Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6760. 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=H:\yr2inorganiclab\Al2Cl4Br2\LAZ_ISOMER5_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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -1.62158 0. 0.63063 Cl 1.62158 0. 0.63063 Cl 0. 1.83881 3.305 Cl 0. -1.83881 3.305 Br 0. 1.99484 -2.13979 Br 0. -1.99484 -2.13979 Al 0. 0. 2.28627 Al 0. 0. -1.0575 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 17 0 -1.621581 0.000000 0.630633 2 17 0 1.621581 0.000000 0.630633 3 17 0 0.000000 1.838811 3.304999 4 17 0 0.000000 -1.838811 3.304999 5 35 0 0.000000 1.994839 -2.139793 6 35 0 0.000000 -1.994839 -2.139793 7 13 0 0.000000 0.000000 2.286269 8 13 0 0.000000 0.000000 -1.057499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.243162 0.000000 3 Cl 3.628083 3.628083 0.000000 4 Cl 3.628083 3.628083 3.677622 0.000000 5 Br 3.779440 3.779440 5.447027 6.659026 0.000000 6 Br 3.779440 3.779440 6.659026 5.447027 3.989678 7 Al 2.317467 2.317467 2.102150 2.102150 4.854833 8 Al 2.340794 2.340794 4.734196 4.734196 2.269525 6 7 8 6 Br 0.000000 7 Al 4.854833 0.000000 8 Al 2.269525 3.343768 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.621581 0.000000 0.630633 2 17 0 1.621581 0.000000 0.630633 3 17 0 0.000000 1.838811 3.304999 4 17 0 0.000000 -1.838811 3.304999 5 35 0 0.000000 1.994839 -2.139793 6 35 0 0.000000 -1.994839 -2.139793 7 13 0 0.000000 0.000000 2.286269 8 13 0 0.000000 0.000000 -1.057499 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4820154 0.2706764 0.1983620 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 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 2 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 3 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 4 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 5 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 6 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 7 13 No pseudopotential on this center. 8 13 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 5 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 **** 6 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 **** 7 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 **** 8 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 **** There are 38 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 36 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 332.7653777621 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2206. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.94D-02 NBF= 36 8 18 22 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 36 8 18 22 ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+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 (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A2) (B2) Virtual (A1) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (A2) (A2) (B2) (A1) (B2) (A1) (B1) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (B1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=8073260. 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) = -571.437968198 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.1101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 84 NBasis= 84 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 84 NOA= 34 NOB= 34 NVA= 50 NVB= 50 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2206. 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=8033874. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 9.44D-15 5.56D-09 XBig12= 1.04D+02 5.06D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 9.44D-15 5.56D-09 XBig12= 9.53D+00 8.14D-01. 18 vectors produced by pass 2 Test12= 9.44D-15 5.56D-09 XBig12= 6.73D-02 6.93D-02. 18 vectors produced by pass 3 Test12= 9.44D-15 5.56D-09 XBig12= 2.67D-04 3.42D-03. 18 vectors produced by pass 4 Test12= 9.44D-15 5.56D-09 XBig12= 7.66D-07 1.73D-04. 18 vectors produced by pass 5 Test12= 9.44D-15 5.56D-09 XBig12= 8.21D-10 5.04D-06. 3 vectors produced by pass 6 Test12= 9.44D-15 5.56D-09 XBig12= 1.30D-12 2.98D-07. 1 vectors produced by pass 7 Test12= 9.44D-15 5.56D-09 XBig12= 1.93D-15 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.90D-15 Solved reduced A of dimension 112 with 18 vectors. Isotropic polarizability for W= 0.000000 95.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (B1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -56.17350 -56.17237 -4.26302 -4.26220 -2.81682 Alpha occ. eigenvalues -- -2.81622 -2.81597 -2.81534 -2.81454 -2.81346 Alpha occ. eigenvalues -- -0.91063 -0.88464 -0.84178 -0.83178 -0.79275 Alpha occ. eigenvalues -- -0.78315 -0.51590 -0.50264 -0.46778 -0.43570 Alpha occ. eigenvalues -- -0.43353 -0.40980 -0.40856 -0.40386 -0.40061 Alpha occ. eigenvalues -- -0.37572 -0.36404 -0.36250 -0.35161 -0.34573 Alpha occ. eigenvalues -- -0.33751 -0.33567 -0.32571 -0.32023 Alpha virt. eigenvalues -- -0.07911 -0.05179 -0.03796 0.00851 0.02184 Alpha virt. eigenvalues -- 0.02277 0.03021 0.05273 0.08707 0.13261 Alpha virt. eigenvalues -- 0.13609 0.14610 0.15257 0.18196 0.18920 Alpha virt. eigenvalues -- 0.19719 0.33208 0.36587 0.36720 0.38551 Alpha virt. eigenvalues -- 0.38586 0.46917 0.47493 0.47844 0.48716 Alpha virt. eigenvalues -- 0.49453 0.50811 0.54348 0.57468 0.57585 Alpha virt. eigenvalues -- 0.62118 0.62487 0.66212 0.70340 0.72015 Alpha virt. eigenvalues -- 0.72220 0.72267 0.73608 0.74459 0.79703 Alpha virt. eigenvalues -- 0.81266 0.81269 0.85674 0.93172 8.20327 Alpha virt. eigenvalues -- 8.55357 8.63979 10.99760 19.20576 19.33943 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (A1)--O (B1)--O Eigenvalues -- -56.17350 -56.17237 -4.26302 -4.26220 -2.81682 1 1 Cl 1S -0.00045 -0.00042 0.00036 0.00033 -0.00032 2 2S 0.00103 0.00093 -0.00147 -0.00136 0.00138 3 3PX -0.00015 -0.00016 0.00040 0.00041 -0.00032 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 3PZ -0.00009 0.00007 0.00014 -0.00008 -0.00042 6 4PX 0.00068 0.00067 -0.00204 -0.00205 0.00186 7 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 4PZ 0.00046 -0.00036 -0.00115 0.00091 0.00239 9 2 Cl 1S -0.00045 -0.00042 0.00036 0.00033 0.00032 10 2S 0.00103 0.00093 -0.00147 -0.00136 -0.00138 11 3PX 0.00015 0.00016 -0.00040 -0.00041 -0.00032 12 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 3PZ -0.00009 0.00007 0.00014 -0.00008 0.00042 14 4PX -0.00068 -0.00067 0.00204 0.00205 0.00186 15 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0.00000 0.00000 78 4PY 0.00000 -0.00242 0.00151 0.00000 0.00000 79 4PZ 0.00000 0.00636 0.02118 0.00002 -0.00059 80 5D 0 0.00000 0.00028 0.00536 0.00000 0.00000 81 5D+1 0.00256 0.00000 0.00000 0.00000 0.00000 82 5D-1 0.00000 0.00890 0.00031 0.00000 0.00000 83 5D+2 0.00000 0.00103 0.00491 0.00000 0.00000 84 5D-2 0.00857 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2PX 1.99283 52 2PY 0.00000 2.01154 53 2PZ 0.00000 0.00000 2.00026 54 3S 0.00000 0.00000 0.00000 0.58560 55 3PX 0.00212 0.00000 0.00000 0.00000 0.13105 56 3PY 0.00000 -0.00977 0.00000 0.00000 0.00000 57 3PZ 0.00000 0.00000 -0.00233 0.00000 0.00000 58 4S 0.00000 0.00000 0.00000 -0.03752 0.00000 59 4PX -0.00129 0.00000 0.00000 0.00000 0.00998 60 4PY 0.00000 -0.00003 0.00000 0.00000 0.00000 61 4PZ 0.00000 0.00000 -0.00135 0.00000 0.00000 62 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 63 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 64 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 65 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 66 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00001 0.00000 69 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 70 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.00000 0.00000 0.00000 -0.00139 0.00000 73 3PX 0.00001 0.00000 0.00000 0.00000 -0.00084 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 -0.00003 -0.00032 0.00000 76 4S 0.00000 0.00000 0.00015 0.00555 0.00000 77 4PX 0.00001 0.00000 0.00000 0.00000 -0.00030 78 4PY 0.00000 -0.00002 0.00000 0.00000 0.00000 79 4PZ 0.00000 0.00000 0.00009 0.00916 0.00000 80 5D 0 0.00000 0.00000 -0.00001 0.00047 0.00000 81 5D+1 0.00000 0.00000 0.00000 0.00000 -0.00025 82 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 83 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 84 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3PY 0.27981 57 3PZ 0.00000 0.19201 58 4S 0.00000 0.00000 0.02548 59 4PX 0.00000 0.00000 0.00000 0.01965 60 4PY -0.02348 0.00000 0.00000 0.00000 0.02128 61 4PZ 0.00000 0.00763 0.00000 0.00000 0.00000 62 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 63 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 64 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 65 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 66 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00003 -0.00014 0.00000 0.00000 69 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 70 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 71 2PZ 0.00000 -0.00003 0.00018 0.00000 0.00000 72 3S 0.00000 -0.00014 0.00476 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 -0.00009 0.00000 74 3PY -0.00011 0.00000 0.00000 0.00000 0.00220 75 3PZ 0.00000 0.00243 -0.00536 0.00000 0.00000 76 4S 0.00000 -0.00522 -0.00742 0.00000 0.00000 77 4PX 0.00000 0.00000 0.00000 0.00080 0.00000 78 4PY 0.00194 0.00000 0.00000 0.00000 0.00064 79 4PZ 0.00000 -0.00347 -0.00946 0.00000 0.00000 80 5D 0 0.00000 0.00157 0.00009 0.00000 0.00000 81 5D+1 0.00000 0.00000 0.00000 -0.00015 0.00000 82 5D-1 0.00011 0.00000 0.00000 0.00000 0.00016 83 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 84 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 4PZ 0.04872 62 5D 0 0.00000 0.01310 63 5D+1 0.00000 0.00000 0.01693 64 5D-1 0.00000 0.00000 0.00000 0.02552 65 5D+2 0.00000 0.00000 0.00000 0.00000 0.02064 66 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00028 0.00000 0.00000 0.00000 0.00000 69 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PZ 0.00013 -0.00001 0.00000 0.00000 0.00000 72 3S 0.00649 0.00043 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 -0.00025 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00010 0.00000 75 3PZ -0.00310 0.00164 0.00000 0.00000 0.00000 76 4S -0.01090 0.00024 0.00000 0.00000 0.00000 77 4PX 0.00000 0.00000 -0.00019 0.00000 0.00000 78 4PY 0.00000 0.00000 0.00000 0.00013 0.00000 79 4PZ -0.00833 0.00012 0.00000 0.00000 0.00000 80 5D 0 0.00000 0.00040 0.00000 0.00000 0.00000 81 5D+1 0.00000 0.00000 -0.00003 0.00000 0.00000 82 5D-1 0.00000 0.00000 0.00000 0.00006 0.00000 83 5D+2 0.00000 0.00000 0.00000 0.00000 -0.00001 84 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 5D-2 0.01213 67 8 Al 1S 0.00000 2.13117 68 2S 0.00000 -0.13233 2.20574 69 2PX 0.00000 0.00000 0.00000 1.99196 70 2PY 0.00000 0.00000 0.00000 0.00000 2.01075 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.00000 0.00017 -0.05033 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00240 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 -0.01083 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4S 0.00000 0.00008 -0.00126 0.00000 0.00000 77 4PX 0.00000 0.00000 0.00000 -0.00135 0.00000 78 4PY 0.00000 0.00000 0.00000 0.00000 0.00001 79 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 81 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 83 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 84 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PZ 1.99905 72 3S 0.00000 0.63655 73 3PX 0.00000 0.00000 0.12988 74 3PY 0.00000 0.00000 0.00000 0.29172 75 3PZ -0.00214 0.00000 0.00000 0.00000 0.19031 76 4S 0.00000 -0.03092 0.00000 0.00000 0.00000 77 4PX 0.00000 0.00000 0.01020 0.00000 0.00000 78 4PY 0.00000 0.00000 0.00000 -0.03057 0.00000 79 4PZ -0.00151 0.00000 0.00000 0.00000 0.00702 80 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 81 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 83 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 84 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 4S 0.02532 77 4PX 0.00000 0.01754 78 4PY 0.00000 0.00000 0.01914 79 4PZ 0.00000 0.00000 0.00000 0.04234 80 5D 0 0.00000 0.00000 0.00000 0.00000 0.01176 81 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 83 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 84 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 81 5D+1 0.01543 82 5D-1 0.00000 0.02089 83 5D+2 0.00000 0.00000 0.01724 84 5D-2 0.00000 0.00000 0.00000 0.01067 Gross orbital populations: 1 1 1 Cl 1S 1.16714 2 2S 0.78416 3 3PX 0.86339 4 3PY 0.94124 5 3PZ 0.83049 6 4PX 0.83713 7 4PY 0.98097 8 4PZ 0.78736 9 2 Cl 1S 1.16714 10 2S 0.78416 11 3PX 0.86339 12 3PY 0.94124 13 3PZ 0.83049 14 4PX 0.83713 15 4PY 0.98097 16 4PZ 0.78736 17 3 Cl 1S 1.16559 18 2S 0.77322 19 3PX 0.90716 20 3PY 0.82561 21 3PZ 0.88516 22 4PX 0.97388 23 4PY 0.73799 24 4PZ 0.88772 25 4 Cl 1S 1.16559 26 2S 0.77322 27 3PX 0.90716 28 3PY 0.82561 29 3PZ 0.88516 30 4PX 0.97388 31 4PY 0.73799 32 4PZ 0.88772 33 5 Br 1S 0.48138 34 2S 1.47909 35 3PX 0.96926 36 3PY 0.85647 37 3PZ 0.94170 38 4PX 0.91628 39 4PY 0.66535 40 4PZ 0.82909 41 6 Br 1S 0.48138 42 2S 1.47909 43 3PX 0.96926 44 3PY 0.85647 45 3PZ 0.94170 46 4PX 0.91628 47 4PY 0.66535 48 4PZ 0.82909 49 7 Al 1S 1.99970 50 2S 1.99532 51 2PX 1.98715 52 2PY 1.98824 53 2PZ 1.98718 54 3S 0.83026 55 3PX 0.32206 56 3PY 0.52226 57 3PZ 0.41668 58 4S -0.07165 59 4PX 0.06721 60 4PY 0.02249 61 4PZ 0.08146 62 5D 0 0.05254 63 5D+1 0.07864 64 5D-1 0.10000 65 5D+2 0.08367 66 5D-2 0.05053 67 8 Al 1S 1.99972 68 2S 1.99554 69 2PX 1.98704 70 2PY 1.98826 71 2PZ 1.98708 72 3S 0.88719 73 3PX 0.31530 74 3PY 0.54370 75 3PZ 0.41442 76 4S -0.06263 77 4PX 0.06984 78 4PY -0.00419 79 4PZ 0.07921 80 5D 0 0.04611 81 5D+1 0.07214 82 5D-1 0.08181 83 5D+2 0.06955 84 5D-2 0.04253 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 6.893909 -0.042523 -0.011835 -0.011835 -0.014398 -0.014398 2 Cl -0.042523 6.893909 -0.011835 -0.011835 -0.014398 -0.014398 3 Cl -0.011835 -0.011835 6.760322 -0.010915 -0.000003 -0.000001 4 Cl -0.011835 -0.011835 -0.010915 6.760322 -0.000001 -0.000003 5 Br -0.014398 -0.014398 -0.000003 -0.000001 6.748965 -0.016538 6 Br -0.014398 -0.014398 -0.000001 -0.000003 -0.016538 6.748965 7 Al 0.203899 0.203899 0.433109 0.433109 -0.001672 -0.001672 8 Al 0.189053 0.189053 -0.002522 -0.002522 0.436671 0.436671 7 8 1 Cl 0.203899 0.189053 2 Cl 0.203899 0.189053 3 Cl 0.433109 -0.002522 4 Cl 0.433109 -0.002522 5 Br -0.001672 0.436671 6 Br -0.001672 0.436671 7 Al 11.261577 -0.018508 8 Al -0.018508 11.284732 Mulliken charges: 1 1 Cl -0.191871 2 Cl -0.191871 3 Cl -0.156320 4 Cl -0.156320 5 Br -0.138626 6 Br -0.138626 7 Al 0.486259 8 Al 0.487374 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.191871 2 Cl -0.191871 3 Cl -0.156320 4 Cl -0.156320 5 Br -0.138626 6 Br -0.138626 7 Al 0.486259 8 Al 0.487374 APT charges: 1 1 Cl -0.772833 2 Cl -0.772833 3 Cl -0.580716 4 Cl -0.580716 5 Br -0.519666 6 Br -0.519666 7 Al 1.898813 8 Al 1.847616 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.772833 2 Cl -0.772833 3 Cl -0.580716 4 Cl -0.580716 5 Br -0.519666 6 Br -0.519666 7 Al 1.898813 8 Al 1.847616 Electronic spatial extent (au): = 1834.3336 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5761 Tot= 0.5761 Quadrupole moment (field-independent basis, Debye-Ang): XX= -103.1058 YY= -112.7982 ZZ= -114.1844 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.9236 YY= -2.7687 ZZ= -4.1549 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -154.8220 XYY= 0.0000 XXY= 0.0000 XXZ= -42.3553 XZZ= 0.0000 YZZ= 0.0000 YYZ= -56.1266 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.3040 YYYY= -1350.1394 ZZZZ= -3226.7688 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -314.4154 XXZZ= -579.3081 YYZZ= -795.6404 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.327653777621D+02 E-N=-1.992056902742D+03 KE= 5.147581254403D+02 Symmetry A1 KE= 4.130912468888D+02 Symmetry A2 KE= 4.826871845006D+00 Symmetry B1 KE= 4.708247178162D+01 Symmetry B2 KE= 4.975753492492D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -56.173497 79.223345 2 (A1)--O -56.172366 79.224694 3 (A1)--O -4.263023 10.836387 4 (A1)--O -4.262196 10.838421 5 (B1)--O -2.816822 9.814466 6 (A1)--O -2.816224 9.804140 7 (B1)--O -2.815969 9.814810 8 (A1)--O -2.815340 9.805675 9 (B2)--O -2.814536 9.800696 10 (B2)--O -2.813463 9.804462 11 (A1)--O -0.910635 0.545686 12 (B1)--O -0.884641 0.574229 13 (A1)--O -0.841781 0.587449 14 (B2)--O -0.831780 0.588789 15 (A1)--O -0.792746 0.496610 16 (B2)--O -0.783153 0.493838 17 (A1)--O -0.515898 0.962966 18 (A1)--O -0.502636 0.902013 19 (B1)--O -0.467778 0.878132 20 (B2)--O -0.435698 0.815999 21 (A1)--O -0.433530 0.955110 22 (A1)--O -0.409798 0.889551 23 (B1)--O -0.408558 0.959222 24 (A2)--O -0.403857 0.864497 25 (B2)--O -0.400612 0.953702 26 (B2)--O -0.375723 0.842872 27 (A1)--O -0.364042 0.835171 28 (B1)--O -0.362503 0.838575 29 (A2)--O -0.351606 0.881134 30 (B2)--O -0.345735 0.898776 31 (A1)--O -0.337511 0.638408 32 (B1)--O -0.335666 0.661802 33 (A2)--O -0.325710 0.667805 34 (B2)--O -0.320233 0.679634 35 (A1)--V -0.079113 1.334219 36 (A1)--V -0.051792 1.709013 37 (B1)--V -0.037961 1.006829 38 (A1)--V 0.008506 0.948842 39 (B1)--V 0.021839 1.086585 40 (A1)--V 0.022767 0.948561 41 (B2)--V 0.030206 0.805619 42 (B2)--V 0.052726 0.895787 43 (A1)--V 0.087065 0.874913 44 (B1)--V 0.132613 1.055705 45 (A1)--V 0.136090 1.253906 46 (B1)--V 0.146098 1.037701 47 (B2)--V 0.152566 1.337110 48 (A1)--V 0.181958 1.245068 49 (B2)--V 0.189202 1.311852 50 (A1)--V 0.197188 0.736334 51 (A1)--V 0.332084 1.215289 52 (B2)--V 0.365866 1.056490 53 (A2)--V 0.367195 1.238607 54 (A1)--V 0.385506 1.058230 55 (A2)--V 0.385856 1.316111 56 (A1)--V 0.469168 1.225587 57 (B1)--V 0.474925 1.364741 58 (B2)--V 0.478436 1.422229 59 (A1)--V 0.487155 1.372914 60 (B1)--V 0.494535 1.426129 61 (A2)--V 0.508113 1.159356 62 (B2)--V 0.543484 1.208002 63 (A1)--V 0.574682 1.405315 64 (B1)--V 0.575853 1.297715 65 (B2)--V 0.621177 1.573361 66 (A1)--V 0.624866 1.405954 67 (A2)--V 0.662124 1.562815 68 (A1)--V 0.703398 1.676186 69 (A2)--V 0.720147 1.687776 70 (B1)--V 0.722196 1.690599 71 (B2)--V 0.722672 1.666079 72 (A1)--V 0.736083 1.736514 73 (B2)--V 0.744587 1.794819 74 (B2)--V 0.797029 1.796950 75 (A1)--V 0.812659 1.789665 76 (B1)--V 0.812688 1.746257 77 (B1)--V 0.856742 1.767433 78 (A1)--V 0.931723 1.843304 79 (A1)--V 8.203271 2.981657 80 (B1)--V 8.553573 3.084110 81 (B2)--V 8.639792 3.025374 82 (A1)--V 10.997603 3.723202 83 (A1)--V 19.205759 4.376111 84 (B2)--V 19.339430 4.365009 Total kinetic energy from orbitals= 5.147581254403D+02 Exact polarizability: 66.972 0.000 111.135 0.000 0.000 108.301 Approx polarizability: 89.680 0.000 155.467 0.000 0.000 123.541 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 21588 in NPA, 28558 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Val( 3S) 1.86849 -0.81043 2 Cl 1 S Ryd( 4S) 0.00086 8.84634 3 Cl 1 px Val( 3p) 1.84894 -0.41635 4 Cl 1 px Ryd( 4p) 0.00019 1.02690 5 Cl 1 py Val( 3p) 1.94946 -0.39417 6 Cl 1 py Ryd( 4p) 0.00017 0.73091 7 Cl 1 pz Val( 3p) 1.76353 -0.41536 8 Cl 1 pz Ryd( 4p) 0.00014 0.87081 9 Cl 2 S Val( 3S) 1.86849 -0.81043 10 Cl 2 S Ryd( 4S) 0.00086 8.84634 11 Cl 2 px Val( 3p) 1.84894 -0.41635 12 Cl 2 px Ryd( 4p) 0.00019 1.02690 13 Cl 2 py Val( 3p) 1.94946 -0.39417 14 Cl 2 py Ryd( 4p) 0.00017 0.73091 15 Cl 2 pz Val( 3p) 1.76353 -0.41536 16 Cl 2 pz Ryd( 4p) 0.00014 0.87081 17 Cl 3 S Val( 3S) 1.89167 -0.76061 18 Cl 3 S Ryd( 4S) 0.00033 8.10646 19 Cl 3 px Val( 3p) 1.91934 -0.34336 20 Cl 3 px Ryd( 4p) 0.00026 0.73272 21 Cl 3 py Val( 3p) 1.77863 -0.36438 22 Cl 3 py Ryd( 4p) 0.00062 0.87959 23 Cl 3 pz Val( 3p) 1.87799 -0.34815 24 Cl 3 pz Ryd( 4p) 0.00024 0.86484 25 Cl 4 S Val( 3S) 1.89167 -0.76061 26 Cl 4 S Ryd( 4S) 0.00033 8.10646 27 Cl 4 px Val( 3p) 1.91934 -0.34336 28 Cl 4 px Ryd( 4p) 0.00026 0.73272 29 Cl 4 py Val( 3p) 1.77863 -0.36438 30 Cl 4 py Ryd( 4p) 0.00062 0.87959 31 Cl 4 pz Val( 3p) 1.87799 -0.34815 32 Cl 4 pz Ryd( 4p) 0.00024 0.86484 33 Br 5 S Val( 4S) 1.88437 -0.71430 34 Br 5 S Ryd( 5S) 0.00008 18.93478 35 Br 5 px Val( 4p) 1.91239 -0.31749 36 Br 5 px Ryd( 5p) 0.00034 0.54729 37 Br 5 py Val( 4p) 1.71745 -0.33462 38 Br 5 py Ryd( 5p) 0.00093 0.56580 39 Br 5 pz Val( 4p) 1.85798 -0.32073 40 Br 5 pz Ryd( 5p) 0.00041 0.60231 41 Br 6 S Val( 4S) 1.88437 -0.71430 42 Br 6 S Ryd( 5S) 0.00008 18.93478 43 Br 6 px Val( 4p) 1.91239 -0.31749 44 Br 6 px Ryd( 5p) 0.00034 0.54729 45 Br 6 py Val( 4p) 1.71745 -0.33462 46 Br 6 py Ryd( 5p) 0.00093 0.56580 47 Br 6 pz Val( 4p) 1.85798 -0.32073 48 Br 6 pz Ryd( 5p) 0.00041 0.60231 49 Al 7 S Cor( 1S) 2.00000 -55.51822 50 Al 7 S Cor( 2S) 1.99946 -4.88668 51 Al 7 S Val( 3S) 0.61907 -0.21856 52 Al 7 S Ryd( 4S) 0.00108 0.21751 53 Al 7 px Cor( 2p) 1.99991 -2.81487 54 Al 7 px Val( 3p) 0.29769 -0.04973 55 Al 7 px Ryd( 4p) 0.00359 0.16518 56 Al 7 py Cor( 2p) 1.99996 -2.81012 57 Al 7 py Val( 3p) 0.33069 0.06046 58 Al 7 py Ryd( 4p) 0.00820 0.24888 59 Al 7 pz Cor( 2p) 1.99991 -2.81312 60 Al 7 pz Val( 3p) 0.31228 -0.00526 61 Al 7 pz Ryd( 4p) 0.00522 0.20633 62 Al 7 dxy Ryd( 3d) 0.00930 0.41462 63 Al 7 dxz Ryd( 3d) 0.00995 0.65756 64 Al 7 dyz Ryd( 3d) 0.01507 0.58900 65 Al 7 dx2y2 Ryd( 3d) 0.01160 0.60023 66 Al 7 dz2 Ryd( 3d) 0.00903 0.45403 67 Al 8 S Cor( 1S) 2.00000 -55.54942 68 Al 8 S Cor( 2S) 1.99957 -4.85380 69 Al 8 S Val( 3S) 0.70528 -0.25254 70 Al 8 S Ryd( 4S) 0.00228 0.22847 71 Al 8 px Cor( 2p) 1.99992 -2.81423 72 Al 8 px Val( 3p) 0.31088 -0.06486 73 Al 8 px Ryd( 4p) 0.00379 0.17020 74 Al 8 py Cor( 2p) 1.99996 -2.81014 75 Al 8 py Val( 3p) 0.38368 0.02276 76 Al 8 py Ryd( 4p) 0.01499 0.26334 77 Al 8 pz Cor( 2p) 1.99993 -2.81277 78 Al 8 pz Val( 3p) 0.33685 -0.02899 79 Al 8 pz Ryd( 4p) 0.00719 0.22740 80 Al 8 dxy Ryd( 3d) 0.00858 0.39776 81 Al 8 dxz Ryd( 3d) 0.00922 0.66319 82 Al 8 dyz Ryd( 3d) 0.01563 0.50382 83 Al 8 dx2y2 Ryd( 3d) 0.01195 0.55382 84 Al 8 dz2 Ryd( 3d) 0.00862 0.45619 [ 96 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 -0.43178 10.00000 7.43042 0.00136 17.43178 Cl 2 -0.43178 10.00000 7.43042 0.00136 17.43178 Cl 3 -0.46909 10.00000 7.46764 0.00146 17.46909 Cl 4 -0.46909 10.00000 7.46764 0.00146 17.46909 Br 5 -0.37396 28.00000 7.37219 0.00176 35.37396 Br 6 -0.37396 28.00000 7.37219 0.00176 35.37396 Al 7 1.36799 9.99924 1.55973 0.07305 11.63201 Al 8 1.18167 9.99939 1.73669 0.08226 11.81833 ======================================================================= * Total * 0.00000 115.99862 47.83692 0.16446 164.00000 Natural Population -------------------------------------------------------- Effective Core 96.00000 Core 19.99862 ( 99.9931% of 20) Valence 47.83692 ( 99.6602% of 48) Natural Minimal Basis 163.83554 ( 99.8997% of 164) Natural Rydberg Basis 0.16446 ( 0.1003% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.87)3p( 5.56) Cl 2 [core]3S( 1.87)3p( 5.56) Cl 3 [core]3S( 1.89)3p( 5.58) Cl 4 [core]3S( 1.89)3p( 5.58) Br 5 [core]4S( 1.88)4p( 5.49) Br 6 [core]4S( 1.88)4p( 5.49) Al 7 [core]3S( 0.62)3p( 0.94)3d( 0.05)4p( 0.02) Al 8 [core]3S( 0.71)3p( 1.03)3d( 0.05)4p( 0.03) 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) 1.90 162.87002 1.12998 10 8 0 16 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 96.00000 Core 19.99862 ( 99.993% of 20) Valence Lewis 46.87141 ( 97.649% of 48) ================== ============================ Total Lewis 162.87002 ( 99.311% of 164) ----------------------------------------------------- Valence non-Lewis 0.93799 ( 0.572% of 164) Rydberg non-Lewis 0.19199 ( 0.117% of 164) ================== ============================ Total non-Lewis 1.12998 ( 0.689% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96528) BD ( 1)Cl 1 -Al 7 ( 88.11%) 0.9387*Cl 1 s( 21.93%)p 3.56( 78.07%) 0.4682 0.0074 0.5218 0.0017 0.0000 0.0000 0.7130 -0.0001 ( 11.89%) 0.3448*Al 7 s( 19.98%)p 3.84( 76.80%)d 0.16( 3.22%) 0.0000 -0.0011 0.4464 0.0223 -0.0002 -0.6894 -0.0493 0.0000 0.0000 0.0000 0.0003 -0.5383 -0.0242 0.0000 0.1493 0.0000 0.0853 0.0509 2. (1.96601) BD ( 1)Cl 1 -Al 8 ( 88.26%) 0.9395*Cl 1 s( 24.28%)p 3.12( 75.72%) 0.4927 0.0073 0.5156 0.0006 0.0000 0.0000 -0.7009 0.0009 ( 11.74%) 0.3426*Al 8 s( 19.36%)p 4.01( 77.69%)d 0.15( 2.95%) 0.0000 -0.0009 0.4390 0.0299 -0.0002 -0.6916 -0.0303 0.0000 0.0000 0.0000 -0.0002 0.5454 0.0143 0.0000 -0.1440 0.0000 0.0791 0.0496 3. (1.96528) BD ( 1)Cl 2 -Al 7 ( 88.11%) 0.9387*Cl 2 s( 21.93%)p 3.56( 78.07%) 0.4682 0.0074 -0.5218 -0.0017 0.0000 0.0000 0.7130 -0.0001 ( 11.89%) 0.3448*Al 7 s( 19.98%)p 3.84( 76.80%)d 0.16( 3.22%) 0.0000 -0.0011 0.4464 0.0223 0.0002 0.6894 0.0493 0.0000 0.0000 0.0000 0.0003 -0.5383 -0.0242 0.0000 -0.1493 0.0000 0.0853 0.0509 4. (1.96601) BD ( 1)Cl 2 -Al 8 ( 88.26%) 0.9395*Cl 2 s( 24.28%)p 3.12( 75.72%) -0.4927 -0.0073 0.5156 0.0006 0.0000 0.0000 0.7009 -0.0009 ( 11.74%) 0.3426*Al 8 s( 19.36%)p 4.01( 77.69%)d 0.15( 2.95%) 0.0000 0.0009 -0.4390 -0.0299 -0.0002 -0.6916 -0.0303 0.0000 0.0000 0.0000 0.0002 -0.5454 -0.0143 0.0000 -0.1440 0.0000 -0.0791 -0.0496 5. (1.97276) BD ( 1)Cl 3 -Al 7 ( 82.48%) 0.9082*Cl 3 s( 26.43%)p 2.78( 73.57%) -0.5140 -0.0082 0.0000 0.0000 0.7457 0.0178 0.4233 0.0078 ( 17.52%) 0.4186*Al 7 s( 29.98%)p 2.23( 66.88%)d 0.10( 3.14%) 0.0000 0.0002 -0.5473 0.0141 0.0000 0.0000 0.0000 0.0000 -0.6921 -0.0587 -0.0001 -0.4306 -0.0306 0.0000 0.0000 -0.1324 0.1100 0.0423 6. (1.97276) BD ( 1)Cl 4 -Al 7 ( 82.48%) 0.9082*Cl 4 s( 26.43%)p 2.78( 73.57%) 0.5140 0.0082 0.0000 0.0000 0.7457 0.0178 -0.4233 -0.0078 ( 17.52%) 0.4186*Al 7 s( 29.98%)p 2.23( 66.88%)d 0.10( 3.14%) 0.0000 -0.0002 0.5473 -0.0141 0.0000 0.0000 0.0000 0.0000 -0.6921 -0.0587 0.0001 0.4306 0.0306 0.0000 0.0000 -0.1324 -0.1100 -0.0423 7. (1.96556) BD ( 1)Br 5 -Al 8 ( 78.60%) 0.8866*Br 5 s( 22.11%)p 3.52( 77.89%) -0.4702 0.0034 0.0000 0.0000 0.7711 0.0234 -0.4285 -0.0110 ( 21.40%) 0.4626*Al 8 s( 30.62%)p 2.18( 66.68%)d 0.09( 2.70%) 0.0000 0.0001 -0.5531 0.0161 0.0000 0.0000 0.0000 0.0000 -0.6933 -0.0685 0.0000 0.4248 0.0317 0.0000 0.0000 0.1212 0.1032 0.0403 8. (1.96556) BD ( 1)Br 6 -Al 8 ( 78.60%) 0.8866*Br 6 s( 22.11%)p 3.52( 77.89%) 0.4702 -0.0034 0.0000 0.0000 0.7711 0.0234 0.4285 0.0110 ( 21.40%) 0.4626*Al 8 s( 30.62%)p 2.18( 66.68%)d 0.09( 2.70%) 0.0000 -0.0001 0.5531 -0.0161 0.0000 0.0000 0.0000 0.0000 -0.6933 -0.0685 0.0000 -0.4248 -0.0317 0.0000 0.0000 0.1212 -0.1032 -0.0403 9. (2.00000) CR ( 1)Al 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 10. (1.99946) CR ( 2)Al 7 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 11. (1.99991) CR ( 3)Al 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 12. (1.99996) CR ( 4)Al 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99991) CR ( 5)Al 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 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 15. (1.99957) CR ( 2)Al 8 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0009 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 16. (1.99992) CR ( 3)Al 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 17. (1.99996) CR ( 4)Al 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99993) CR ( 5)Al 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.97894) LP ( 1)Cl 1 s( 53.81%)p 0.86( 46.19%) 0.7335 -0.0100 -0.6794 0.0006 0.0000 0.0000 0.0157 -0.0001 20. (1.94946) LP ( 2)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0010 0.0000 0.0000 21. (1.97894) LP ( 1)Cl 2 s( 53.81%)p 0.86( 46.19%) 0.7335 -0.0100 0.6794 -0.0006 0.0000 0.0000 0.0157 -0.0001 22. (1.94946) LP ( 2)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0010 0.0000 0.0000 23. (1.98167) LP ( 1)Cl 3 s( 73.56%)p 0.36( 26.44%) 0.8577 -0.0044 0.0000 0.0000 0.4542 0.0030 0.2411 0.0013 24. (1.92610) LP ( 2)Cl 3 s( 0.02%)p99.99( 99.98%) 0.0125 -0.0003 0.0000 0.0000 -0.4871 0.0035 0.8732 -0.0060 25. (1.91950) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0089 0.0000 0.0000 0.0000 0.0000 26. (1.98167) LP ( 1)Cl 4 s( 73.56%)p 0.36( 26.44%) 0.8577 -0.0044 0.0000 0.0000 -0.4542 -0.0030 0.2411 0.0013 27. (1.92610) LP ( 2)Cl 4 s( 0.02%)p99.99( 99.98%) 0.0125 -0.0003 0.0000 0.0000 0.4871 -0.0035 0.8732 -0.0060 28. (1.91950) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0089 0.0000 0.0000 0.0000 0.0000 29. (1.97576) LP ( 1)Br 5 s( 77.83%)p 0.28( 22.17%) 0.8822 0.0016 0.0000 0.0000 0.4238 0.0026 -0.2052 -0.0013 30. (1.92204) LP ( 2)Br 5 s( 0.05%)p99.99( 99.95%) 0.0234 0.0002 0.0000 0.0000 -0.4747 0.0044 -0.8798 0.0080 31. (1.91262) LP ( 3)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 -0.0109 0.0000 0.0000 0.0000 0.0000 32. (1.97576) LP ( 1)Br 6 s( 77.83%)p 0.28( 22.17%) 0.8822 0.0016 0.0000 0.0000 -0.4238 -0.0026 -0.2052 -0.0013 33. (1.92204) LP ( 2)Br 6 s( 0.05%)p99.99( 99.95%) 0.0234 0.0002 0.0000 0.0000 0.4747 -0.0044 -0.8798 0.0080 34. (1.91262) LP ( 3)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 -0.0109 0.0000 0.0000 0.0000 0.0000 35. (0.00057) RY*( 1)Cl 1 s( 69.25%)p 0.44( 30.75%) 0.0011 0.8322 -0.0116 -0.5495 0.0000 0.0000 0.0005 0.0733 36. (0.00017) RY*( 2)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0010 1.0000 0.0000 0.0000 37. (0.00014) RY*( 3)Cl 1 s( 1.24%)p79.73( 98.76%) 0.0003 0.1113 -0.0011 0.0361 0.0000 0.0000 -0.0007 -0.9931 38. (0.00002) RY*( 4)Cl 1 s( 29.49%)p 2.39( 70.51%) 39. (0.00057) RY*( 1)Cl 2 s( 69.25%)p 0.44( 30.75%) 0.0011 0.8322 0.0116 0.5495 0.0000 0.0000 0.0005 0.0733 40. (0.00017) RY*( 2)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0010 1.0000 0.0000 0.0000 41. (0.00014) RY*( 3)Cl 2 s( 1.24%)p79.73( 98.76%) 0.0003 0.1113 0.0011 -0.0361 0.0000 0.0000 -0.0007 -0.9931 42. (0.00002) RY*( 4)Cl 2 s( 29.49%)p 2.39( 70.51%) 43. (0.00021) RY*( 1)Cl 3 s( 75.77%)p 0.32( 24.23%) 0.0032 0.8704 0.0000 0.0000 -0.0008 0.4333 -0.0003 0.2335 44. (0.00011) RY*( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0089 1.0000 0.0000 0.0000 0.0000 0.0000 45. (0.00006) RY*( 3)Cl 3 s( 0.22%)p99.99( 99.78%) 46. (0.00003) RY*( 4)Cl 3 s( 24.01%)p 3.16( 75.99%) 47. (0.00021) RY*( 1)Cl 4 s( 75.77%)p 0.32( 24.23%) 0.0032 0.8704 0.0000 0.0000 0.0008 -0.4333 -0.0003 0.2335 48. (0.00011) RY*( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0089 1.0000 0.0000 0.0000 0.0000 0.0000 49. (0.00006) RY*( 3)Cl 4 s( 0.22%)p99.99( 99.78%) 50. (0.00003) RY*( 4)Cl 4 s( 24.01%)p 3.16( 75.99%) 51. (0.00011) RY*( 1)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0109 0.9999 0.0000 0.0000 0.0000 0.0000 52. (0.00008) RY*( 2)Br 5 s( 55.15%)p 0.81( 44.85%) 53. (0.00008) RY*( 3)Br 5 s( 0.84%)p99.99( 99.16%) 54. (0.00002) RY*( 4)Br 5 s( 44.02%)p 1.27( 55.98%) 55. (0.00011) RY*( 1)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0109 0.9999 0.0000 0.0000 0.0000 0.0000 56. (0.00008) RY*( 2)Br 6 s( 55.15%)p 0.81( 44.85%) 57. (0.00008) RY*( 3)Br 6 s( 0.84%)p99.99( 99.16%) 58. (0.00002) RY*( 4)Br 6 s( 44.02%)p 1.27( 55.98%) 59. (0.02674) RY*( 1)Al 7 s( 0.16%)p99.99( 22.90%)d99.99( 76.94%) 0.0000 0.0000 0.0369 0.0160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2100 -0.4301 0.0000 0.0000 0.0000 0.6630 0.5742 60. (0.02197) RY*( 2)Al 7 s( 0.00%)p 1.00( 21.69%)d 3.61( 78.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.2209 -0.4099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8850 0.0000 0.0000 0.0000 61. (0.02180) RY*( 3)Al 7 s( 0.00%)p 1.00( 33.45%)d 1.99( 66.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2020 0.5419 0.0000 0.0000 0.0000 0.0000 0.0000 0.8158 0.0000 0.0000 62. (0.00930) RY*( 4)Al 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 63. (0.00363) RY*( 5)Al 7 s( 4.02%)p 4.61( 18.51%)d19.28( 77.47%) 0.0000 0.0000 0.0211 0.1993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0321 -0.4291 0.0000 0.0000 0.0000 0.3893 -0.7894 64. (0.00361) RY*( 6)Al 7 s( 0.00%)p 1.00( 70.06%)d 0.43( 29.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0338 0.8363 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5472 0.0000 0.0000 65. (0.00158) RY*( 7)Al 7 s( 9.27%)p 5.59( 51.78%)d 4.20( 38.95%) 0.0000 0.0000 -0.0198 0.3038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0509 -0.7178 0.0000 0.0000 0.0000 -0.6011 0.1679 66. (0.00150) RY*( 8)Al 7 s( 0.00%)p 1.00( 82.77%)d 0.21( 17.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0248 0.9094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4151 0.0000 0.0000 0.0000 67. (0.00050) RY*( 9)Al 7 s( 86.63%)p 0.13( 11.47%)d 0.02( 1.90%) 0.0000 0.0000 -0.0035 0.9308 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0451 0.3357 0.0000 0.0000 0.0000 0.0940 0.1007 68. (0.02660) RY*( 1)Al 8 s( 0.00%)p 1.00( 53.40%)d 0.87( 46.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1891 0.7058 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6827 0.0000 0.0000 69. (0.02657) RY*( 2)Al 8 s( 1.63%)p14.31( 23.35%)d45.97( 75.02%) 0.0000 0.0000 0.0409 0.1210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1980 0.4408 0.0000 0.0000 0.0000 0.6607 0.5601 70. (0.02062) RY*( 3)Al 8 s( 0.00%)p 1.00( 16.33%)d 5.12( 83.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2056 0.3479 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9147 0.0000 0.0000 0.0000 71. (0.00858) RY*( 4)Al 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 72. (0.00538) RY*( 5)Al 8 s( 0.00%)p 1.00( 49.54%)d 1.02( 50.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0548 0.7017 0.0000 0.0000 0.0000 0.0000 0.0000 0.7104 0.0000 0.0000 73. (0.00497) RY*( 6)Al 8 s( 22.91%)p 1.65( 37.87%)d 1.71( 39.22%) 0.0000 0.0000 0.0106 0.4785 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 0.6154 0.0000 0.0000 0.0000 0.0318 -0.6255 74. (0.00237) RY*( 7)Al 8 s( 0.00%)p 1.00( 87.81%)d 0.14( 12.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0317 0.9365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3491 0.0000 0.0000 0.0000 75. (0.00223) RY*( 8)Al 8 s( 0.05%)p99.99( 27.20%)d99.99( 72.75%) 0.0000 0.0000 0.0204 0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0651 -0.5174 0.0000 0.0000 0.0000 0.7157 -0.4639 76. (0.00085) RY*( 9)Al 8 s( 75.44%)p 0.21( 15.75%)d 0.12( 8.81%) 0.0000 0.0000 -0.0216 0.8683 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0256 -0.3961 0.0000 0.0000 0.0000 -0.1281 0.2677 77. (0.14077) BD*( 1)Cl 1 -Al 7 ( 11.89%) 0.3448*Cl 1 s( 21.93%)p 3.56( 78.07%) -0.4682 -0.0074 -0.5218 -0.0017 0.0000 0.0000 -0.7130 0.0001 ( 88.11%) -0.9387*Al 7 s( 19.98%)p 3.84( 76.80%)d 0.16( 3.22%) 0.0000 0.0011 -0.4464 -0.0223 0.0002 0.6894 0.0493 0.0000 0.0000 0.0000 -0.0003 0.5383 0.0242 0.0000 -0.1493 0.0000 -0.0853 -0.0509 78. (0.16091) BD*( 1)Cl 1 -Al 8 ( 11.74%) 0.3426*Cl 1 s( 24.28%)p 3.12( 75.72%) -0.4927 -0.0073 -0.5156 -0.0006 0.0000 0.0000 0.7009 -0.0009 ( 88.26%) -0.9395*Al 8 s( 19.36%)p 4.01( 77.69%)d 0.15( 2.95%) 0.0000 0.0009 -0.4390 -0.0299 0.0002 0.6916 0.0303 0.0000 0.0000 0.0000 0.0002 -0.5454 -0.0143 0.0000 0.1440 0.0000 -0.0791 -0.0496 79. (0.14077) BD*( 1)Cl 2 -Al 7 ( 11.89%) 0.3448*Cl 2 s( 21.93%)p 3.56( 78.07%) -0.4682 -0.0074 0.5218 0.0017 0.0000 0.0000 -0.7130 0.0001 ( 88.11%) -0.9387*Al 7 s( 19.98%)p 3.84( 76.80%)d 0.16( 3.22%) 0.0000 0.0011 -0.4464 -0.0223 -0.0002 -0.6894 -0.0493 0.0000 0.0000 0.0000 -0.0003 0.5383 0.0242 0.0000 0.1493 0.0000 -0.0853 -0.0509 80. (0.16091) BD*( 1)Cl 2 -Al 8 ( 11.74%) 0.3426*Cl 2 s( 24.28%)p 3.12( 75.72%) 0.4927 0.0073 -0.5156 -0.0006 0.0000 0.0000 -0.7009 0.0009 ( 88.26%) -0.9395*Al 8 s( 19.36%)p 4.01( 77.69%)d 0.15( 2.95%) 0.0000 -0.0009 0.4390 0.0299 0.0002 0.6916 0.0303 0.0000 0.0000 0.0000 -0.0002 0.5454 0.0143 0.0000 0.1440 0.0000 0.0791 0.0496 81. (0.08204) BD*( 1)Cl 3 -Al 7 ( 17.52%) 0.4186*Cl 3 s( 26.43%)p 2.78( 73.57%) 0.5140 0.0082 0.0000 0.0000 -0.7457 -0.0178 -0.4233 -0.0078 ( 82.48%) -0.9082*Al 7 s( 29.98%)p 2.23( 66.88%)d 0.10( 3.14%) 0.0000 -0.0002 0.5473 -0.0141 0.0000 0.0000 0.0000 0.0000 0.6921 0.0587 0.0001 0.4306 0.0306 0.0000 0.0000 0.1324 -0.1100 -0.0423 82. (0.08204) BD*( 1)Cl 4 -Al 7 ( 17.52%) 0.4186*Cl 4 s( 26.43%)p 2.78( 73.57%) -0.5140 -0.0082 0.0000 0.0000 -0.7457 -0.0178 0.4233 0.0078 ( 82.48%) -0.9082*Al 7 s( 29.98%)p 2.23( 66.88%)d 0.10( 3.14%) 0.0000 0.0002 -0.5473 0.0141 0.0000 0.0000 0.0000 0.0000 0.6921 0.0587 -0.0001 -0.4306 -0.0306 0.0000 0.0000 0.1324 0.1100 0.0423 83. (0.08528) BD*( 1)Br 5 -Al 8 ( 21.40%) 0.4626*Br 5 s( 22.11%)p 3.52( 77.89%) 0.4702 -0.0034 0.0000 0.0000 -0.7711 -0.0234 0.4285 0.0110 ( 78.60%) -0.8866*Al 8 s( 30.62%)p 2.18( 66.68%)d 0.09( 2.70%) 0.0000 -0.0001 0.5531 -0.0161 0.0000 0.0000 0.0000 0.0000 0.6933 0.0685 0.0000 -0.4248 -0.0317 0.0000 0.0000 -0.1212 -0.1032 -0.0403 84. (0.08528) BD*( 1)Br 6 -Al 8 ( 21.40%) 0.4626*Br 6 s( 22.11%)p 3.52( 77.89%) -0.4702 0.0034 0.0000 0.0000 -0.7711 -0.0234 -0.4285 -0.0110 ( 78.60%) -0.8866*Al 8 s( 30.62%)p 2.18( 66.68%)d 0.09( 2.70%) 0.0000 0.0001 -0.5531 0.0161 0.0000 0.0000 0.0000 0.0000 0.6933 0.0685 0.0000 0.4248 0.0317 0.0000 0.0000 -0.1212 0.1032 0.0403 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)Cl 1 -Al 7 44.4 0.0 36.3 0.0 8.1 127.3 180.0 8.3 2. BD ( 1)Cl 1 -Al 8 136.2 0.0 143.6 0.0 7.4 52.2 180.0 8.4 3. BD ( 1)Cl 2 -Al 7 44.4 180.0 36.3 180.0 8.1 127.3 0.0 8.3 4. BD ( 1)Cl 2 -Al 8 136.2 180.0 143.6 180.0 7.4 52.2 0.0 8.4 5. BD ( 1)Cl 3 -Al 7 119.0 270.0 -- -- -- 58.4 90.0 2.6 6. BD ( 1)Cl 4 -Al 7 119.0 90.0 -- -- -- 58.4 270.0 2.6 7. BD ( 1)Br 5 -Al 8 61.5 270.0 -- -- -- 120.9 90.0 2.5 8. BD ( 1)Br 6 -Al 8 61.5 90.0 -- -- -- 120.9 270.0 2.5 19. LP ( 1)Cl 1 -- -- 88.7 180.0 -- -- -- -- 20. LP ( 2)Cl 1 -- -- 90.0 90.0 -- -- -- -- 21. LP ( 1)Cl 2 -- -- 88.7 0.0 -- -- -- -- 22. LP ( 2)Cl 2 -- -- 90.0 90.0 -- -- -- -- 23. LP ( 1)Cl 3 -- -- 62.1 90.0 -- -- -- -- 24. LP ( 2)Cl 3 -- -- 29.1 270.0 -- -- -- -- 25. LP ( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- 26. LP ( 1)Cl 4 -- -- 62.1 270.0 -- -- -- -- 27. LP ( 2)Cl 4 -- -- 29.1 90.0 -- -- -- -- 28. LP ( 3)Cl 4 -- -- 90.0 0.0 -- -- -- -- 30. LP ( 2)Br 5 -- -- 151.7 270.0 -- -- -- -- 31. LP ( 3)Br 5 -- -- 90.0 0.0 -- -- -- -- 33. LP ( 2)Br 6 -- -- 151.7 90.0 -- -- -- -- 34. LP ( 3)Br 6 -- -- 90.0 0.0 -- -- -- -- 77. BD*( 1)Cl 1 -Al 7 44.4 0.0 36.3 0.0 8.1 127.3 180.0 8.3 78. BD*( 1)Cl 1 -Al 8 136.2 0.0 143.6 0.0 7.4 52.2 180.0 8.4 79. BD*( 1)Cl 2 -Al 7 44.4 180.0 36.3 180.0 8.1 127.3 0.0 8.3 80. BD*( 1)Cl 2 -Al 8 136.2 180.0 143.6 180.0 7.4 52.2 0.0 8.4 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)Cl 1 -Al 7 / 69. RY*( 2)Al 8 0.60 1.13 0.023 1. BD ( 1)Cl 1 -Al 7 / 73. RY*( 6)Al 8 0.55 0.88 0.020 1. BD ( 1)Cl 1 -Al 7 / 78. BD*( 1)Cl 1 -Al 8 0.67 0.59 0.018 1. BD ( 1)Cl 1 -Al 7 / 79. BD*( 1)Cl 2 -Al 7 3.21 0.61 0.040 1. BD ( 1)Cl 1 -Al 7 / 80. BD*( 1)Cl 2 -Al 8 2.52 0.59 0.036 1. BD ( 1)Cl 1 -Al 7 / 81. BD*( 1)Cl 3 -Al 7 1.59 0.72 0.030 1. BD ( 1)Cl 1 -Al 7 / 82. BD*( 1)Cl 4 -Al 7 1.59 0.72 0.030 1. BD ( 1)Cl 1 -Al 7 / 83. BD*( 1)Br 5 -Al 8 0.59 0.68 0.018 1. BD ( 1)Cl 1 -Al 7 / 84. BD*( 1)Br 6 -Al 8 0.59 0.68 0.018 2. BD ( 1)Cl 1 -Al 8 / 59. RY*( 1)Al 7 0.55 1.15 0.022 2. BD ( 1)Cl 1 -Al 8 / 63. RY*( 5)Al 7 0.65 1.00 0.023 2. BD ( 1)Cl 1 -Al 8 / 77. BD*( 1)Cl 1 -Al 7 0.69 0.62 0.019 2. BD ( 1)Cl 1 -Al 8 / 79. BD*( 1)Cl 2 -Al 7 2.12 0.62 0.033 2. BD ( 1)Cl 1 -Al 8 / 80. BD*( 1)Cl 2 -Al 8 3.48 0.60 0.042 2. BD ( 1)Cl 1 -Al 8 / 81. BD*( 1)Cl 3 -Al 7 0.64 0.72 0.019 2. BD ( 1)Cl 1 -Al 8 / 82. BD*( 1)Cl 4 -Al 7 0.64 0.72 0.019 2. BD ( 1)Cl 1 -Al 8 / 83. BD*( 1)Br 5 -Al 8 1.48 0.69 0.029 2. BD ( 1)Cl 1 -Al 8 / 84. BD*( 1)Br 6 -Al 8 1.48 0.69 0.029 3. BD ( 1)Cl 2 -Al 7 / 69. RY*( 2)Al 8 0.60 1.13 0.023 3. BD ( 1)Cl 2 -Al 7 / 73. RY*( 6)Al 8 0.55 0.88 0.020 3. BD ( 1)Cl 2 -Al 7 / 77. BD*( 1)Cl 1 -Al 7 3.21 0.61 0.040 3. BD ( 1)Cl 2 -Al 7 / 78. BD*( 1)Cl 1 -Al 8 2.52 0.59 0.036 3. BD ( 1)Cl 2 -Al 7 / 80. BD*( 1)Cl 2 -Al 8 0.67 0.59 0.018 3. BD ( 1)Cl 2 -Al 7 / 81. BD*( 1)Cl 3 -Al 7 1.59 0.72 0.030 3. BD ( 1)Cl 2 -Al 7 / 82. BD*( 1)Cl 4 -Al 7 1.59 0.72 0.030 3. BD ( 1)Cl 2 -Al 7 / 83. BD*( 1)Br 5 -Al 8 0.59 0.68 0.018 3. BD ( 1)Cl 2 -Al 7 / 84. BD*( 1)Br 6 -Al 8 0.59 0.68 0.018 4. BD ( 1)Cl 2 -Al 8 / 59. RY*( 1)Al 7 0.55 1.15 0.022 4. BD ( 1)Cl 2 -Al 8 / 63. RY*( 5)Al 7 0.65 1.00 0.023 4. BD ( 1)Cl 2 -Al 8 / 77. BD*( 1)Cl 1 -Al 7 2.12 0.62 0.033 4. BD ( 1)Cl 2 -Al 8 / 78. BD*( 1)Cl 1 -Al 8 3.48 0.60 0.042 4. BD ( 1)Cl 2 -Al 8 / 79. BD*( 1)Cl 2 -Al 7 0.69 0.62 0.019 4. BD ( 1)Cl 2 -Al 8 / 81. BD*( 1)Cl 3 -Al 7 0.64 0.72 0.019 4. BD ( 1)Cl 2 -Al 8 / 82. BD*( 1)Cl 4 -Al 7 0.64 0.72 0.019 4. BD ( 1)Cl 2 -Al 8 / 83. BD*( 1)Br 5 -Al 8 1.48 0.69 0.029 4. BD ( 1)Cl 2 -Al 8 / 84. BD*( 1)Br 6 -Al 8 1.48 0.69 0.029 5. BD ( 1)Cl 3 -Al 7 / 77. BD*( 1)Cl 1 -Al 7 2.57 0.63 0.037 5. BD ( 1)Cl 3 -Al 7 / 79. BD*( 1)Cl 2 -Al 7 2.57 0.63 0.037 5. BD ( 1)Cl 3 -Al 7 / 82. BD*( 1)Cl 4 -Al 7 1.78 0.74 0.033 6. BD ( 1)Cl 4 -Al 7 / 77. BD*( 1)Cl 1 -Al 7 2.57 0.63 0.037 6. BD ( 1)Cl 4 -Al 7 / 79. BD*( 1)Cl 2 -Al 7 2.57 0.63 0.037 6. BD ( 1)Cl 4 -Al 7 / 81. BD*( 1)Cl 3 -Al 7 1.78 0.74 0.033 7. BD ( 1)Br 5 -Al 8 / 78. BD*( 1)Cl 1 -Al 8 3.02 0.56 0.038 7. BD ( 1)Br 5 -Al 8 / 80. BD*( 1)Cl 2 -Al 8 3.02 0.56 0.038 7. BD ( 1)Br 5 -Al 8 / 84. BD*( 1)Br 6 -Al 8 2.01 0.65 0.033 8. BD ( 1)Br 6 -Al 8 / 78. BD*( 1)Cl 1 -Al 8 3.02 0.56 0.038 8. BD ( 1)Br 6 -Al 8 / 80. BD*( 1)Cl 2 -Al 8 3.02 0.56 0.038 8. BD ( 1)Br 6 -Al 8 / 83. BD*( 1)Br 5 -Al 8 2.01 0.65 0.033 10. CR ( 2)Al 7 / 78. BD*( 1)Cl 1 -Al 8 0.97 4.88 0.064 10. CR ( 2)Al 7 / 80. BD*( 1)Cl 2 -Al 8 0.97 4.88 0.064 15. CR ( 2)Al 8 / 77. BD*( 1)Cl 1 -Al 7 0.72 4.86 0.055 15. CR ( 2)Al 8 / 78. BD*( 1)Cl 1 -Al 8 0.58 4.85 0.049 15. CR ( 2)Al 8 / 79. BD*( 1)Cl 2 -Al 7 0.72 4.86 0.055 15. CR ( 2)Al 8 / 80. BD*( 1)Cl 2 -Al 8 0.58 4.85 0.049 19. LP ( 1)Cl 1 / 35. RY*( 1)Cl 1 0.78 8.46 0.073 19. LP ( 1)Cl 1 / 60. RY*( 2)Al 7 1.00 1.20 0.031 19. LP ( 1)Cl 1 / 70. RY*( 3)Al 8 1.02 1.23 0.032 20. LP ( 2)Cl 1 / 43. RY*( 1)Cl 3 0.52 7.92 0.058 20. LP ( 2)Cl 1 / 47. RY*( 1)Cl 4 0.52 7.92 0.058 20. LP ( 2)Cl 1 / 61. RY*( 3)Al 7 1.09 0.95 0.029 20. LP ( 2)Cl 1 / 68. RY*( 1)Al 8 1.19 0.84 0.028 20. LP ( 2)Cl 1 / 81. BD*( 1)Cl 3 -Al 7 3.46 0.51 0.038 20. LP ( 2)Cl 1 / 82. BD*( 1)Cl 4 -Al 7 3.46 0.51 0.038 20. LP ( 2)Cl 1 / 83. BD*( 1)Br 5 -Al 8 3.34 0.48 0.036 20. LP ( 2)Cl 1 / 84. BD*( 1)Br 6 -Al 8 3.34 0.48 0.036 21. LP ( 1)Cl 2 / 39. RY*( 1)Cl 2 0.78 8.46 0.073 21. LP ( 1)Cl 2 / 60. RY*( 2)Al 7 1.00 1.20 0.031 21. LP ( 1)Cl 2 / 70. RY*( 3)Al 8 1.02 1.23 0.032 22. LP ( 2)Cl 2 / 43. RY*( 1)Cl 3 0.52 7.92 0.058 22. LP ( 2)Cl 2 / 47. RY*( 1)Cl 4 0.52 7.92 0.058 22. LP ( 2)Cl 2 / 61. RY*( 3)Al 7 1.09 0.95 0.029 22. LP ( 2)Cl 2 / 68. RY*( 1)Al 8 1.19 0.84 0.028 22. LP ( 2)Cl 2 / 81. BD*( 1)Cl 3 -Al 7 3.46 0.51 0.038 22. LP ( 2)Cl 2 / 82. BD*( 1)Cl 4 -Al 7 3.46 0.51 0.038 22. LP ( 2)Cl 2 / 83. BD*( 1)Br 5 -Al 8 3.34 0.48 0.036 22. LP ( 2)Cl 2 / 84. BD*( 1)Br 6 -Al 8 3.34 0.48 0.036 23. LP ( 1)Cl 3 / 43. RY*( 1)Cl 3 0.71 8.17 0.068 23. LP ( 1)Cl 3 / 61. RY*( 3)Al 7 1.66 1.20 0.040 23. LP ( 1)Cl 3 / 64. RY*( 6)Al 7 0.56 0.91 0.020 23. LP ( 1)Cl 3 / 82. BD*( 1)Cl 4 -Al 7 1.12 0.76 0.026 24. LP ( 2)Cl 3 / 47. RY*( 1)Cl 4 0.76 7.87 0.070 24. LP ( 2)Cl 3 / 59. RY*( 1)Al 7 3.11 0.89 0.047 24. LP ( 2)Cl 3 / 61. RY*( 3)Al 7 1.10 0.90 0.028 24. LP ( 2)Cl 3 / 77. BD*( 1)Cl 1 -Al 7 3.51 0.35 0.032 24. LP ( 2)Cl 3 / 79. BD*( 1)Cl 2 -Al 7 3.51 0.35 0.032 24. LP ( 2)Cl 3 / 82. BD*( 1)Cl 4 -Al 7 7.68 0.46 0.053 25. LP ( 3)Cl 3 / 60. RY*( 2)Al 7 1.79 0.94 0.037 25. LP ( 3)Cl 3 / 62. RY*( 4)Al 7 1.84 0.76 0.034 25. LP ( 3)Cl 3 / 77. BD*( 1)Cl 1 -Al 7 6.76 0.35 0.044 25. LP ( 3)Cl 3 / 79. BD*( 1)Cl 2 -Al 7 6.76 0.35 0.044 26. LP ( 1)Cl 4 / 47. RY*( 1)Cl 4 0.71 8.17 0.068 26. LP ( 1)Cl 4 / 61. RY*( 3)Al 7 1.66 1.20 0.040 26. LP ( 1)Cl 4 / 64. RY*( 6)Al 7 0.56 0.91 0.020 26. LP ( 1)Cl 4 / 81. BD*( 1)Cl 3 -Al 7 1.12 0.76 0.026 27. LP ( 2)Cl 4 / 43. RY*( 1)Cl 3 0.76 7.87 0.070 27. LP ( 2)Cl 4 / 59. RY*( 1)Al 7 3.11 0.89 0.047 27. LP ( 2)Cl 4 / 61. RY*( 3)Al 7 1.10 0.90 0.028 27. LP ( 2)Cl 4 / 77. BD*( 1)Cl 1 -Al 7 3.51 0.35 0.032 27. LP ( 2)Cl 4 / 79. BD*( 1)Cl 2 -Al 7 3.51 0.35 0.032 27. LP ( 2)Cl 4 / 81. BD*( 1)Cl 3 -Al 7 7.68 0.46 0.053 28. LP ( 3)Cl 4 / 60. RY*( 2)Al 7 1.79 0.94 0.037 28. LP ( 3)Cl 4 / 62. RY*( 4)Al 7 1.84 0.76 0.034 28. LP ( 3)Cl 4 / 77. BD*( 1)Cl 1 -Al 7 6.76 0.35 0.044 28. LP ( 3)Cl 4 / 79. BD*( 1)Cl 2 -Al 7 6.76 0.35 0.044 29. LP ( 1)Br 5 / 52. RY*( 2)Br 5 1.40 12.30 0.118 29. LP ( 1)Br 5 / 54. RY*( 4)Br 5 1.35 8.20 0.094 29. LP ( 1)Br 5 / 68. RY*( 1)Al 8 3.54 1.07 0.055 29. LP ( 1)Br 5 / 69. RY*( 2)Al 8 0.74 1.16 0.026 29. LP ( 1)Br 5 / 72. RY*( 5)Al 8 0.68 0.95 0.023 29. LP ( 1)Br 5 / 73. RY*( 6)Al 8 0.56 0.91 0.020 29. LP ( 1)Br 5 / 83. BD*( 1)Br 5 -Al 8 0.58 0.71 0.018 29. LP ( 1)Br 5 / 84. BD*( 1)Br 6 -Al 8 1.32 0.71 0.028 30. LP ( 2)Br 5 / 56. RY*( 2)Br 6 0.93 11.99 0.096 30. LP ( 2)Br 5 / 58. RY*( 4)Br 6 0.80 7.88 0.072 30. LP ( 2)Br 5 / 68. RY*( 1)Al 8 0.94 0.76 0.024 30. LP ( 2)Br 5 / 69. RY*( 2)Al 8 2.89 0.85 0.045 30. LP ( 2)Br 5 / 78. BD*( 1)Cl 1 -Al 8 3.84 0.31 0.031 30. LP ( 2)Br 5 / 80. BD*( 1)Cl 2 -Al 8 3.84 0.31 0.031 30. LP ( 2)Br 5 / 84. BD*( 1)Br 6 -Al 8 7.05 0.40 0.047 31. LP ( 3)Br 5 / 70. RY*( 3)Al 8 1.55 0.94 0.035 31. LP ( 3)Br 5 / 71. RY*( 4)Al 8 1.60 0.72 0.031 31. LP ( 3)Br 5 / 78. BD*( 1)Cl 1 -Al 8 6.67 0.31 0.041 31. LP ( 3)Br 5 / 80. BD*( 1)Cl 2 -Al 8 6.67 0.31 0.041 32. LP ( 1)Br 6 / 56. RY*( 2)Br 6 1.40 12.30 0.118 32. LP ( 1)Br 6 / 58. RY*( 4)Br 6 1.35 8.20 0.094 32. LP ( 1)Br 6 / 68. RY*( 1)Al 8 3.54 1.07 0.055 32. LP ( 1)Br 6 / 69. RY*( 2)Al 8 0.74 1.16 0.026 32. LP ( 1)Br 6 / 72. RY*( 5)Al 8 0.68 0.95 0.023 32. LP ( 1)Br 6 / 73. RY*( 6)Al 8 0.56 0.91 0.020 32. LP ( 1)Br 6 / 83. BD*( 1)Br 5 -Al 8 1.32 0.71 0.028 32. LP ( 1)Br 6 / 84. BD*( 1)Br 6 -Al 8 0.58 0.71 0.018 33. LP ( 2)Br 6 / 52. RY*( 2)Br 5 0.93 11.99 0.096 33. LP ( 2)Br 6 / 54. RY*( 4)Br 5 0.80 7.88 0.072 33. LP ( 2)Br 6 / 68. RY*( 1)Al 8 0.94 0.76 0.024 33. LP ( 2)Br 6 / 69. RY*( 2)Al 8 2.89 0.85 0.045 33. LP ( 2)Br 6 / 78. BD*( 1)Cl 1 -Al 8 3.84 0.31 0.031 33. LP ( 2)Br 6 / 80. BD*( 1)Cl 2 -Al 8 3.84 0.31 0.031 33. LP ( 2)Br 6 / 83. BD*( 1)Br 5 -Al 8 7.05 0.40 0.047 34. LP ( 3)Br 6 / 70. RY*( 3)Al 8 1.55 0.94 0.035 34. LP ( 3)Br 6 / 71. RY*( 4)Al 8 1.60 0.72 0.031 34. LP ( 3)Br 6 / 78. BD*( 1)Cl 1 -Al 8 6.67 0.31 0.041 34. LP ( 3)Br 6 / 80. BD*( 1)Cl 2 -Al 8 6.67 0.31 0.041 77. BD*( 1)Cl 1 -Al 7 / 35. RY*( 1)Cl 1 0.69 7.85 0.247 77. BD*( 1)Cl 1 -Al 7 / 60. RY*( 2)Al 7 1.22 0.58 0.083 77. BD*( 1)Cl 1 -Al 7 / 81. BD*( 1)Cl 3 -Al 7 1.78 0.11 0.037 77. BD*( 1)Cl 1 -Al 7 / 82. BD*( 1)Cl 4 -Al 7 1.78 0.11 0.037 78. BD*( 1)Cl 1 -Al 8 / 35. RY*( 1)Cl 1 0.96 7.87 0.273 78. BD*( 1)Cl 1 -Al 8 / 38. RY*( 4)Cl 1 0.54 1.93 0.101 78. BD*( 1)Cl 1 -Al 8 / 70. RY*( 3)Al 8 1.15 0.63 0.080 78. BD*( 1)Cl 1 -Al 8 / 77. BD*( 1)Cl 1 -Al 7 3.15 0.02 0.017 78. BD*( 1)Cl 1 -Al 8 / 79. BD*( 1)Cl 2 -Al 7 3.29 0.02 0.017 78. BD*( 1)Cl 1 -Al 8 / 83. BD*( 1)Br 5 -Al 8 2.27 0.09 0.036 78. BD*( 1)Cl 1 -Al 8 / 84. BD*( 1)Br 6 -Al 8 2.27 0.09 0.036 79. BD*( 1)Cl 2 -Al 7 / 39. RY*( 1)Cl 2 0.69 7.85 0.247 79. BD*( 1)Cl 2 -Al 7 / 60. RY*( 2)Al 7 1.22 0.58 0.083 79. BD*( 1)Cl 2 -Al 7 / 81. BD*( 1)Cl 3 -Al 7 1.78 0.11 0.037 79. BD*( 1)Cl 2 -Al 7 / 82. BD*( 1)Cl 4 -Al 7 1.78 0.11 0.037 80. BD*( 1)Cl 2 -Al 8 / 39. RY*( 1)Cl 2 0.96 7.87 0.273 80. BD*( 1)Cl 2 -Al 8 / 42. RY*( 4)Cl 2 0.54 1.93 0.101 80. BD*( 1)Cl 2 -Al 8 / 70. RY*( 3)Al 8 1.15 0.63 0.080 80. BD*( 1)Cl 2 -Al 8 / 77. BD*( 1)Cl 1 -Al 7 3.29 0.02 0.017 80. BD*( 1)Cl 2 -Al 8 / 79. BD*( 1)Cl 2 -Al 7 3.15 0.02 0.017 80. BD*( 1)Cl 2 -Al 8 / 83. BD*( 1)Br 5 -Al 8 2.27 0.09 0.036 80. BD*( 1)Cl 2 -Al 8 / 84. BD*( 1)Br 6 -Al 8 2.27 0.09 0.036 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Cl 1 -Al 7 1.96528 -0.59589 79(g),80(v),81(g),82(g) 78(g),83(v),84(v),69(v) 73(v) 2. BD ( 1)Cl 1 -Al 8 1.96601 -0.60450 80(g),79(v),83(g),84(g) 77(g),63(v),81(v),82(v) 59(v) 3. BD ( 1)Cl 2 -Al 7 1.96528 -0.59589 77(g),78(v),81(g),82(g) 80(g),83(v),84(v),69(v) 73(v) 4. BD ( 1)Cl 2 -Al 8 1.96601 -0.60450 78(g),77(v),83(g),84(g) 79(g),63(v),81(v),82(v) 59(v) 5. BD ( 1)Cl 3 -Al 7 1.97276 -0.62208 77(g),79(g),82(g) 6. BD ( 1)Cl 4 -Al 7 1.97276 -0.62208 77(g),79(g),81(g) 7. BD ( 1)Br 5 -Al 8 1.96556 -0.56480 78(g),80(g),84(g) 8. BD ( 1)Br 6 -Al 8 1.96556 -0.56480 78(g),80(g),83(g) 9. CR ( 1)Al 7 2.00000 -55.51822 10. CR ( 2)Al 7 1.99946 -4.88712 78(v),80(v) 11. CR ( 3)Al 7 1.99991 -2.81485 12. CR ( 4)Al 7 1.99996 -2.81012 13. CR ( 5)Al 7 1.99991 -2.81313 14. CR ( 1)Al 8 2.00000 -55.54941 15. CR ( 2)Al 8 1.99957 -4.85416 77(v),79(v),78(g),80(g) 16. CR ( 3)Al 8 1.99992 -2.81421 17. CR ( 4)Al 8 1.99996 -2.81014 18. CR ( 5)Al 8 1.99993 -2.81278 19. LP ( 1)Cl 1 1.97894 -0.60420 70(v),60(v),35(g) 20. LP ( 2)Cl 1 1.94946 -0.39416 81(v),82(v),83(v),84(v) 68(v),61(v),43(r),47(r) 21. LP ( 1)Cl 2 1.97894 -0.60420 70(v),60(v),39(g) 22. LP ( 2)Cl 2 1.94946 -0.39416 81(v),82(v),83(v),84(v) 68(v),61(v),43(r),47(r) 23. LP ( 1)Cl 3 1.98167 -0.64189 61(v),82(v),43(g),64(v) 24. LP ( 2)Cl 3 1.92610 -0.34166 82(v),77(v),79(v),59(v) 61(v),47(r) 25. LP ( 3)Cl 3 1.91950 -0.34348 77(v),79(v),62(v),60(v) 26. LP ( 1)Cl 4 1.98167 -0.64189 61(v),81(v),47(g),64(v) 27. LP ( 2)Cl 4 1.92610 -0.34166 81(v),77(v),79(v),59(v) 61(v),43(r) 28. LP ( 3)Cl 4 1.91950 -0.34348 77(v),79(v),62(v),60(v) 29. LP ( 1)Br 5 1.97576 -0.62823 68(v),52(g),54(g),84(v) 69(v),72(v),83(g),73(v) 30. LP ( 2)Br 5 1.92204 -0.31582 84(v),78(v),80(v),69(v) 68(v),56(r),58(r) 31. LP ( 3)Br 5 1.91262 -0.31768 78(v),80(v),71(v),70(v) 32. LP ( 1)Br 6 1.97576 -0.62823 68(v),56(g),58(g),83(v) 69(v),72(v),84(g),73(v) 33. LP ( 2)Br 6 1.92204 -0.31582 83(v),78(v),80(v),69(v) 68(v),52(r),54(r) 34. LP ( 3)Br 6 1.91262 -0.31768 78(v),80(v),71(v),70(v) 35. RY*( 1)Cl 1 0.00057 7.85961 36. RY*( 2)Cl 1 0.00017 0.73091 37. RY*( 3)Cl 1 0.00014 0.96453 38. RY*( 4)Cl 1 0.00002 1.92389 39. RY*( 1)Cl 2 0.00057 7.85961 40. RY*( 2)Cl 2 0.00017 0.73091 41. RY*( 3)Cl 2 0.00014 0.96453 42. RY*( 4)Cl 2 0.00002 1.92389 43. RY*( 1)Cl 3 0.00021 7.52844 44. RY*( 2)Cl 3 0.00011 0.73284 45. RY*( 3)Cl 3 0.00006 0.79468 46. RY*( 4)Cl 3 0.00003 1.52925 47. RY*( 1)Cl 4 0.00021 7.52844 48. RY*( 2)Cl 4 0.00011 0.73284 49. RY*( 3)Cl 4 0.00006 0.79468 50. RY*( 4)Cl 4 0.00003 1.52925 51. RY*( 1)Br 5 0.00011 0.54748 52. RY*( 2)Br 5 0.00008 11.66922 53. RY*( 3)Br 5 0.00008 0.86595 54. RY*( 4)Br 5 0.00002 7.56763 55. RY*( 1)Br 6 0.00011 0.54748 56. RY*( 2)Br 6 0.00008 11.66922 57. RY*( 3)Br 6 0.00008 0.86595 58. RY*( 4)Br 6 0.00002 7.56763 59. RY*( 1)Al 7 0.02674 0.54743 60. RY*( 2)Al 7 0.02197 0.59164 61. RY*( 3)Al 7 0.02180 0.55856 62. RY*( 4)Al 7 0.00930 0.41462 63. RY*( 5)Al 7 0.00363 0.39452 64. RY*( 6)Al 7 0.00361 0.26653 65. RY*( 7)Al 7 0.00158 0.28143 66. RY*( 8)Al 7 0.00150 0.21094 67. RY*( 9)Al 7 0.00050 0.23672 68. RY*( 1)Al 8 0.02660 0.44420 69. RY*( 2)Al 8 0.02657 0.53079 70. RY*( 3)Al 8 0.02062 0.62414 71. RY*( 4)Al 8 0.00858 0.39776 72. RY*( 5)Al 8 0.00538 0.31737 73. RY*( 6)Al 8 0.00497 0.28653 74. RY*( 7)Al 8 0.00237 0.19189 75. RY*( 8)Al 8 0.00223 0.37064 76. RY*( 9)Al 8 0.00085 0.26398 77. BD*( 1)Cl 1 -Al 7 0.14077 0.01057 79(g),80(v),78(g),81(g) 82(g),60(g),35(g) 78. BD*( 1)Cl 1 -Al 8 0.16091 -0.00656 80(g),79(v),77(g),83(g) 84(g),70(g),35(g),38(g) 79. BD*( 1)Cl 2 -Al 7 0.14077 0.01057 77(g),78(v),80(g),81(g) 82(g),60(g),39(g) 80. BD*( 1)Cl 2 -Al 8 0.16091 -0.00656 78(g),77(v),79(g),83(g) 84(g),70(g),39(g),42(g) 81. BD*( 1)Cl 3 -Al 7 0.08204 0.11925 82. BD*( 1)Cl 4 -Al 7 0.08204 0.11925 83. BD*( 1)Br 5 -Al 8 0.08528 0.08145 84. BD*( 1)Br 6 -Al 8 0.08528 0.08145 ------------------------------- Total Lewis 162.87002 ( 99.3110%) Valence non-Lewis 0.93799 ( 0.5719%) Rydberg non-Lewis 0.19199 ( 0.1171%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2206. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.1802 -3.2769 -0.0020 -0.0015 -0.0013 2.5122 Low frequencies --- 19.3760 49.4799 70.8260 Diagonal vibrational polarizability: 46.7242690 62.1730558 113.8442674 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B2 A2 A1 Frequencies -- 19.3482 49.4796 70.8260 Red. masses -- 43.4537 43.6921 50.3841 Frc consts -- 0.0096 0.0630 0.1489 IR Inten -- 0.3298 0.0000 0.4009 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 -0.34 0.00 0.00 0.19 0.00 0.07 0.00 0.20 2 17 0.00 -0.34 0.00 0.00 -0.19 0.00 -0.07 0.00 0.20 3 17 0.00 0.28 -0.45 0.60 0.00 0.00 0.00 -0.08 0.46 4 17 0.00 0.28 0.45 -0.60 0.00 0.00 0.00 0.08 0.46 5 35 0.00 0.04 0.31 -0.32 0.00 0.00 0.00 -0.24 -0.36 6 35 0.00 0.04 -0.31 0.32 0.00 0.00 0.00 0.24 -0.36 7 13 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.31 8 13 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.08 4 5 6 B2 B1 A2 Frequencies -- 94.9019 108.8115 109.2923 Red. masses -- 44.0207 36.0280 35.8153 Frc consts -- 0.2336 0.2513 0.2521 IR Inten -- 0.0941 7.7344 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.22 0.00 0.47 0.00 -0.14 0.00 0.63 0.00 2 17 0.00 0.22 0.00 0.47 0.00 0.14 0.00 -0.63 0.00 3 17 0.00 0.17 0.41 -0.29 0.00 0.00 -0.31 0.00 0.00 4 17 0.00 0.17 -0.41 -0.29 0.00 0.00 0.31 0.00 0.00 5 35 0.00 -0.19 0.30 -0.19 0.00 0.00 -0.10 0.00 0.00 6 35 0.00 -0.19 -0.30 -0.19 0.00 0.00 0.10 0.00 0.00 7 13 0.00 0.39 0.00 0.18 0.00 0.00 0.00 0.00 0.00 8 13 0.00 -0.31 0.00 0.50 0.00 0.00 0.00 0.00 0.00 7 8 9 A1 B1 B2 Frequencies -- 118.4939 154.9987 163.7242 Red. masses -- 40.5196 30.7206 35.5480 Frc consts -- 0.3352 0.4348 0.5614 IR Inten -- 12.2706 1.2376 10.0523 Atom AN X Y Z X Y Z X Y Z 1 17 0.08 0.00 -0.26 0.10 0.00 0.32 0.00 0.51 0.00 2 17 -0.08 0.00 -0.26 0.10 0.00 -0.32 0.00 0.51 0.00 3 17 0.00 -0.30 0.43 -0.29 0.00 0.00 0.00 -0.18 -0.36 4 17 0.00 0.30 0.43 -0.29 0.00 0.00 0.00 -0.18 0.36 5 35 0.00 0.28 0.01 0.07 0.00 0.00 0.00 -0.08 0.11 6 35 0.00 -0.28 0.01 0.07 0.00 0.00 0.00 -0.08 -0.11 7 13 0.00 0.00 -0.11 0.58 0.00 0.00 0.00 -0.33 0.00 8 13 0.00 0.00 -0.38 -0.51 0.00 0.00 0.00 -0.07 0.00 10 11 12 A1 B1 A1 Frequencies -- 183.7079 235.0218 260.5897 Red. masses -- 40.9294 31.5572 38.0919 Frc consts -- 0.8138 1.0270 1.5240 IR Inten -- 1.0528 0.5385 26.0161 Atom AN X Y Z X Y Z X Y Z 1 17 0.23 0.00 0.25 -0.01 0.00 0.53 -0.43 0.00 0.41 2 17 -0.23 0.00 0.25 -0.01 0.00 -0.53 0.43 0.00 0.41 3 17 0.00 0.38 -0.07 -0.06 0.00 0.00 0.00 -0.22 -0.08 4 17 0.00 -0.38 -0.07 -0.06 0.00 0.00 0.00 0.22 -0.08 5 35 0.00 0.28 -0.12 0.02 0.00 0.00 0.00 0.18 -0.12 6 35 0.00 -0.28 -0.12 0.02 0.00 0.00 0.00 -0.18 -0.12 7 13 0.00 0.00 0.49 -0.42 0.00 0.00 0.00 0.00 -0.30 8 13 0.00 0.00 -0.23 0.50 0.00 0.00 0.00 0.00 0.12 13 14 15 A1 B1 A1 Frequencies -- 310.9092 388.4271 403.8301 Red. masses -- 34.3167 29.2951 30.2574 Frc consts -- 1.9544 2.6041 2.9072 IR Inten -- 46.9752 154.1539 308.9453 Atom AN X Y Z X Y Z X Y Z 1 17 0.49 0.00 0.28 0.37 0.00 0.02 -0.14 0.00 0.16 2 17 -0.49 0.00 0.28 0.37 0.00 -0.02 0.14 0.00 0.16 3 17 0.00 -0.32 -0.17 0.05 0.00 0.00 0.00 0.12 0.06 4 17 0.00 0.32 -0.17 0.05 0.00 0.00 0.00 -0.12 0.06 5 35 0.00 -0.03 0.02 0.02 0.00 0.00 0.00 -0.12 0.08 6 35 0.00 0.03 0.02 0.02 0.00 0.00 0.00 0.12 0.08 7 13 0.00 0.00 -0.29 -0.64 0.00 0.00 0.00 0.00 -0.15 8 13 0.00 0.00 -0.13 -0.55 0.00 0.00 0.00 0.00 -0.90 16 17 18 A1 B2 B2 Frequencies -- 496.6894 505.2767 613.7619 Red. masses -- 29.6692 30.1584 29.0666 Frc consts -- 4.3125 4.5365 6.4513 IR Inten -- 118.8587 144.7430 179.6952 Atom AN X Y Z X Y Z X Y Z 1 17 -0.11 0.00 -0.05 0.00 0.03 0.00 0.00 0.02 0.00 2 17 0.11 0.00 -0.05 0.00 0.03 0.00 0.00 0.02 0.00 3 17 0.00 -0.33 -0.20 0.00 -0.02 -0.01 0.00 0.32 0.17 4 17 0.00 0.33 -0.20 0.00 -0.02 0.01 0.00 0.32 -0.17 5 35 0.00 -0.02 0.02 0.00 0.16 -0.08 0.00 0.01 0.00 6 35 0.00 0.02 0.02 0.00 0.16 0.08 0.00 0.01 0.00 7 13 0.00 0.00 0.79 0.00 0.04 0.00 0.00 -0.86 0.00 8 13 0.00 0.00 -0.23 0.00 -0.97 0.00 0.00 -0.05 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 35 and mass 78.91834 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 13 and mass 26.98154 Atom 8 has atomic number 13 and mass 26.98154 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3744.156646667.523519098.22149 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02313 0.01299 0.00952 Rotational constants (GHZ): 0.48202 0.27068 0.19836 Zero-point vibrational energy 25648.5 (Joules/Mol) 6.13013 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 27.84 71.19 101.90 136.54 156.56 (Kelvin) 157.25 170.49 223.01 235.56 264.31 338.14 374.93 447.33 558.86 581.02 714.62 726.98 883.07 Zero-point correction= 0.009769 (Hartree/Particle) Thermal correction to Energy= 0.022463 Thermal correction to Enthalpy= 0.023407 Thermal correction to Gibbs Free Energy= -0.033965 Sum of electronic and zero-point Energies= -571.428199 Sum of electronic and thermal Energies= -571.415505 Sum of electronic and thermal Enthalpies= -571.414561 Sum of electronic and thermal Free Energies= -571.471933 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.096 36.950 120.750 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.407 Vibrational 12.318 30.988 44.876 Vibration 1 0.593 1.986 6.700 Vibration 2 0.595 1.978 4.838 Vibration 3 0.598 1.968 4.130 Vibration 4 0.603 1.953 3.556 Vibration 5 0.606 1.942 3.290 Vibration 6 0.606 1.942 3.281 Vibration 7 0.609 1.934 3.125 Vibration 8 0.620 1.897 2.610 Vibration 9 0.623 1.887 2.506 Vibration 10 0.631 1.862 2.290 Vibration 11 0.655 1.787 1.840 Vibration 12 0.669 1.745 1.658 Vibration 13 0.700 1.653 1.357 Vibration 14 0.757 1.495 1.006 Vibration 15 0.769 1.462 0.949 Vibration 16 0.852 1.257 0.666 Vibration 17 0.861 1.238 0.645 Vibration 18 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.419639D+16 15.622876 35.973002 Total V=0 0.130704D+21 20.116289 46.319467 Vib (Bot) 0.600143D+01 0.778254 1.791997 Vib (Bot) 1 0.107064D+02 1.029644 2.370844 Vib (Bot) 2 0.417816D+01 0.620985 1.429870 Vib (Bot) 3 0.291164D+01 0.464138 1.068716 Vib (Bot) 4 0.216460D+01 0.335378 0.772237 Vib (Bot) 5 0.188273D+01 0.274789 0.632725 Vib (Bot) 6 0.187426D+01 0.272830 0.628215 Vib (Bot) 7 0.172522D+01 0.236845 0.545356 Vib (Bot) 8 0.130628D+01 0.116037 0.267185 Vib (Bot) 9 0.123336D+01 0.091091 0.209746 Vib (Bot) 10 0.109190D+01 0.038184 0.087923 Vib (Bot) 11 0.836185D+00 -0.077698 -0.178905 Vib (Bot) 12 0.745138D+00 -0.127763 -0.294185 Vib (Bot) 13 0.607872D+00 -0.216188 -0.497791 Vib (Bot) 14 0.462720D+00 -0.334682 -0.770633 Vib (Bot) 15 0.440124D+00 -0.356425 -0.820699 Vib (Bot) 16 0.331868D+00 -0.479034 -1.103017 Vib (Bot) 17 0.323747D+00 -0.489794 -1.127793 Vib (Bot) 18 0.239837D+00 -0.620084 -1.427797 Vib (V=0) 0.186925D+06 5.271667 12.138462 Vib (V=0) 1 0.112181D+02 1.049919 2.417528 Vib (V=0) 2 0.470797D+01 0.672833 1.549256 Vib (V=0) 3 0.345426D+01 0.538355 1.239608 Vib (V=0) 4 0.272160D+01 0.434824 1.001220 Vib (V=0) 5 0.244800D+01 0.388811 0.895270 Vib (V=0) 6 0.243981D+01 0.387356 0.891920 Vib (V=0) 7 0.229622D+01 0.361013 0.831263 Vib (V=0) 8 0.189870D+01 0.278457 0.641171 Vib (V=0) 9 0.183086D+01 0.262655 0.604786 Vib (V=0) 10 0.170094D+01 0.230689 0.531180 Vib (V=0) 11 0.147427D+01 0.168578 0.388164 Vib (V=0) 12 0.139735D+01 0.145304 0.334575 Vib (V=0) 13 0.128709D+01 0.109608 0.252383 Vib (V=0) 14 0.118126D+01 0.072344 0.166578 Vib (V=0) 15 0.116611D+01 0.066741 0.153678 Vib (V=0) 16 0.110011D+01 0.041438 0.095414 Vib (V=0) 17 0.109566D+01 0.039676 0.091358 Vib (V=0) 18 0.105455D+01 0.023066 0.053111 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.269745D+07 6.430954 14.807819 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000106489 0.000000000 0.000006218 2 17 -0.000106489 0.000000000 0.000006218 3 17 0.000000000 -0.000046712 -0.000009972 4 17 0.000000000 0.000046712 -0.000009972 5 35 0.000000000 0.000020470 0.000025795 6 35 0.000000000 -0.000020470 0.000025795 7 13 0.000000000 0.000000000 -0.000062291 8 13 0.000000000 0.000000000 0.000018209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106489 RMS 0.000037473 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 --- 0.00064 0.00458 0.01053 0.01593 0.01676 Eigenvalues --- 0.01784 0.02227 0.02819 0.03797 0.05240 Eigenvalues --- 0.06754 0.10670 0.12824 0.16745 0.22073 Eigenvalues --- 0.28405 0.33867 0.41515 Angle between quadratic step and forces= 50.48 degrees. ClnCor: largest displacement from symmetrization is 2.04D-10 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.68D-27 for atom 2. TrRot= 0.000000 0.000000 -0.000068 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.06434 0.00011 0.00000 0.00073 0.00073 -3.06361 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 1.19172 0.00001 0.00000 -0.00053 -0.00060 1.19112 X2 3.06434 -0.00011 0.00000 -0.00073 -0.00073 3.06361 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 1.19172 0.00001 0.00000 -0.00053 -0.00060 1.19112 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 3.47485 -0.00005 0.00000 -0.00074 -0.00074 3.47411 Z3 6.24554 -0.00001 0.00000 -0.00019 -0.00025 6.24529 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -3.47485 0.00005 0.00000 0.00074 0.00074 -3.47411 Z4 6.24554 -0.00001 0.00000 -0.00019 -0.00025 6.24529 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 3.76970 0.00002 0.00000 0.00117 0.00117 3.77087 Z5 -4.04362 0.00003 0.00000 0.00173 0.00166 -4.04196 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -3.76970 -0.00002 0.00000 -0.00117 -0.00117 -3.77087 Z6 -4.04362 0.00003 0.00000 0.00173 0.00166 -4.04196 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 4.32042 -0.00006 0.00000 -0.00109 -0.00116 4.31927 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 -1.99838 0.00002 0.00000 -0.00040 -0.00047 -1.99885 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001665 0.001800 YES RMS Displacement 0.000732 0.001200 YES Predicted change in Energy=-2.097485D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-027|Freq|RB3LYP|Gen|Al2Br2Cl4|LE1517|03 -May-2019|0||# freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=read||Title Card Required||0,1|Cl,-1.621581,0.,0.630633|Cl,1.6 21581,0.,0.630633|Cl,0.,1.838811,3.304999|Cl,0.,-1.838811,3.304999|Br, 0.,1.994839,-2.139793|Br,0.,-1.994839,-2.139793|Al,0.,0.,2.286269|Al,0 .,0.,-1.057499||Version=EM64W-G09RevD.01|State=1-A1|HF=-571.4379682|RM SD=5.225e-009|RMSF=3.747e-005|ZeroPoint=0.009769|Thermal=0.0224627|Dip ole=0.,0.,-0.2266717|DipoleDeriv=-0.7004046,0.,0.026277,0.,-0.3978994, 0.,0.0306988,0.,-1.2201937,-0.7004046,0.,-0.026277,0.,-0.3978994,0.,-0 .0306988,0.,-1.2201937,-0.3536185,0.,0.,0.,-0.7691578,-0.2920396,0.,-0 .1928992,-0.6193722,-0.3536185,0.,0.,0.,-0.7691578,0.2920396,0.,0.1928 992,-0.6193722,-0.272655,0.,0.,0.,-0.7825668,0.2805124,0.,0.2071738,-0 .5037751,-0.272655,0.,0.,0.,-0.7825668,-0.2805124,0.,-0.2071738,-0.503 7751,1.3878167,0.,0.,0.,1.9014783,0.,0.,0.,2.4071442,1.2655397,0.,0.,0 .,1.9977695,0.,0.,0.,2.2795378|Polar=66.9720967,0.,111.1350744,0.,0.,1 08.3013819|PG=C02V [C2(Al1Al1),SGV(Br2Cl2),SGV'(Cl2)]|NImag=0||0.09488 405,0.,0.01633961,0.00317308,0.,0.06205282,-0.02050514,0.,-0.00034403, 0.09488405,0.,0.00404770,0.,0.,0.01633961,0.00034403,0.,0.00820226,-0. 00317308,0.,0.06205282,0.00106348,-0.00272698,-0.00524627,0.00106348,0 .00272698,0.00524627,0.00764476,-0.00027989,-0.00000082,-0.00347976,0. 00027989,-0.00000082,-0.00347976,0.,0.13210563,-0.00182756,-0.00392966 ,-0.00433005,0.00182756,-0.00392966,-0.00433005,0.,0.06797344,0.048415 93,0.00106348,0.00272698,-0.00524627,0.00106348,-0.00272698,0.00524627 ,0.00272730,0.,0.,0.00764476,0.00027989,-0.00000082,0.00347976,-0.0002 7989,-0.00000082,0.00347976,0.,-0.00661031,0.00221545,0.,0.13210563,-0 .00182756,0.00392966,-0.00433005,0.00182756,0.00392966,-0.00433005,0., -0.00221545,0.00238870,0.,-0.06797344,0.04841593,0.00086763,-0.0025081 7,0.00454701,0.00086763,0.00250817,-0.00454701,0.00045217,0.,0.,0.0005 3553,0.,0.,0.00633283,-0.00038006,-0.00019147,0.00322236,0.00038006,-0 .00019147,0.00322236,0.,0.00088192,0.00042661,0.,-0.00007156,0.0005351 6,0.,0.10886861,0.00173500,0.00374733,-0.00403924,-0.00173500,0.003747 33,-0.00403924,0.,-0.00043547,-0.00057332,0.,0.00048460,-0.00057770,0. ,-0.05514668,0.03888216,0.00086763,0.00250817,0.00454701,0.00086763,-0 .00250817,-0.00454701,0.00053553,0.,0.,0.00045217,0.,0.,0.00223779,0., 0.,0.00633283,0.00038006,-0.00019147,-0.00322236,-0.00038006,-0.000191 47,-0.00322236,0.,-0.00007156,-0.00053516,0.,0.00088192,-0.00042661,0. ,-0.00588898,-0.00161260,0.,0.10886861,0.00173500,-0.00374733,-0.00403 924,-0.00173500,-0.00374733,-0.00403924,0.,-0.00048460,-0.00057770,0., 0.00043547,-0.00057332,0.,0.00161260,0.00174342,0.,0.05514668,0.038882 16,-0.04115706,0.,-0.01098383,-0.04115706,0.,0.01098383,-0.00920544,0. ,0.,-0.00920544,0.,0.,-0.00377464,0.,0.,-0.00377464,0.,0.,0.07384835,0 .,-0.01029310,0.,0.,-0.01029310,0.,0.,-0.12486068,-0.06239727,0.,-0.12 486068,0.06239728,0.,-0.00144992,-0.00005465,0.,-0.00144992,0.00005465 ,0.,0.26664584,-0.02397682,0.,-0.02796128,0.02397682,0.,-0.02796128,0. ,-0.06056412,-0.04421705,0.,0.06056412,-0.04421705,0.,-0.00247108,0.00 286057,0.,0.00247108,0.00286057,0.,0.,0.16161827,-0.03708406,0.,0.0095 5330,-0.03708406,0.,-0.00955330,-0.00428127,0.,0.,-0.00428127,0.,0.,-0 .00751892,0.,0.,-0.00751892,0.,0.,0.03442594,0.,0.,0.06334257,0.,-0.00 970963,0.,0.,-0.00970963,0.,0.,-0.00144337,0.00017624,0.,-0.00144337,- 0.00017625,0.,-0.10195714,0.04927015,0.,-0.10195714,-0.04927015,0.,0.0 0656157,0.,0.,0.21965871,0.02064484,0.,-0.02555520,-0.02064484,0.,-0.0 2555520,0.,0.00268573,0.00322356,0.,-0.00268573,0.00322356,0.,0.048598 68,-0.03425664,0.,-0.04859868,-0.03425664,0.,0.,-0.02298275,0.,0.,0.13 615932||-0.00010649,0.,-0.00000622,0.00010649,0.,-0.00000622,0.,0.0000 4671,0.00000997,0.,-0.00004671,0.00000997,0.,-0.00002047,-0.00002580,0 .,0.00002047,-0.00002580,0.,0.,0.00006229,0.,0.,-0.00001821|||@ The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 03 13:40:00 2019.