Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6888. 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. 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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_ISOMER2_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; -------------------- Isomer2 Optimisation -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -2.00528 -0.23364 -0.23537 Al 1.3037 0.51859 -0.19026 Cl -0.31641 0.06417 -1.80217 Cl -2.5901 -2.25512 -0.1989 Cl -3.41708 1.31777 -0.4033 Br -0.40883 0.23633 1.60044 Br 2.83547 -1.15436 -0.11708 Cl 1.86408 2.54534 -0.32412 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 -2.005284 -0.233639 -0.235367 2 13 0 1.303702 0.518586 -0.190264 3 17 0 -0.316412 0.064167 -1.802171 4 17 0 -2.590102 -2.255124 -0.198903 5 17 0 -3.417082 1.317773 -0.403299 6 35 0 -0.408832 0.236329 1.600436 7 35 0 2.835471 -1.154358 -0.117075 8 17 0 1.864079 2.545344 -0.324124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.393710 0.000000 3 Cl 2.322897 2.330131 0.000000 4 Cl 2.104696 4.780717 3.622050 0.000000 5 Cl 2.104342 4.792691 3.625262 3.673046 0.000000 6 Br 2.477842 2.493802 3.408213 3.768673 3.772803 7 Br 4.928958 2.269452 3.776072 5.536716 6.729619 8 Cl 4.764724 2.107057 3.618757 6.549802 5.422533 6 7 8 6 Br 0.000000 7 Br 3.925475 0.000000 8 Cl 3.768502 3.830701 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.005284 -0.233639 -0.235367 2 13 0 1.303702 0.518586 -0.190264 3 17 0 -0.316412 0.064167 -1.802171 4 17 0 -2.590102 -2.255124 -0.198903 5 17 0 -3.417082 1.317773 -0.403299 6 35 0 -0.408832 0.236329 1.600436 7 35 0 2.835471 -1.154358 -0.117075 8 17 0 1.864079 2.545344 -0.324124 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5537817 0.2660781 0.2347640 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 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 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 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 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 8 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 ====================================================================================================== 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 0.2231000000D+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 0.2231000000D+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 **** 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 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 **** 8 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 **** There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 330.6226527107 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 594 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 9.48D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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. Keep R1 ints in memory in canonical form, NReq=7322829. 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) = -571.435442523 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.1100 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 594 LenP2D= 2208. 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 canonical form, NReq=7281780. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.30D-15 3.70D-09 XBig12= 8.88D+01 3.14D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.30D-15 3.70D-09 XBig12= 7.72D+00 7.94D-01. 24 vectors produced by pass 2 Test12= 6.30D-15 3.70D-09 XBig12= 4.70D-02 4.62D-02. 24 vectors produced by pass 3 Test12= 6.30D-15 3.70D-09 XBig12= 1.12D-04 2.58D-03. 24 vectors produced by pass 4 Test12= 6.30D-15 3.70D-09 XBig12= 3.28D-07 1.00D-04. 15 vectors produced by pass 5 Test12= 6.30D-15 3.70D-09 XBig12= 2.34D-10 3.54D-06. 4 vectors produced by pass 6 Test12= 6.30D-15 3.70D-09 XBig12= 2.83D-13 1.03D-07. 1 vectors produced by pass 7 Test12= 6.30D-15 3.70D-09 XBig12= 2.91D-16 4.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.45D-15 Solved reduced A of dimension 140 with 27 vectors. Isotropic polarizability for W= 0.000000 96.12 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -56.17043 -56.16997 -4.26071 -4.26039 -2.81443 Alpha occ. eigenvalues -- -2.81410 -2.81384 -2.81351 -2.81222 -2.81177 Alpha occ. eigenvalues -- -0.90091 -0.84619 -0.83975 -0.83297 -0.83120 Alpha occ. eigenvalues -- -0.78688 -0.50944 -0.49627 -0.45204 -0.43348 Alpha occ. eigenvalues -- -0.42952 -0.41033 -0.40186 -0.39595 -0.39089 Alpha occ. eigenvalues -- -0.37283 -0.36396 -0.36150 -0.35581 -0.35376 Alpha occ. eigenvalues -- -0.34926 -0.34420 -0.32876 -0.32550 Alpha virt. eigenvalues -- -0.07850 -0.06251 -0.03543 0.00955 0.01797 Alpha virt. eigenvalues -- 0.02528 0.02816 0.04863 0.08912 0.12438 Alpha virt. eigenvalues -- 0.13728 0.14544 0.16293 0.18070 0.19134 Alpha virt. eigenvalues -- 0.20701 0.33133 0.36939 0.37536 0.38015 Alpha virt. eigenvalues -- 0.43749 0.45506 0.46244 0.47649 0.48526 Alpha virt. eigenvalues -- 0.48991 0.52050 0.53525 0.56038 0.56916 Alpha virt. eigenvalues -- 0.61079 0.62581 0.68904 0.69448 0.72020 Alpha virt. eigenvalues -- 0.72657 0.73008 0.74954 0.76515 0.78445 Alpha virt. eigenvalues -- 0.78695 0.81875 0.82997 0.91778 7.94059 Alpha virt. eigenvalues -- 8.44848 9.22844 9.79597 19.17977 19.54695 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -56.17043 -56.16997 -4.26071 -4.26039 -2.81443 1 1 Al 1S 0.99716 -0.01068 -0.26237 0.00227 -0.00029 2 2S 0.01097 -0.00012 1.02659 -0.00888 0.00118 3 2PX 0.00002 0.00002 0.00442 -0.00008 -0.20560 4 2PY 0.00000 0.00001 0.00101 -0.00002 0.00853 5 2PZ -0.00002 0.00000 -0.00011 -0.00001 0.97088 6 3S -0.00391 -0.00015 0.02778 -0.00002 -0.00020 7 3PX 0.00005 -0.00022 0.00030 0.00062 -0.00721 8 3PY 0.00002 -0.00006 0.00004 0.00016 0.00011 9 3PZ 0.00013 0.00001 -0.00030 0.00008 0.03059 10 4S 0.00043 0.00005 -0.00825 0.00206 -0.00002 11 4PX -0.00004 -0.00005 -0.00148 0.00132 0.00165 12 4PY -0.00001 0.00004 -0.00034 0.00023 -0.00005 13 4PZ 0.00008 0.00005 -0.00030 0.00004 -0.00740 14 5D 0 0.00021 0.00004 -0.00090 -0.00015 -0.00013 15 5D+1 0.00008 0.00003 -0.00016 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0.41059 60 4PZ 0.00000 0.35131 0.00000 0.00000 0.56727 61 6 Br 1S 0.00000 0.00000 -0.00002 0.00000 -0.00002 62 2S 0.00000 -0.00003 -0.00060 0.00007 -0.00057 63 3PX 0.00000 0.00000 -0.00038 -0.00006 -0.00026 64 3PY 0.00000 0.00000 -0.00009 0.00000 -0.00002 65 3PZ 0.00000 0.00000 -0.00023 -0.00001 -0.00006 66 4PX -0.00001 -0.00037 -0.00359 -0.00001 -0.00307 67 4PY 0.00000 0.00001 -0.00076 -0.00002 0.00009 68 4PZ -0.00001 -0.00006 -0.00228 0.00005 -0.00034 69 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 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0.00004 -0.00001 -0.00008 0.00000 79 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 80 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 81 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 82 4PX -0.00001 -0.00052 -0.00010 -0.00020 -0.00015 83 4PY -0.00001 -0.00005 -0.00016 -0.00011 -0.00008 84 4PZ -0.00002 -0.00055 -0.00016 -0.00012 -0.00005 66 67 68 69 70 66 4PX 0.33172 67 4PY 0.00000 0.49882 68 4PZ 0.00000 0.00000 0.35251 69 7 Br 1S -0.00001 -0.00001 0.00000 0.16386 70 2S -0.00029 -0.00026 0.00002 0.31637 1.17868 71 3PX -0.00084 -0.00016 -0.00033 0.00000 0.00000 72 3PY -0.00010 0.00000 -0.00003 0.00000 0.00000 73 3PZ -0.00041 0.00000 -0.00004 0.00000 0.00000 74 4PX -0.00502 -0.00128 -0.00212 0.00000 0.00000 75 4PY -0.00049 -0.00001 -0.00004 0.00000 0.00000 76 4PZ -0.00271 0.00005 -0.00012 0.00000 0.00000 77 8 Cl 1S -0.00002 -0.00012 -0.00002 0.00000 0.00001 78 2S -0.00002 -0.00093 0.00001 0.00000 0.00011 79 3PX -0.00018 -0.00022 -0.00019 0.00000 -0.00001 80 3PY -0.00014 -0.00008 -0.00011 0.00000 -0.00002 81 3PZ -0.00026 -0.00010 -0.00004 0.00000 0.00000 82 4PX -0.00123 -0.00200 -0.00157 -0.00001 -0.00025 83 4PY -0.00082 -0.00064 -0.00062 -0.00001 -0.00038 84 4PZ -0.00216 -0.00080 -0.00025 0.00000 0.00000 71 72 73 74 75 71 3PX 0.53133 72 3PY 0.00000 0.52484 73 3PZ 0.00000 0.00000 0.58074 74 4PX 0.29892 0.00000 0.00000 0.37070 75 4PY 0.00000 0.28936 0.00000 0.00000 0.35303 76 4PZ 0.00000 0.00000 0.36807 0.00000 0.00000 77 8 Cl 1S 0.00000 0.00000 0.00000 0.00002 -0.00019 78 2S 0.00003 -0.00014 0.00000 0.00039 -0.00165 79 3PX 0.00000 0.00000 0.00000 0.00000 -0.00014 80 3PY 0.00000 0.00000 0.00000 -0.00004 -0.00087 81 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 82 4PX 0.00000 -0.00011 0.00000 -0.00016 -0.00148 83 4PY -0.00002 -0.00080 0.00000 0.00006 -0.00682 84 4PZ 0.00000 0.00000 -0.00003 0.00000 -0.00005 76 77 78 79 80 76 4PZ 0.50644 77 8 Cl 1S 0.00000 0.72359 78 2S -0.00001 0.43208 0.37430 79 3PX 0.00000 0.00000 0.00000 0.53656 80 3PY -0.00001 0.00000 0.00000 0.00000 0.46463 81 3PZ -0.00006 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00000 0.00000 0.00000 0.34030 0.00000 83 4PY -0.00005 0.00000 0.00000 0.00000 0.23987 84 4PZ -0.00094 0.00000 0.00000 0.00000 0.00000 81 82 83 84 81 3PZ 0.53608 82 4PX 0.00000 0.53288 83 4PY 0.00000 0.00000 0.30971 84 4PZ 0.35093 0.00000 0.00000 0.56572 Gross orbital populations: 1 1 1 Al 1S 1.99971 2 2S 1.99547 3 2PX 1.98726 4 2PY 1.98815 5 2PZ 1.98717 6 3S 0.84335 7 3PX 0.42450 8 3PY 0.51478 9 3PZ 0.33736 10 4S -0.06273 11 4PX 0.07626 12 4PY 0.02591 13 4PZ 0.06533 14 5D 0 0.04328 15 5D+1 0.07428 16 5D-1 0.05145 17 5D+2 0.09161 18 5D-2 0.09630 19 2 Al 1S 1.99972 20 2S 1.99559 21 2PX 1.98723 22 2PY 1.98814 23 2PZ 1.98711 24 3S 0.87090 25 3PX 0.42833 26 3PY 0.52120 27 3PZ 0.33302 28 4S -0.05696 29 4PX 0.07259 30 4PY 0.01541 31 4PZ 0.06671 32 5D 0 0.03924 33 5D+1 0.07071 34 5D-1 0.04825 35 5D+2 0.08608 36 5D-2 0.08651 37 3 Cl 1S 1.16704 38 2S 0.78298 39 3PX 0.83551 40 3PY 0.93632 41 3PZ 0.86402 42 4PX 0.79342 43 4PY 0.96786 44 4PZ 0.84265 45 4 Cl 1S 1.16572 46 2S 0.77350 47 3PX 0.90327 48 3PY 0.80687 49 3PZ 0.90694 50 4PX 0.93484 51 4PY 0.69341 52 4PZ 0.97416 53 5 Cl 1S 1.16575 54 2S 0.77353 55 3PX 0.85886 56 3PY 0.85216 57 3PZ 0.90610 58 4PX 0.82455 59 4PY 0.80498 60 4PZ 0.97185 61 6 Br 1S 0.48310 62 2S 1.48933 63 3PX 0.89371 64 3PY 1.00672 65 3PZ 0.90926 66 4PX 0.70364 67 4PY 0.90237 68 4PZ 0.72703 69 7 Br 1S 0.48134 70 2S 1.47887 71 3PX 0.90312 72 3PY 0.89461 73 3PZ 0.96929 74 4PX 0.75759 75 4PY 0.73808 76 4PZ 0.91869 77 8 Cl 1S 1.16600 78 2S 0.77399 79 3PX 0.90432 80 3PY 0.80617 81 3PZ 0.90589 82 4PX 0.93724 83 4PY 0.69336 84 4PZ 0.97074 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.299839 -0.033293 0.197378 0.431249 0.431652 0.217863 2 Al -0.033293 11.312906 0.191338 -0.003072 -0.002954 0.208957 3 Cl 0.197378 0.191338 6.895781 -0.011943 -0.011813 -0.044498 4 Cl 0.431249 -0.003072 -0.011943 6.768402 -0.011053 -0.014873 5 Cl 0.431652 -0.002954 -0.011813 -0.011053 6.766638 -0.014694 6 Br 0.217863 0.208957 -0.044498 -0.014873 -0.014694 6.794875 7 Br -0.002003 0.434133 -0.014356 0.000007 -0.000001 -0.017559 8 Cl -0.003244 0.431777 -0.012081 0.000000 0.000004 -0.014913 7 8 1 Al -0.002003 -0.003244 2 Al 0.434133 0.431777 3 Cl -0.014356 -0.012081 4 Cl 0.000007 0.000000 5 Cl -0.000001 0.000004 6 Br -0.017559 -0.014913 7 Br 6.755044 -0.013665 8 Cl -0.013665 6.769833 Mulliken charges: 1 1 Al 0.460559 2 Al 0.460207 3 Cl -0.189806 4 Cl -0.158716 5 Cl -0.157779 6 Br -0.115156 7 Br -0.141599 8 Cl -0.157711 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.460559 2 Al 0.460207 3 Cl -0.189806 4 Cl -0.158716 5 Cl -0.157779 6 Br -0.115156 7 Br -0.141599 8 Cl -0.157711 APT charges: 1 1 Al 1.879292 2 Al 1.855656 3 Cl -0.764592 4 Cl -0.586158 5 Cl -0.589519 6 Br -0.680395 7 Br -0.518500 8 Cl -0.595784 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.879292 2 Al 1.855656 3 Cl -0.764592 4 Cl -0.586158 5 Cl -0.589519 6 Br -0.680395 7 Br -0.518500 8 Cl -0.595784 Electronic spatial extent (au): = 1805.7678 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3409 Y= -0.1898 Z= 0.5887 Tot= 0.7062 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.7202 YY= -114.4699 ZZ= -102.0642 XY= -1.1223 XZ= -0.6132 YZ= 0.7525 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3021 YY= -4.0518 ZZ= 8.3539 XY= -1.1223 XZ= -0.6132 YZ= 0.7525 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 91.1647 YYY= -34.0480 ZZZ= 47.6361 XYY= 30.3033 XXY= -14.0335 XXZ= 20.2434 XZZ= 23.8339 YZZ= -9.2064 YYZ= 18.2571 XYZ= 0.1940 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3033.6811 YYYY= -1282.9169 ZZZZ= -626.4339 XXXY= -101.8135 XXXZ= -41.4471 YYYX= -148.5514 YYYZ= 16.8834 ZZZX= -29.6336 ZZZY= 16.1329 XXYY= -743.8650 XXZZ= -570.1136 YYZZ= -314.9467 XXYZ= 9.7283 YYXZ= -9.8663 ZZXY= -29.5092 N-N= 3.306226527107D+02 E-N=-1.987898533121D+03 KE= 5.147915605655D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -56.170434 79.224078 2 O -56.169966 79.224715 3 O -4.260709 10.836974 4 O -4.260393 10.837959 5 O -2.814434 9.813990 6 O -2.814102 9.814242 7 O -2.813839 9.805472 8 O -2.813508 9.806052 9 O -2.812219 9.800509 10 O -2.811774 9.802445 11 O -0.900905 0.550931 12 O -0.846190 0.535868 13 O -0.839752 0.571934 14 O -0.832972 0.549203 15 O -0.831196 0.588203 16 O -0.786883 0.495757 17 O -0.509444 0.952235 18 O -0.496266 0.880460 19 O -0.452036 0.813832 20 O -0.433479 0.940549 21 O -0.429522 0.828033 22 O -0.410334 0.907669 23 O -0.401858 0.937795 24 O -0.395949 0.831456 25 O -0.390894 0.819131 26 O -0.372832 0.756925 27 O -0.363964 0.830234 28 O -0.361499 0.822640 29 O -0.355808 0.841028 30 O -0.353761 0.854871 31 O -0.349263 0.872619 32 O -0.344202 0.877520 33 O -0.328759 0.676159 34 O -0.325500 0.694297 35 V -0.078500 1.320746 36 V -0.062512 1.691194 37 V -0.035426 1.018119 38 V 0.009550 0.894622 39 V 0.017968 0.931423 40 V 0.025282 1.123740 41 V 0.028162 0.793942 42 V 0.048634 0.872241 43 V 0.089121 0.888399 44 V 0.124377 0.993530 45 V 0.137281 1.253707 46 V 0.145436 1.049032 47 V 0.162931 1.386618 48 V 0.180701 1.288724 49 V 0.191344 1.314454 50 V 0.207007 0.701524 51 V 0.331328 1.211465 52 V 0.369393 1.225377 53 V 0.375357 1.123035 54 V 0.380149 1.253768 55 V 0.437493 1.199361 56 V 0.455056 1.266631 57 V 0.462437 1.237226 58 V 0.476490 1.393121 59 V 0.485260 1.391064 60 V 0.489906 1.380526 61 V 0.520504 1.236767 62 V 0.535247 1.361300 63 V 0.560378 1.258867 64 V 0.569156 1.288929 65 V 0.610785 1.448306 66 V 0.625810 1.439353 67 V 0.689038 1.605343 68 V 0.694480 1.656971 69 V 0.720195 1.680586 70 V 0.726568 1.737531 71 V 0.730076 1.725649 72 V 0.749535 1.762239 73 V 0.765154 1.739173 74 V 0.784445 1.802350 75 V 0.786952 1.717398 76 V 0.818754 1.764698 77 V 0.829966 1.733042 78 V 0.917777 1.797369 79 V 7.940585 2.899450 80 V 8.448475 3.009816 81 V 9.228443 3.168711 82 V 9.795970 3.380482 83 V 19.179773 4.361528 84 V 19.546950 4.428392 Total kinetic energy from orbitals= 5.147915605655D+02 Exact polarizability: 113.222 -2.726 101.149 0.647 -1.135 73.983 Approx polarizability: 133.449 -8.754 139.772 0.725 -1.768 101.116 ******************************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: Isomer2 Optimisation 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 Al 1 S Cor( 1S) 2.00000 -55.51979 2 Al 1 S Cor( 2S) 1.99956 -4.87947 3 Al 1 S Val( 3S) 0.64039 -0.22736 4 Al 1 S Ryd( 4S) 0.00134 0.22529 5 Al 1 px Cor( 2p) 1.99992 -2.81076 6 Al 1 px Val( 3p) 0.32460 -0.01134 7 Al 1 px Ryd( 4p) 0.00593 0.21622 8 Al 1 py Cor( 2p) 1.99996 -2.80803 9 Al 1 py Val( 3p) 0.33179 0.05168 10 Al 1 py Ryd( 4p) 0.00861 0.23971 11 Al 1 pz Cor( 2p) 1.99992 -2.81255 12 Al 1 pz Val( 3p) 0.31752 -0.05678 13 Al 1 pz Ryd( 4p) 0.00518 0.17239 14 Al 1 dxy Ryd( 3d) 0.01491 0.57527 15 Al 1 dxz Ryd( 3d) 0.01090 0.59164 16 Al 1 dyz Ryd( 3d) 0.00946 0.42245 17 Al 1 dx2y2 Ryd( 3d) 0.01502 0.53020 18 Al 1 dz2 Ryd( 3d) 0.00588 0.51205 19 Al 2 S Cor( 1S) 2.00000 -55.53682 20 Al 2 S Cor( 2S) 1.99960 -4.86176 21 Al 2 S Val( 3S) 0.68312 -0.24408 22 Al 2 S Ryd( 4S) 0.00193 0.23084 23 Al 2 px Cor( 2p) 1.99994 -2.81078 24 Al 2 px Val( 3p) 0.34541 -0.02663 25 Al 2 px Ryd( 4p) 0.00776 0.22995 26 Al 2 py Cor( 2p) 1.99996 -2.80803 27 Al 2 py Val( 3p) 0.35057 0.03627 28 Al 2 py Ryd( 4p) 0.01109 0.24519 29 Al 2 pz Cor( 2p) 1.99993 -2.81232 30 Al 2 pz Val( 3p) 0.32327 -0.06400 31 Al 2 pz Ryd( 4p) 0.00513 0.17451 32 Al 2 dxy Ryd( 3d) 0.01557 0.52722 33 Al 2 dxz Ryd( 3d) 0.01056 0.59063 34 Al 2 dyz Ryd( 3d) 0.00907 0.41759 35 Al 2 dx2y2 Ryd( 3d) 0.01465 0.52805 36 Al 2 dz2 Ryd( 3d) 0.00582 0.49145 37 Cl 3 S Val( 3S) 1.86718 -0.81056 38 Cl 3 S Ryd( 4S) 0.00087 8.71723 39 Cl 3 px Val( 3p) 1.77080 -0.41535 40 Cl 3 px Ryd( 4p) 0.00014 0.87774 41 Cl 3 py Val( 3p) 1.93916 -0.39537 42 Cl 3 py Ryd( 4p) 0.00018 0.75267 43 Cl 3 pz Val( 3p) 1.85208 -0.41666 44 Cl 3 pz Ryd( 4p) 0.00022 0.99360 45 Cl 4 S Val( 3S) 1.88927 -0.75908 46 Cl 4 S Ryd( 4S) 0.00035 8.11095 47 Cl 4 px Val( 3p) 1.90872 -0.34340 48 Cl 4 px Ryd( 4p) 0.00018 0.82450 49 Cl 4 py Val( 3p) 1.75091 -0.36939 50 Cl 4 py Ryd( 4p) 0.00068 0.91669 51 Cl 4 pz Val( 3p) 1.91922 -0.34305 52 Cl 4 pz Ryd( 4p) 0.00026 0.73234 53 Cl 5 S Val( 3S) 1.88921 -0.75896 54 Cl 5 S Ryd( 4S) 0.00035 8.13187 55 Cl 5 px Val( 3p) 1.83595 -0.35455 56 Cl 5 px Ryd( 4p) 0.00036 0.89960 57 Cl 5 py Val( 3p) 1.82464 -0.35782 58 Cl 5 py Ryd( 4p) 0.00050 0.84329 59 Cl 5 pz Val( 3p) 1.91763 -0.34313 60 Cl 5 pz Ryd( 4p) 0.00026 0.73368 61 Br 6 S Val( 4S) 1.86784 -0.76100 62 Br 6 S Ryd( 5S) 0.00022 19.04417 63 Br 6 px Val( 4p) 1.72099 -0.37462 64 Br 6 px Ryd( 5p) 0.00018 0.67190 65 Br 6 py Val( 4p) 1.93494 -0.36197 66 Br 6 py Ryd( 5p) 0.00023 0.56335 67 Br 6 pz Val( 4p) 1.78749 -0.38244 68 Br 6 pz Ryd( 5p) 0.00021 0.59958 69 Br 7 S Val( 4S) 1.88621 -0.71490 70 Br 7 S Ryd( 5S) 0.00009 18.92446 71 Br 7 px Val( 4p) 1.79481 -0.32592 72 Br 7 px Ryd( 5p) 0.00060 0.59845 73 Br 7 py Val( 4p) 1.77966 -0.32819 74 Br 7 py Ryd( 5p) 0.00076 0.57636 75 Br 7 pz Val( 4p) 1.91476 -0.31734 76 Br 7 pz Ryd( 5p) 0.00038 0.54570 77 Cl 8 S Val( 3S) 1.88549 -0.75735 78 Cl 8 S Ryd( 4S) 0.00034 8.17822 79 Cl 8 px Val( 3p) 1.90960 -0.34334 80 Cl 8 px Ryd( 4p) 0.00019 0.82026 81 Cl 8 py Val( 3p) 1.75488 -0.37109 82 Cl 8 py Ryd( 4p) 0.00067 0.91407 83 Cl 8 pz Val( 3p) 1.91584 -0.34318 84 Cl 8 pz Ryd( 4p) 0.00023 0.73452 [ 96 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.30911 9.99936 1.61429 0.07723 11.69089 Al 2 1.21661 9.99943 1.70237 0.08159 11.78339 Cl 3 -0.43063 10.00000 7.42921 0.00141 17.43063 Cl 4 -0.46959 10.00000 7.46812 0.00147 17.46959 Cl 5 -0.46889 10.00000 7.46742 0.00147 17.46889 Br 6 -0.31209 28.00000 7.31126 0.00083 35.31209 Br 7 -0.37727 28.00000 7.37544 0.00183 35.37727 Cl 8 -0.46725 10.00000 7.46582 0.00143 17.46725 ======================================================================= * Total * 0.00000 115.99879 47.83394 0.16727 164.00000 Natural Population -------------------------------------------------------- Effective Core 96.00000 Core 19.99879 ( 99.9939% of 20) Valence 47.83394 ( 99.6540% of 48) Natural Minimal Basis 163.83273 ( 99.8980% of 164) Natural Rydberg Basis 0.16727 ( 0.1020% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.64)3p( 0.97)3d( 0.06)4p( 0.02) Al 2 [core]3S( 0.68)3p( 1.02)3d( 0.06)4p( 0.02) Cl 3 [core]3S( 1.87)3p( 5.56) Cl 4 [core]3S( 1.89)3p( 5.58) Cl 5 [core]3S( 1.89)3p( 5.58) Br 6 [core]4S( 1.87)4p( 5.44) Br 7 [core]4S( 1.89)4p( 5.49) Cl 8 [core]3S( 1.89)3p( 5.58) 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) 1.90 162.87187 1.12813 10 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 96.00000 Core 19.99878 ( 99.994% of 20) Valence Lewis 46.87309 ( 97.652% of 48) ================== ============================ Total Lewis 162.87187 ( 99.312% of 164) ----------------------------------------------------- Valence non-Lewis 0.93246 ( 0.569% of 164) Rydberg non-Lewis 0.19567 ( 0.119% of 164) ================== ============================ Total non-Lewis 1.12813 ( 0.688% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96630) BD ( 1)Al 1 -Cl 3 ( 11.86%) 0.3444*Al 1 s( 19.94%)p 3.86( 76.95%)d 0.16( 3.11%) 0.0000 0.0009 -0.4461 -0.0209 0.0002 -0.5683 -0.0203 0.0001 -0.0932 -0.0021 0.0002 0.6598 0.0450 -0.0328 0.1440 0.0242 -0.0863 -0.0352 ( 88.14%) 0.9388*Cl 3 s( 22.88%)p 3.37( 77.12%) -0.4783 -0.0067 0.7058 -0.0003 0.1327 -0.0001 -0.5054 -0.0011 2. (1.97314) BD ( 1)Al 1 -Cl 4 ( 17.44%) 0.4176*Al 1 s( 29.97%)p 2.23( 66.91%)d 0.10( 3.12%) 0.0000 -0.0001 0.5473 -0.0130 0.0000 -0.2630 -0.0175 0.0000 -0.7718 -0.0612 0.0000 0.0162 -0.0024 0.0786 -0.0037 -0.0056 -0.1392 -0.0745 ( 82.56%) 0.9086*Cl 4 s( 27.10%)p 2.69( 72.90%) 0.5205 0.0083 0.2476 0.0036 0.8168 0.0188 -0.0120 -0.0005 3. (1.97320) BD ( 1)Al 1 -Cl 5 ( 17.45%) 0.4178*Al 1 s( 30.04%)p 2.23( 66.85%)d 0.10( 3.11%) 0.0000 -0.0001 0.5479 -0.0134 0.0000 -0.5740 -0.0423 0.0000 0.5756 0.0467 0.0000 -0.0607 -0.0086 -0.1573 0.0140 -0.0170 -0.0227 -0.0729 ( 82.55%) 0.9086*Cl 5 s( 27.09%)p 2.69( 72.91%) 0.5204 0.0082 0.5809 0.0115 -0.6216 -0.0153 0.0704 0.0014 4. (1.95891) BD ( 1)Al 1 -Br 6 ( 14.71%) 0.3835*Al 1 s( 19.95%)p 3.85( 76.83%)d 0.16( 3.22%) 0.0000 0.0009 -0.4462 -0.0207 0.0003 -0.4794 -0.0245 0.0001 -0.1511 -0.0094 -0.0002 -0.7147 -0.0637 -0.0411 -0.1415 -0.0432 -0.0662 -0.0655 ( 85.29%) 0.9235*Br 6 s( 17.93%)p 4.58( 82.07%) -0.4234 0.0032 0.6765 -0.0018 0.1872 0.0000 0.5727 0.0066 5. (1.96678) BD ( 1)Al 2 -Cl 3 ( 11.84%) 0.3440*Al 2 s( 19.73%)p 3.92( 77.28%)d 0.15( 2.99%) 0.0000 -0.0009 0.4435 0.0242 0.0002 -0.5359 -0.0144 0.0000 -0.1624 -0.0019 -0.0002 -0.6765 -0.0366 0.0442 0.1382 0.0417 0.0742 0.0403 ( 88.16%) 0.9390*Cl 3 s( 24.13%)p 3.14( 75.87%) 0.4912 0.0067 0.6732 -0.0006 0.1802 0.0000 0.5225 0.0007 6. (1.95911) BD ( 1)Al 2 -Br 6 ( 14.61%) 0.3822*Al 2 s( 19.53%)p 3.96( 77.40%)d 0.16( 3.07%) 0.0000 -0.0009 0.4412 0.0250 0.0002 -0.5206 -0.0238 0.0001 -0.0811 0.0012 0.0002 0.7022 0.0528 0.0272 -0.1437 -0.0241 0.0753 0.0555 ( 85.39%) 0.9241*Br 6 s( 18.83%)p 4.31( 81.17%) 0.4340 -0.0031 0.7024 -0.0021 0.1256 -0.0006 -0.5499 -0.0057 7. (1.96593) BD ( 1)Al 2 -Br 7 ( 21.42%) 0.4629*Al 2 s( 30.53%)p 2.19( 66.75%)d 0.09( 2.72%) 0.0000 -0.0001 0.5524 -0.0156 0.0000 0.5741 0.0525 0.0000 -0.5753 -0.0575 0.0000 0.0292 -0.0010 -0.1483 0.0074 -0.0065 -0.0193 -0.0685 ( 78.58%) 0.8864*Br 7 s( 21.81%)p 3.59( 78.19%) 0.4670 -0.0033 -0.6051 -0.0164 0.6438 0.0202 -0.0255 -0.0010 8. (1.97323) BD ( 1)Al 2 -Cl 8 ( 17.32%) 0.4162*Al 2 s( 30.13%)p 2.22( 66.80%)d 0.10( 3.07%) 0.0000 0.0001 -0.5488 0.0130 0.0000 -0.2575 -0.0122 0.0000 -0.7720 -0.0567 0.0000 0.0469 0.0072 -0.0737 0.0046 0.0169 0.1393 0.0743 ( 82.68%) 0.9093*Cl 8 s( 28.08%)p 2.56( 71.92%) -0.5298 -0.0084 0.2348 0.0033 0.8128 0.0185 -0.0561 -0.0011 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. (1.99955) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0009 0.0000 0.0000 0.0009 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0001 11. (1.99993) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99996) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99992) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)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. (1.99960) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0008 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0001 16. (1.99994) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 -1.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99996) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99992) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 19. (1.97845) LP ( 1)Cl 3 s( 53.01%)p 0.89( 46.99%) 0.7280 -0.0096 0.0109 0.0000 -0.0404 0.0000 -0.6842 0.0009 20. (1.94848) LP ( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0045 0.0002 -0.2203 -0.0003 0.9738 0.0014 -0.0562 0.0000 21. (1.98057) LP ( 1)Cl 4 s( 72.86%)p 0.37( 27.14%) 0.8536 -0.0045 -0.1302 -0.0007 -0.5041 -0.0033 0.0152 0.0000 22. (1.92534) LP ( 2)Cl 4 s( 0.04%)p99.99( 99.96%) 0.0193 -0.0002 -0.9485 0.0064 0.2728 -0.0019 -0.1595 0.0014 23. (1.91924) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0037 0.0003 0.1483 -0.0010 -0.0618 0.0006 -0.9870 0.0087 24. (1.98054) LP ( 1)Cl 5 s( 72.88%)p 0.37( 27.12%) 0.8537 -0.0045 -0.3375 -0.0021 0.3950 0.0026 -0.0362 -0.0003 25. (1.92520) LP ( 2)Cl 5 s( 0.04%)p99.99( 99.96%) 0.0202 -0.0002 -0.7296 0.0049 -0.6763 0.0047 -0.0999 0.0010 26. (1.91901) LP ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0037 0.0003 0.1270 -0.0009 0.0095 0.0000 -0.9918 0.0088 27. (1.97859) LP ( 1)Br 6 s( 63.24%)p 0.58( 36.76%) 0.7952 0.0037 -0.0220 0.0001 0.0259 0.0000 0.6054 -0.0003 28. (1.94712) LP ( 2)Br 6 s( 0.00%)p 1.00(100.00%) 0.0042 -0.0001 -0.2200 0.0006 0.9739 -0.0027 -0.0552 0.0000 29. (1.97673) LP ( 1)Br 7 s( 78.11%)p 0.28( 21.89%) 0.8838 0.0016 0.2971 0.0020 -0.3608 -0.0021 0.0223 0.0000 30. (1.92245) LP ( 2)Br 7 s( 0.08%)p99.99( 99.92%) 0.0277 -0.0001 0.7365 -0.0068 0.6681 -0.0059 -0.1018 0.0012 31. (1.91512) LP ( 3)Br 7 s( 0.00%)p 1.00(100.00%) 0.0050 -0.0002 -0.0532 0.0003 -0.0930 0.0010 -0.9942 0.0110 32. (1.97867) LP ( 1)Cl 8 s( 71.88%)p 0.39( 28.12%) 0.8478 -0.0047 0.1229 0.0007 0.5150 0.0034 -0.0284 -0.0003 33. (1.92425) LP ( 2)Cl 8 s( 0.05%)p99.99( 99.95%) 0.0213 -0.0004 0.9620 -0.0065 -0.2675 0.0019 -0.0499 0.0006 34. (1.91676) LP ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0046 0.0003 -0.0649 0.0003 -0.0471 0.0004 -0.9967 0.0085 35. (0.02762) RY*( 1)Al 1 s( 0.12%)p99.99( 25.64%)d99.99( 74.24%) 0.0000 0.0000 0.0350 0.0043 0.0000 -0.1912 0.4101 0.0000 -0.0491 0.1056 0.0000 -0.0763 0.1794 0.3469 0.2178 0.1235 0.6840 0.3025 36. (0.02314) RY*( 2)Al 1 s( 0.06%)p99.99( 24.25%)d99.99( 75.69%) 0.0000 0.0000 0.0127 0.0220 0.0000 -0.0656 0.1289 0.0000 -0.0023 0.0024 0.0000 0.2072 -0.4226 0.0893 -0.8027 -0.1661 0.2776 -0.0006 37. (0.02209) RY*( 3)Al 1 s( 0.00%)p 1.00( 34.83%)d 1.87( 65.17%) 0.0000 0.0000 0.0003 -0.0002 0.0000 -0.0442 0.1264 0.0000 0.1930 -0.5403 0.0000 -0.0122 0.0335 0.7215 -0.0500 0.0385 -0.3566 -0.0032 38. (0.00927) RY*( 4)Al 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0001 -0.0046 0.0000 0.0004 0.0195 0.0000 -0.0001 0.0000 -0.0664 -0.2185 0.9682 -0.0294 -0.0959 39. (0.00404) RY*( 5)Al 1 s( 0.00%)p 1.00( 68.14%)d 0.47( 31.85%) 0.0000 0.0000 0.0018 0.0065 0.0000 0.0064 0.2230 0.0000 -0.0398 -0.7913 0.0000 0.0026 0.0621 -0.5224 0.0134 -0.0028 0.2018 0.0692 40. (0.00377) RY*( 6)Al 1 s( 5.63%)p 3.78( 21.26%)d12.98( 73.11%) 0.0000 0.0000 0.0179 0.2366 0.0000 -0.0314 0.3822 0.0000 -0.0034 0.1801 0.0000 0.0033 0.1818 -0.1779 -0.2006 -0.0068 -0.4572 0.6710 41. (0.00203) RY*( 7)Al 1 s( 6.38%)p11.68( 74.52%)d 2.99( 19.10%) 0.0000 0.0000 -0.0008 0.2526 0.0000 0.0143 0.3551 0.0000 0.0016 0.0348 0.0000 -0.0274 -0.7855 -0.0337 0.4082 0.0819 -0.1170 -0.0529 42. (0.00178) RY*( 8)Al 1 s( 3.49%)p14.64( 51.06%)d13.03( 45.45%) 0.0000 0.0000 -0.0197 0.1857 0.0000 0.0540 0.6060 0.0000 0.0128 0.1545 0.0000 0.0115 0.3410 -0.0575 -0.0976 -0.0937 -0.0944 -0.6512 43. (0.00073) RY*( 9)Al 1 s( 84.40%)p 0.15( 12.72%)d 0.03( 2.87%) 0.0000 0.0000 -0.0054 0.9187 0.0000 -0.0401 -0.3270 0.0000 -0.0096 -0.0827 0.0000 -0.0020 0.1084 0.0639 -0.0224 0.0005 0.1519 -0.0329 44. (0.02785) RY*( 1)Al 2 s( 0.52%)p58.39( 30.60%)d99.99( 68.87%) 0.0000 0.0000 0.0369 0.0623 0.0000 0.1961 -0.4781 0.0000 -0.0237 0.1589 0.0000 -0.0437 0.1064 0.5348 -0.1774 0.0145 0.5440 0.2739 45. (0.02391) RY*( 2)Al 2 s( 0.03%)p99.99( 39.34%)d99.99( 60.63%) 0.0000 0.0000 -0.0095 0.0138 0.0000 -0.0205 -0.0423 0.0000 -0.1840 0.5767 0.0000 0.0611 -0.1453 0.5037 0.1675 0.0016 -0.5589 -0.1103 46. (0.02239) RY*( 3)Al 2 s( 0.11%)p99.99( 22.16%)d99.99( 77.73%) 0.0000 0.0000 0.0110 0.0315 0.0000 0.0415 -0.0656 0.0000 0.0527 -0.1288 0.0000 0.1985 -0.3960 0.0433 0.8074 0.2411 0.2535 0.0339 47. (0.00894) RY*( 4)Al 2 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 0.0000 0.0000 -0.0001 0.0032 0.0000 0.0007 0.0043 0.0000 -0.0003 -0.0141 0.0000 0.0084 0.0454 0.0165 0.2813 -0.9521 0.0520 0.0952 48. (0.00497) RY*( 5)Al 2 s( 1.41%)p39.34( 55.31%)d30.78( 43.28%) 0.0000 0.0000 0.0053 0.1185 0.0000 -0.0044 -0.2364 0.0000 0.0509 0.7031 0.0000 -0.0028 -0.0152 -0.6273 0.0528 0.0115 0.1649 0.0958 49. (0.00429) RY*( 6)Al 2 s( 15.70%)p 2.21( 34.77%)d 3.15( 49.53%) 0.0000 0.0000 0.0120 0.3961 0.0000 0.0138 -0.4832 0.0000 -0.0036 -0.3036 0.0000 0.0029 0.1479 -0.1355 0.0931 0.0562 -0.4918 0.4725 50. (0.00250) RY*( 7)Al 2 s( 4.25%)p17.37( 73.78%)d 5.18( 21.98%) 0.0000 0.0000 -0.0045 0.2060 0.0000 -0.0231 -0.2804 0.0000 -0.0064 -0.1300 0.0000 -0.0305 -0.8005 -0.0551 -0.3669 -0.1703 -0.0147 -0.2300 51. (0.00214) RY*( 8)Al 2 s( 0.04%)p99.99( 41.09%)d99.99( 58.87%) 0.0000 0.0000 0.0195 0.0022 0.0000 0.0608 0.5198 0.0000 0.0135 0.1109 0.0000 -0.0136 -0.3527 0.0407 -0.1525 0.0146 0.0012 0.7507 52. (0.00093) RY*( 9)Al 2 s( 78.02%)p 0.19( 14.47%)d 0.10( 7.51%) 0.0000 0.0000 -0.0148 0.8832 0.0000 0.0279 0.3514 0.0000 0.0069 0.0561 0.0000 -0.0003 0.1314 0.1069 0.0176 0.0059 0.1565 -0.1970 53. (0.00066) RY*( 1)Cl 3 s( 68.50%)p 0.46( 31.50%) 0.0013 0.8276 0.0002 -0.0307 -0.0008 0.0223 -0.0110 -0.5599 54. (0.00019) RY*( 2)Cl 3 s( 0.06%)p99.99( 99.94%) 0.0002 0.0253 -0.0001 0.3995 0.0014 -0.9161 -0.0003 -0.0210 55. (0.00013) RY*( 3)Cl 3 s( 0.20%)p99.99( 99.80%) 0.0001 0.0446 0.0006 0.9151 -0.0001 0.3995 -0.0005 0.0316 56. (0.00001) RY*( 4)Cl 3 s( 31.22%)p 2.20( 68.78%) 57. (0.00023) RY*( 1)Cl 4 s( 72.76%)p 0.37( 27.24%) 0.0032 0.8530 -0.0004 -0.2224 0.0011 -0.4637 -0.0007 -0.0889 58. (0.00011) RY*( 2)Cl 4 s( 0.19%)p99.99( 99.81%) 0.0007 0.0438 -0.0005 -0.1554 0.0016 -0.0340 0.0087 0.9863 59. (0.00006) RY*( 3)Cl 4 s( 0.06%)p99.99( 99.94%) 60. (0.00004) RY*( 4)Cl 4 s( 26.98%)p 2.71( 73.02%) 61. (0.00023) RY*( 1)Cl 5 s( 73.15%)p 0.37( 26.85%) 0.0031 0.8553 0.0001 -0.3991 -0.0012 0.3042 -0.0005 -0.1291 62. (0.00011) RY*( 2)Cl 5 s( 0.16%)p99.99( 99.84%) 0.0007 0.0398 0.0000 -0.1776 -0.0007 0.0714 0.0088 0.9807 63. (0.00005) RY*( 3)Cl 5 s( 7.63%)p12.10( 92.37%) 64. (0.00005) RY*( 4)Cl 5 s( 19.06%)p 4.25( 80.94%) 65. (0.00025) RY*( 1)Br 6 s( 35.64%)p 1.81( 64.36%) -0.0028 0.5970 0.0012 0.3210 -0.0014 -0.5708 -0.0001 -0.4634 66. (0.00021) RY*( 2)Br 6 s( 19.52%)p 4.12( 80.48%) -0.0025 0.4418 -0.0005 -0.2054 0.0021 0.7325 0.0003 -0.4755 67. (0.00015) RY*( 3)Br 6 s( 1.50%)p65.61( 98.50%) -0.0004 0.1225 -0.0025 -0.9243 -0.0010 -0.3591 -0.0001 -0.0402 68. (0.00001) RY*( 4)Br 6 s( 43.34%)p 1.31( 56.66%) 69. (0.00014) RY*( 1)Br 7 s( 0.79%)p99.99( 99.21%) 0.0000 0.0891 0.0003 0.0698 0.0012 0.1071 0.0110 0.9877 70. (0.00008) RY*( 2)Br 7 s( 30.13%)p 2.32( 69.87%) 71. (0.00007) RY*( 3)Br 7 s( 37.69%)p 1.65( 62.31%) 72. (0.00003) RY*( 4)Br 7 s( 31.39%)p 2.19( 68.61%) 73. (0.00023) RY*( 1)Cl 8 s( 62.22%)p 0.61( 37.78%) 0.0038 0.7888 0.0001 0.2584 -0.0031 0.5454 -0.0003 -0.1162 74. (0.00009) RY*( 2)Cl 8 s( 0.01%)p99.99( 99.99%) 75. (0.00008) RY*( 3)Cl 8 s( 0.58%)p99.99( 99.42%) 76. (0.00003) RY*( 4)Cl 8 s( 37.18%)p 1.69( 62.82%) 77. (0.14560) BD*( 1)Al 1 -Cl 3 ( 88.14%) 0.9388*Al 1 s( 19.94%)p 3.86( 76.95%)d 0.16( 3.11%) 0.0000 0.0009 -0.4461 -0.0209 0.0002 -0.5683 -0.0203 0.0001 -0.0932 -0.0021 0.0002 0.6598 0.0450 -0.0328 0.1440 0.0242 -0.0863 -0.0352 ( 11.86%) -0.3444*Cl 3 s( 22.88%)p 3.37( 77.12%) -0.4783 -0.0067 0.7058 -0.0003 0.1327 -0.0001 -0.5054 -0.0011 78. (0.08547) BD*( 1)Al 1 -Cl 4 ( 82.56%) 0.9086*Al 1 s( 29.97%)p 2.23( 66.91%)d 0.10( 3.12%) 0.0000 -0.0001 0.5473 -0.0130 0.0000 -0.2630 -0.0175 0.0000 -0.7718 -0.0612 0.0000 0.0162 -0.0024 0.0786 -0.0037 -0.0056 -0.1392 -0.0745 ( 17.44%) -0.4176*Cl 4 s( 27.10%)p 2.69( 72.90%) 0.5205 0.0083 0.2476 0.0036 0.8168 0.0188 -0.0120 -0.0005 79. (0.08540) BD*( 1)Al 1 -Cl 5 ( 82.55%) 0.9086*Al 1 s( 30.04%)p 2.23( 66.85%)d 0.10( 3.11%) 0.0000 -0.0001 0.5479 -0.0134 0.0000 -0.5740 -0.0423 0.0000 0.5756 0.0467 0.0000 -0.0607 -0.0086 -0.1573 0.0140 -0.0170 -0.0227 -0.0729 ( 17.45%) -0.4178*Cl 5 s( 27.09%)p 2.69( 72.91%) 0.5204 0.0082 0.5809 0.0115 -0.6216 -0.0153 0.0704 0.0014 80. (0.13831) BD*( 1)Al 1 -Br 6 ( 85.29%) 0.9235*Al 1 s( 19.95%)p 3.85( 76.83%)d 0.16( 3.22%) 0.0000 0.0009 -0.4462 -0.0207 0.0003 -0.4794 -0.0245 0.0001 -0.1511 -0.0094 -0.0002 -0.7147 -0.0637 -0.0411 -0.1415 -0.0432 -0.0662 -0.0655 ( 14.71%) -0.3835*Br 6 s( 17.93%)p 4.58( 82.07%) -0.4234 0.0032 0.6765 -0.0018 0.1872 0.0000 0.5727 0.0066 81. (0.15477) BD*( 1)Al 2 -Cl 3 ( 88.16%) 0.9390*Al 2 s( 19.73%)p 3.92( 77.28%)d 0.15( 2.99%) 0.0000 -0.0009 0.4435 0.0242 0.0002 -0.5359 -0.0144 0.0000 -0.1624 -0.0019 -0.0002 -0.6765 -0.0366 0.0442 0.1382 0.0417 0.0742 0.0403 ( 11.84%) -0.3440*Cl 3 s( 24.13%)p 3.14( 75.87%) 0.4912 0.0067 0.6732 -0.0006 0.1802 0.0000 0.5225 0.0007 82. (0.14881) BD*( 1)Al 2 -Br 6 ( 85.39%) 0.9241*Al 2 s( 19.53%)p 3.96( 77.40%)d 0.16( 3.07%) 0.0000 -0.0009 0.4412 0.0250 0.0002 -0.5206 -0.0238 0.0001 -0.0811 0.0012 0.0002 0.7022 0.0528 0.0272 -0.1437 -0.0241 0.0753 0.0555 ( 14.61%) -0.3822*Br 6 s( 18.83%)p 4.31( 81.17%) 0.4340 -0.0031 0.7024 -0.0021 0.1256 -0.0006 -0.5499 -0.0057 83. (0.08345) BD*( 1)Al 2 -Br 7 ( 78.58%) 0.8864*Al 2 s( 30.53%)p 2.19( 66.75%)d 0.09( 2.72%) 0.0000 -0.0001 0.5524 -0.0156 0.0000 0.5741 0.0525 0.0000 -0.5753 -0.0575 0.0000 0.0292 -0.0010 -0.1483 0.0074 -0.0065 -0.0193 -0.0685 ( 21.42%) -0.4629*Br 7 s( 21.81%)p 3.59( 78.19%) 0.4670 -0.0033 -0.6051 -0.0164 0.6438 0.0202 -0.0255 -0.0010 84. (0.09065) BD*( 1)Al 2 -Cl 8 ( 82.68%) 0.9093*Al 2 s( 30.13%)p 2.22( 66.80%)d 0.10( 3.07%) 0.0000 0.0001 -0.5488 0.0130 0.0000 -0.2575 -0.0122 0.0000 -0.7720 -0.0567 0.0000 0.0469 0.0072 -0.0737 0.0046 0.0169 0.1393 0.0743 ( 17.32%) -0.4162*Cl 8 s( 28.08%)p 2.56( 71.92%) -0.5298 -0.0084 0.2348 0.0033 0.8128 0.0185 -0.0561 -0.0011 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 3 132.4 10.0 139.8 9.2 7.4 54.8 190.6 7.2 2. BD ( 1)Al 1 -Cl 4 89.0 253.9 89.1 251.4 2.5 -- -- -- 3. BD ( 1)Al 1 -Cl 5 94.6 132.3 94.5 134.7 2.4 -- -- -- 4. BD ( 1)Al 1 -Br 6 42.2 16.4 34.2 17.7 8.1 129.6 195.5 8.2 5. BD ( 1)Al 2 -Cl 3 133.8 195.7 141.2 196.6 7.4 53.1 15.0 6.9 6. BD ( 1)Al 2 -Br 6 44.1 189.4 36.1 188.3 8.1 128.0 10.1 7.9 7. BD ( 1)Al 2 -Br 7 88.2 312.5 88.2 314.7 2.2 -- -- -- 8. BD ( 1)Al 2 -Cl 8 93.6 74.5 93.6 72.0 2.6 -- -- -- 19. LP ( 1)Cl 3 -- -- 176.5 285.0 -- -- -- -- 20. LP ( 2)Cl 3 -- -- 93.2 102.7 -- -- -- -- 21. LP ( 1)Cl 4 -- -- 88.3 255.5 -- -- -- -- 22. LP ( 2)Cl 4 -- -- 99.2 164.0 -- -- -- -- 23. LP ( 3)Cl 4 -- -- 170.7 337.4 -- -- -- -- 24. LP ( 1)Cl 5 -- -- 94.0 130.5 -- -- -- -- 25. LP ( 2)Cl 5 -- -- 95.7 222.8 -- -- -- -- 26. LP ( 3)Cl 5 -- -- 172.7 4.3 -- -- -- -- 27. LP ( 1)Br 6 -- -- 3.2 130.1 -- -- -- -- 28. LP ( 2)Br 6 -- -- 93.2 102.7 -- -- -- -- 30. LP ( 2)Br 7 -- -- 95.8 42.2 -- -- -- -- 31. LP ( 3)Br 7 -- -- 173.8 240.1 -- -- -- -- 32. LP ( 1)Cl 8 -- -- 93.1 76.6 -- -- -- -- 33. LP ( 2)Cl 8 -- -- 92.8 344.5 -- -- -- -- 34. LP ( 3)Cl 8 -- -- 175.4 215.9 -- -- -- -- 77. BD*( 1)Al 1 -Cl 3 132.4 10.0 139.8 9.2 7.4 54.8 190.6 7.2 80. BD*( 1)Al 1 -Br 6 42.2 16.4 34.2 17.7 8.1 129.6 195.5 8.2 81. BD*( 1)Al 2 -Cl 3 133.8 195.7 141.2 196.6 7.4 53.1 15.0 6.9 82. BD*( 1)Al 2 -Br 6 44.1 189.4 36.1 188.3 8.1 128.0 10.1 7.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 3 / 78. BD*( 1)Al 1 -Cl 4 1.70 0.71 0.032 1. BD ( 1)Al 1 -Cl 3 / 79. BD*( 1)Al 1 -Cl 5 1.69 0.72 0.031 1. BD ( 1)Al 1 -Cl 3 / 80. BD*( 1)Al 1 -Br 6 2.90 0.60 0.038 1. BD ( 1)Al 1 -Cl 3 / 81. BD*( 1)Al 2 -Cl 3 0.66 0.60 0.018 1. BD ( 1)Al 1 -Cl 3 / 82. BD*( 1)Al 2 -Br 6 2.13 0.59 0.033 1. BD ( 1)Al 1 -Cl 3 / 83. BD*( 1)Al 2 -Br 7 0.64 0.68 0.019 1. BD ( 1)Al 1 -Cl 3 / 84. BD*( 1)Al 2 -Cl 8 0.60 0.71 0.019 2. BD ( 1)Al 1 -Cl 4 / 77. BD*( 1)Al 1 -Cl 3 2.59 0.63 0.037 2. BD ( 1)Al 1 -Cl 4 / 79. BD*( 1)Al 1 -Cl 5 1.84 0.74 0.033 2. BD ( 1)Al 1 -Cl 4 / 80. BD*( 1)Al 1 -Br 6 2.30 0.62 0.035 3. BD ( 1)Al 1 -Cl 5 / 77. BD*( 1)Al 1 -Cl 3 2.58 0.63 0.037 3. BD ( 1)Al 1 -Cl 5 / 78. BD*( 1)Al 1 -Cl 4 1.85 0.74 0.034 3. BD ( 1)Al 1 -Cl 5 / 80. BD*( 1)Al 1 -Br 6 2.28 0.62 0.035 4. BD ( 1)Al 1 -Br 6 / 44. RY*( 1)Al 2 0.62 1.01 0.022 4. BD ( 1)Al 1 -Br 6 / 49. RY*( 6)Al 2 0.76 0.84 0.023 4. BD ( 1)Al 1 -Br 6 / 77. BD*( 1)Al 1 -Cl 3 3.40 0.55 0.039 4. BD ( 1)Al 1 -Br 6 / 78. BD*( 1)Al 1 -Cl 4 1.86 0.65 0.032 4. BD ( 1)Al 1 -Br 6 / 79. BD*( 1)Al 1 -Cl 5 1.86 0.65 0.031 4. BD ( 1)Al 1 -Br 6 / 81. BD*( 1)Al 2 -Cl 3 2.55 0.54 0.034 4. BD ( 1)Al 1 -Br 6 / 82. BD*( 1)Al 2 -Br 6 0.69 0.53 0.018 4. BD ( 1)Al 1 -Br 6 / 83. BD*( 1)Al 2 -Br 7 0.66 0.62 0.018 4. BD ( 1)Al 1 -Br 6 / 84. BD*( 1)Al 2 -Cl 8 0.63 0.65 0.018 5. BD ( 1)Al 2 -Cl 3 / 40. RY*( 6)Al 1 0.50 0.98 0.020 5. BD ( 1)Al 2 -Cl 3 / 77. BD*( 1)Al 1 -Cl 3 0.67 0.61 0.019 5. BD ( 1)Al 2 -Cl 3 / 78. BD*( 1)Al 1 -Cl 4 0.62 0.72 0.019 5. BD ( 1)Al 2 -Cl 3 / 79. BD*( 1)Al 1 -Cl 5 0.66 0.72 0.020 5. BD ( 1)Al 2 -Cl 3 / 80. BD*( 1)Al 1 -Br 6 1.91 0.60 0.031 5. BD ( 1)Al 2 -Cl 3 / 82. BD*( 1)Al 2 -Br 6 3.04 0.59 0.039 5. BD ( 1)Al 2 -Cl 3 / 83. BD*( 1)Al 2 -Br 7 1.49 0.69 0.029 5. BD ( 1)Al 2 -Cl 3 / 84. BD*( 1)Al 2 -Cl 8 1.80 0.71 0.032 6. BD ( 1)Al 2 -Br 6 / 35. RY*( 1)Al 1 0.72 1.04 0.025 6. BD ( 1)Al 2 -Br 6 / 40. RY*( 6)Al 1 0.90 0.92 0.026 6. BD ( 1)Al 2 -Br 6 / 77. BD*( 1)Al 1 -Cl 3 2.37 0.55 0.033 6. BD ( 1)Al 2 -Br 6 / 78. BD*( 1)Al 1 -Cl 4 0.66 0.66 0.019 6. BD ( 1)Al 2 -Br 6 / 79. BD*( 1)Al 1 -Cl 5 0.70 0.66 0.019 6. BD ( 1)Al 2 -Br 6 / 80. BD*( 1)Al 1 -Br 6 0.70 0.54 0.018 6. BD ( 1)Al 2 -Br 6 / 81. BD*( 1)Al 2 -Cl 3 3.51 0.54 0.040 6. BD ( 1)Al 2 -Br 6 / 83. BD*( 1)Al 2 -Br 7 1.65 0.63 0.029 6. BD ( 1)Al 2 -Br 6 / 84. BD*( 1)Al 2 -Cl 8 1.94 0.65 0.032 7. BD ( 1)Al 2 -Br 7 / 81. BD*( 1)Al 2 -Cl 3 2.99 0.56 0.038 7. BD ( 1)Al 2 -Br 7 / 82. BD*( 1)Al 2 -Br 6 2.68 0.55 0.035 7. BD ( 1)Al 2 -Br 7 / 84. BD*( 1)Al 2 -Cl 8 2.36 0.67 0.036 8. BD ( 1)Al 2 -Cl 8 / 81. BD*( 1)Al 2 -Cl 3 2.65 0.63 0.038 8. BD ( 1)Al 2 -Cl 8 / 82. BD*( 1)Al 2 -Br 6 2.35 0.62 0.035 8. BD ( 1)Al 2 -Cl 8 / 83. BD*( 1)Al 2 -Br 7 1.59 0.71 0.030 10. CR ( 2)Al 1 / 81. BD*( 1)Al 2 -Cl 3 0.88 4.88 0.061 10. CR ( 2)Al 1 / 82. BD*( 1)Al 2 -Br 6 0.72 4.87 0.055 15. CR ( 2)Al 2 / 77. BD*( 1)Al 1 -Cl 3 0.77 4.87 0.057 15. CR ( 2)Al 2 / 80. BD*( 1)Al 1 -Br 6 0.61 4.86 0.051 15. CR ( 2)Al 2 / 81. BD*( 1)Al 2 -Cl 3 0.55 4.86 0.048 19. LP ( 1)Cl 3 / 36. RY*( 2)Al 1 1.34 1.15 0.035 19. LP ( 1)Cl 3 / 46. RY*( 3)Al 2 1.32 1.16 0.035 19. LP ( 1)Cl 3 / 53. RY*( 1)Cl 3 0.74 8.23 0.070 19. LP ( 1)Cl 3 / 80. BD*( 1)Al 1 -Br 6 0.55 0.60 0.017 19. LP ( 1)Cl 3 / 82. BD*( 1)Al 2 -Br 6 0.52 0.59 0.016 20. LP ( 2)Cl 3 / 37. RY*( 3)Al 1 1.09 0.95 0.029 20. LP ( 2)Cl 3 / 45. RY*( 2)Al 2 0.99 0.92 0.027 20. LP ( 2)Cl 3 / 57. RY*( 1)Cl 4 0.55 7.75 0.059 20. LP ( 2)Cl 3 / 61. RY*( 1)Cl 5 0.52 7.79 0.058 20. LP ( 2)Cl 3 / 70. RY*( 2)Br 7 0.52 7.39 0.056 20. LP ( 2)Cl 3 / 73. RY*( 1)Cl 8 0.57 7.17 0.058 20. LP ( 2)Cl 3 / 78. BD*( 1)Al 1 -Cl 4 3.51 0.51 0.038 20. LP ( 2)Cl 3 / 79. BD*( 1)Al 1 -Cl 5 3.47 0.51 0.038 20. LP ( 2)Cl 3 / 83. BD*( 1)Al 2 -Br 7 3.31 0.48 0.036 20. LP ( 2)Cl 3 / 84. BD*( 1)Al 2 -Cl 8 3.63 0.50 0.039 21. LP ( 1)Cl 4 / 37. RY*( 3)Al 1 1.84 1.20 0.042 21. LP ( 1)Cl 4 / 39. RY*( 5)Al 1 0.52 0.90 0.019 21. LP ( 1)Cl 4 / 57. RY*( 1)Cl 4 0.77 7.99 0.071 21. LP ( 1)Cl 4 / 79. BD*( 1)Al 1 -Cl 5 1.11 0.75 0.026 22. LP ( 2)Cl 4 / 35. RY*( 1)Al 1 3.03 0.84 0.046 22. LP ( 2)Cl 4 / 37. RY*( 3)Al 1 1.08 0.90 0.028 22. LP ( 2)Cl 4 / 61. RY*( 1)Cl 5 0.79 7.74 0.071 22. LP ( 2)Cl 4 / 77. BD*( 1)Al 1 -Cl 3 2.63 0.35 0.027 22. LP ( 2)Cl 4 / 79. BD*( 1)Al 1 -Cl 5 7.74 0.46 0.053 22. LP ( 2)Cl 4 / 80. BD*( 1)Al 1 -Br 6 4.20 0.34 0.034 23. LP ( 3)Cl 4 / 36. RY*( 2)Al 1 1.81 0.89 0.036 23. LP ( 3)Cl 4 / 38. RY*( 4)Al 1 1.82 0.75 0.034 23. LP ( 3)Cl 4 / 77. BD*( 1)Al 1 -Cl 3 7.88 0.35 0.048 23. LP ( 3)Cl 4 / 80. BD*( 1)Al 1 -Br 6 5.72 0.34 0.040 24. LP ( 1)Cl 5 / 37. RY*( 3)Al 1 1.85 1.20 0.042 24. LP ( 1)Cl 5 / 39. RY*( 5)Al 1 0.62 0.90 0.021 24. LP ( 1)Cl 5 / 61. RY*( 1)Cl 5 0.78 8.04 0.071 24. LP ( 1)Cl 5 / 78. BD*( 1)Al 1 -Cl 4 1.11 0.75 0.026 25. LP ( 2)Cl 5 / 35. RY*( 1)Al 1 3.05 0.84 0.046 25. LP ( 2)Cl 5 / 37. RY*( 3)Al 1 1.08 0.90 0.028 25. LP ( 2)Cl 5 / 57. RY*( 1)Cl 4 0.80 7.69 0.071 25. LP ( 2)Cl 5 / 77. BD*( 1)Al 1 -Cl 3 2.67 0.35 0.028 25. LP ( 2)Cl 5 / 78. BD*( 1)Al 1 -Cl 4 7.75 0.46 0.053 25. LP ( 2)Cl 5 / 80. BD*( 1)Al 1 -Br 6 4.14 0.34 0.034 26. LP ( 3)Cl 5 / 36. RY*( 2)Al 1 1.83 0.89 0.037 26. LP ( 3)Cl 5 / 38. RY*( 4)Al 1 1.80 0.75 0.034 26. LP ( 3)Cl 5 / 77. BD*( 1)Al 1 -Cl 3 7.84 0.35 0.047 26. LP ( 3)Cl 5 / 80. BD*( 1)Al 1 -Br 6 5.79 0.34 0.040 27. LP ( 1)Br 6 / 35. RY*( 1)Al 1 1.03 1.11 0.030 27. LP ( 1)Br 6 / 36. RY*( 2)Al 1 0.82 1.16 0.028 27. LP ( 1)Br 6 / 44. RY*( 1)Al 2 0.85 1.08 0.027 27. LP ( 1)Br 6 / 46. RY*( 3)Al 2 0.86 1.17 0.028 27. LP ( 1)Br 6 / 51. RY*( 8)Al 2 0.50 0.96 0.020 27. LP ( 1)Br 6 / 65. RY*( 1)Br 6 1.00 8.51 0.083 27. LP ( 1)Br 6 / 66. RY*( 2)Br 6 0.90 5.27 0.062 27. LP ( 1)Br 6 / 68. RY*( 4)Br 6 0.97 7.97 0.079 28. LP ( 2)Br 6 / 37. RY*( 3)Al 1 0.97 0.92 0.027 28. LP ( 2)Br 6 / 45. RY*( 2)Al 2 0.84 0.88 0.024 28. LP ( 2)Br 6 / 57. RY*( 1)Cl 4 0.58 7.71 0.061 28. LP ( 2)Br 6 / 61. RY*( 1)Cl 5 0.56 7.76 0.059 28. LP ( 2)Br 6 / 70. RY*( 2)Br 7 0.54 7.36 0.057 28. LP ( 2)Br 6 / 73. RY*( 1)Cl 8 0.60 7.13 0.059 28. LP ( 2)Br 6 / 78. BD*( 1)Al 1 -Cl 4 3.49 0.48 0.037 28. LP ( 2)Br 6 / 79. BD*( 1)Al 1 -Cl 5 3.45 0.48 0.036 28. LP ( 2)Br 6 / 83. BD*( 1)Al 2 -Br 7 3.25 0.44 0.034 28. LP ( 2)Br 6 / 84. BD*( 1)Al 2 -Cl 8 3.56 0.47 0.037 29. LP ( 1)Br 7 / 44. RY*( 1)Al 2 2.01 1.10 0.042 29. LP ( 1)Br 7 / 45. RY*( 2)Al 2 1.78 1.15 0.040 29. LP ( 1)Br 7 / 48. RY*( 5)Al 2 0.87 0.93 0.026 29. LP ( 1)Br 7 / 70. RY*( 2)Br 7 1.23 7.63 0.087 29. LP ( 1)Br 7 / 71. RY*( 3)Br 7 1.22 8.26 0.090 29. LP ( 1)Br 7 / 72. RY*( 4)Br 7 1.21 5.95 0.076 29. LP ( 1)Br 7 / 83. BD*( 1)Al 2 -Br 7 0.56 0.71 0.018 29. LP ( 1)Br 7 / 84. BD*( 1)Al 2 -Cl 8 1.18 0.74 0.027 30. LP ( 2)Br 7 / 44. RY*( 1)Al 2 1.53 0.78 0.031 30. LP ( 2)Br 7 / 45. RY*( 2)Al 2 2.04 0.84 0.037 30. LP ( 2)Br 7 / 73. RY*( 1)Cl 8 0.92 7.09 0.074 30. LP ( 2)Br 7 / 76. RY*( 4)Cl 8 0.71 2.64 0.039 30. LP ( 2)Br 7 / 81. BD*( 1)Al 2 -Cl 3 2.92 0.31 0.028 30. LP ( 2)Br 7 / 82. BD*( 1)Al 2 -Br 6 3.90 0.30 0.031 30. LP ( 2)Br 7 / 84. BD*( 1)Al 2 -Cl 8 7.45 0.42 0.050 31. LP ( 3)Br 7 / 46. RY*( 3)Al 2 1.45 0.88 0.032 31. LP ( 3)Br 7 / 47. RY*( 4)Al 2 1.69 0.72 0.032 31. LP ( 3)Br 7 / 81. BD*( 1)Al 2 -Cl 3 7.31 0.32 0.044 31. LP ( 3)Br 7 / 82. BD*( 1)Al 2 -Br 6 5.89 0.31 0.038 32. LP ( 1)Cl 8 / 45. RY*( 2)Al 2 2.68 1.15 0.050 32. LP ( 1)Cl 8 / 49. RY*( 6)Al 2 0.62 0.93 0.022 32. LP ( 1)Cl 8 / 73. RY*( 1)Cl 8 0.88 7.41 0.072 32. LP ( 1)Cl 8 / 76. RY*( 4)Cl 8 0.67 2.96 0.040 32. LP ( 1)Cl 8 / 83. BD*( 1)Al 2 -Br 7 1.23 0.72 0.027 33. LP ( 2)Cl 8 / 44. RY*( 1)Al 2 4.17 0.81 0.052 33. LP ( 2)Cl 8 / 70. RY*( 2)Br 7 0.72 7.34 0.066 33. LP ( 2)Cl 8 / 71. RY*( 3)Br 7 0.79 7.98 0.072 33. LP ( 2)Cl 8 / 72. RY*( 4)Br 7 0.63 5.66 0.055 33. LP ( 2)Cl 8 / 81. BD*( 1)Al 2 -Cl 3 3.19 0.34 0.030 33. LP ( 2)Cl 8 / 82. BD*( 1)Al 2 -Br 6 4.23 0.33 0.034 33. LP ( 2)Cl 8 / 83. BD*( 1)Al 2 -Br 7 7.40 0.42 0.050 34. LP ( 3)Cl 8 / 46. RY*( 3)Al 2 1.82 0.91 0.037 34. LP ( 3)Cl 8 / 47. RY*( 4)Al 2 1.70 0.75 0.032 34. LP ( 3)Cl 8 / 81. BD*( 1)Al 2 -Cl 3 7.71 0.34 0.047 34. LP ( 3)Cl 8 / 82. BD*( 1)Al 2 -Br 6 6.16 0.33 0.041 77. BD*( 1)Al 1 -Cl 3 / 36. RY*( 2)Al 1 1.25 0.54 0.080 77. BD*( 1)Al 1 -Cl 3 / 53. RY*( 1)Cl 3 0.73 7.63 0.246 77. BD*( 1)Al 1 -Cl 3 / 78. BD*( 1)Al 1 -Cl 4 1.72 0.11 0.036 77. BD*( 1)Al 1 -Cl 3 / 79. BD*( 1)Al 1 -Cl 5 1.73 0.11 0.036 80. BD*( 1)Al 1 -Br 6 / 36. RY*( 2)Al 1 0.78 0.55 0.065 80. BD*( 1)Al 1 -Br 6 / 65. RY*( 1)Br 6 0.80 7.90 0.270 80. BD*( 1)Al 1 -Br 6 / 66. RY*( 2)Br 6 0.83 4.66 0.211 80. BD*( 1)Al 1 -Br 6 / 67. RY*( 3)Br 6 0.73 0.97 0.091 80. BD*( 1)Al 1 -Br 6 / 68. RY*( 4)Br 6 0.64 7.36 0.232 80. BD*( 1)Al 1 -Br 6 / 78. BD*( 1)Al 1 -Cl 4 1.73 0.12 0.038 80. BD*( 1)Al 1 -Br 6 / 79. BD*( 1)Al 1 -Cl 5 1.76 0.12 0.039 81. BD*( 1)Al 2 -Cl 3 / 46. RY*( 3)Al 2 1.17 0.57 0.077 81. BD*( 1)Al 2 -Cl 3 / 53. RY*( 1)Cl 3 0.88 7.63 0.263 81. BD*( 1)Al 2 -Cl 3 / 56. RY*( 4)Cl 3 0.52 2.06 0.105 81. BD*( 1)Al 2 -Cl 3 / 83. BD*( 1)Al 2 -Br 7 2.55 0.08 0.038 81. BD*( 1)Al 2 -Cl 3 / 84. BD*( 1)Al 2 -Cl 8 1.55 0.11 0.033 82. BD*( 1)Al 2 -Br 6 / 46. RY*( 3)Al 2 0.77 0.58 0.064 82. BD*( 1)Al 2 -Br 6 / 65. RY*( 1)Br 6 1.04 7.91 0.296 82. BD*( 1)Al 2 -Br 6 / 66. RY*( 2)Br 6 0.94 4.67 0.217 82. BD*( 1)Al 2 -Br 6 / 68. RY*( 4)Br 6 0.79 7.37 0.250 82. BD*( 1)Al 2 -Br 6 / 77. BD*( 1)Al 1 -Cl 3 3.79 0.02 0.019 82. BD*( 1)Al 2 -Br 6 / 81. BD*( 1)Al 2 -Cl 3 3.96 0.01 0.014 82. BD*( 1)Al 2 -Br 6 / 83. BD*( 1)Al 2 -Br 7 2.44 0.09 0.040 82. BD*( 1)Al 2 -Br 6 / 84. BD*( 1)Al 2 -Cl 8 1.55 0.12 0.035 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.96630 -0.60000 80(g),82(v),78(g),79(g) 81(g),83(v),84(v) 2. BD ( 1)Al 1 -Cl 4 1.97314 -0.62442 77(g),80(g),79(g) 3. BD ( 1)Al 1 -Cl 5 1.97320 -0.62441 77(g),80(g),78(g) 4. BD ( 1)Al 1 -Br 6 1.95891 -0.53977 77(g),81(v),78(g),79(g) 49(v),82(g),83(v),84(v) 44(v) 5. BD ( 1)Al 2 -Cl 3 1.96678 -0.60538 82(g),80(v),84(g),83(g) 77(g),79(v),78(v),40(v) 6. BD ( 1)Al 2 -Br 6 1.95911 -0.54232 81(g),77(v),84(g),83(g) 40(v),80(g),35(v),79(v) 78(v) 7. BD ( 1)Al 2 -Br 7 1.96593 -0.56284 81(g),82(g),84(g) 8. BD ( 1)Al 2 -Cl 8 1.97323 -0.62901 81(g),82(g),83(g) 9. CR ( 1)Al 1 2.00000 -55.51979 10. CR ( 2)Al 1 1.99955 -4.87983 81(v),82(v),77(g) 11. CR ( 3)Al 1 1.99993 -2.81078 12. CR ( 4)Al 1 1.99996 -2.80803 13. CR ( 5)Al 1 1.99992 -2.81253 14. CR ( 1)Al 2 2.00000 -55.53682 15. CR ( 2)Al 2 1.99960 -4.86209 77(v),80(v),81(g) 16. CR ( 3)Al 2 1.99994 -2.81079 17. CR ( 4)Al 2 1.99996 -2.80803 18. CR ( 5)Al 2 1.99992 -2.81231 19. LP ( 1)Cl 3 1.97845 -0.60103 36(v),46(v),53(g),80(v) 82(v) 20. LP ( 2)Cl 3 1.94848 -0.39433 84(v),78(v),79(v),83(v) 37(v),45(v),73(r),57(r) 61(r),70(r) 21. LP ( 1)Cl 4 1.98057 -0.63813 37(v),79(v),57(g),39(v) 22. LP ( 2)Cl 4 1.92534 -0.34145 79(v),80(v),35(v),77(v) 37(v),61(r) 23. LP ( 3)Cl 4 1.91924 -0.34313 77(v),80(v),38(v),36(v) 24. LP ( 1)Cl 5 1.98054 -0.63805 37(v),78(v),61(g),39(v) 25. LP ( 2)Cl 5 1.92520 -0.34132 78(v),80(v),35(v),77(v) 37(v),57(r) 26. LP ( 3)Cl 5 1.91901 -0.34303 77(v),80(v),36(v),38(v) 27. LP ( 1)Br 6 1.97859 -0.61080 35(v),65(g),68(g),66(g) 46(v),44(v),36(v),51(v) 28. LP ( 2)Br 6 1.94712 -0.36137 84(v),78(v),79(v),83(v) 37(v),45(v),73(r),57(r) 61(r),70(r) 29. LP ( 1)Br 7 1.97673 -0.62950 44(v),45(v),70(g),71(g) 84(v),72(g),48(v),83(g) 30. LP ( 2)Br 7 1.92245 -0.31565 84(v),82(v),81(v),45(v) 44(v),73(r),76(r) 31. LP ( 3)Br 7 1.91512 -0.31748 81(v),82(v),47(v),46(v) 32. LP ( 1)Cl 8 1.97867 -0.63321 45(v),83(v),73(g),76(g) 49(v) 33. LP ( 2)Cl 8 1.92425 -0.34157 83(v),82(v),44(v),81(v) 71(r),70(r),72(r) 34. LP ( 3)Cl 8 1.91676 -0.34316 81(v),82(v),46(v),47(v) 35. RY*( 1)Al 1 0.02762 0.49858 36. RY*( 2)Al 1 0.02314 0.54986 37. RY*( 3)Al 1 0.02209 0.55795 38. RY*( 4)Al 1 0.00927 0.41173 39. RY*( 5)Al 1 0.00404 0.26655 40. RY*( 6)Al 1 0.00377 0.37541 41. RY*( 7)Al 1 0.00203 0.22298 42. RY*( 8)Al 1 0.00178 0.30503 43. RY*( 9)Al 1 0.00073 0.24908 44. RY*( 1)Al 2 0.02785 0.46754 45. RY*( 2)Al 2 0.02391 0.52106 46. RY*( 3)Al 2 0.02239 0.56351 47. RY*( 4)Al 2 0.00894 0.40353 48. RY*( 5)Al 2 0.00497 0.30436 49. RY*( 6)Al 2 0.00429 0.29995 50. RY*( 7)Al 2 0.00250 0.22915 51. RY*( 8)Al 2 0.00214 0.34435 52. RY*( 9)Al 2 0.00093 0.26072 53. RY*( 1)Cl 3 0.00066 7.63098 54. RY*( 2)Cl 3 0.00019 0.75629 55. RY*( 3)Cl 3 0.00013 0.89968 56. RY*( 4)Cl 3 0.00001 2.05786 57. RY*( 1)Cl 4 0.00023 7.35224 58. RY*( 2)Cl 4 0.00011 0.76276 59. RY*( 3)Cl 4 0.00006 0.79351 60. RY*( 4)Cl 4 0.00004 1.67759 61. RY*( 1)Cl 5 0.00023 7.39810 62. RY*( 2)Cl 5 0.00011 0.75932 63. RY*( 3)Cl 5 0.00005 0.99574 64. RY*( 4)Cl 5 0.00005 1.45689 65. RY*( 1)Br 6 0.00025 7.89503 66. RY*( 2)Br 6 0.00021 4.65899 67. RY*( 3)Br 6 0.00015 0.96965 68. RY*( 4)Br 6 0.00001 7.35727 69. RY*( 1)Br 7 0.00014 0.68927 70. RY*( 2)Br 7 0.00008 6.99918 71. RY*( 3)Br 7 0.00007 7.63451 72. RY*( 4)Br 7 0.00003 5.32205 73. RY*( 1)Cl 8 0.00023 6.77212 74. RY*( 2)Cl 8 0.00009 0.73986 75. RY*( 3)Cl 8 0.00008 0.81495 76. RY*( 4)Cl 8 0.00003 2.32188 77. BD*( 1)Al 1 -Cl 3 0.14560 0.00552 81(g),80(g),82(v),79(g) 78(g),36(g),53(g) 78. BD*( 1)Al 1 -Cl 4 0.08547 0.11494 79. BD*( 1)Al 1 -Cl 5 0.08540 0.11515 80. BD*( 1)Al 1 -Br 6 0.13831 -0.00368 81(v),77(g),79(g),78(g) 66(g),65(g),67(g),36(g) 68(g) 81. BD*( 1)Al 2 -Cl 3 0.15477 -0.00175 80(v),77(g),82(g),83(g) 46(g),84(g),53(g),56(g) 82. BD*( 1)Al 2 -Br 6 0.14881 -0.01185 81(g),77(v),83(g),65(g) 84(g),66(g),68(g),46(g) 83. BD*( 1)Al 2 -Br 7 0.08345 0.08309 84. BD*( 1)Al 2 -Cl 8 0.09065 0.10846 ------------------------------- Total Lewis 162.87187 ( 99.3121%) Valence non-Lewis 0.93246 ( 0.5686%) Rydberg non-Lewis 0.19567 ( 0.1193%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 594 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.0452 -2.7828 0.0007 0.0013 0.0018 4.4815 Low frequencies --- 17.5505 54.6978 79.0160 Diagonal vibrational polarizability: 112.0002721 68.8556482 52.4189622 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 A A A Frequencies -- 17.5426 54.6978 79.0160 Red. masses -- 42.8876 40.8077 42.8183 Frc consts -- 0.0078 0.0719 0.1575 IR Inten -- 0.4036 0.0147 0.1137 Atom AN X Y Z X Y Z X Y Z 1 13 -0.06 0.03 0.00 0.01 -0.01 0.00 0.25 -0.03 -0.01 2 13 -0.03 -0.07 -0.02 0.01 -0.02 0.13 -0.10 0.15 -0.02 3 17 0.02 -0.37 0.01 0.09 -0.11 0.08 0.10 -0.01 -0.10 4 17 -0.53 0.17 0.05 -0.03 0.01 0.47 0.35 -0.06 0.05 5 17 0.30 0.35 -0.05 0.05 -0.03 -0.57 0.50 0.17 -0.12 6 35 0.02 -0.27 0.01 -0.08 0.08 0.07 0.13 -0.10 0.09 7 35 0.26 0.20 0.04 0.04 -0.02 -0.34 -0.39 -0.09 0.02 8 17 -0.38 0.02 -0.10 -0.01 0.01 0.52 -0.46 0.24 -0.07 4 5 6 A A A Frequencies -- 90.8008 104.2804 107.0771 Red. masses -- 45.1631 36.5148 43.1029 Frc consts -- 0.2194 0.2340 0.2912 IR Inten -- 0.5497 0.0415 6.4533 Atom AN X Y Z X Y Z X Y Z 1 13 0.06 -0.06 0.02 -0.06 0.36 -0.01 0.02 -0.01 -0.15 2 13 -0.01 -0.14 0.14 -0.01 -0.31 0.01 0.03 -0.05 -0.26 3 17 0.15 -0.47 0.10 -0.09 0.19 -0.04 0.00 -0.13 -0.33 4 17 0.08 -0.08 -0.48 0.46 0.22 0.07 -0.02 0.01 0.27 5 17 0.17 0.07 0.32 -0.28 0.16 -0.10 -0.02 0.01 0.38 6 35 -0.16 0.39 0.12 -0.04 -0.04 0.04 0.09 0.11 -0.40 7 35 0.08 -0.08 -0.18 0.23 -0.14 0.02 0.01 -0.07 0.14 8 17 -0.26 -0.08 0.09 -0.47 -0.20 -0.08 -0.21 0.07 0.56 7 8 9 A A A Frequencies -- 119.8353 146.4254 152.9808 Red. masses -- 41.4883 35.1183 36.9263 Frc consts -- 0.3510 0.4436 0.5092 IR Inten -- 9.1220 5.0028 8.3160 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 0.06 0.10 0.15 0.01 -0.40 0.05 -0.33 0.05 2 13 0.22 0.08 0.00 0.21 0.13 0.41 0.03 -0.13 -0.02 3 17 0.14 0.02 0.13 0.44 0.12 0.03 -0.18 0.63 -0.03 4 17 -0.40 0.20 -0.24 -0.10 0.10 0.27 -0.29 -0.27 0.04 5 17 -0.35 -0.36 -0.20 -0.06 -0.11 0.28 0.39 -0.07 -0.04 6 35 0.34 0.09 0.06 -0.22 -0.07 -0.06 -0.06 0.16 0.00 7 35 -0.03 -0.18 0.02 0.02 -0.11 -0.08 0.16 -0.11 0.03 8 17 -0.34 0.25 0.04 -0.09 0.19 -0.26 -0.22 -0.07 -0.04 10 11 12 A A A Frequencies -- 183.8027 206.5730 252.3314 Red. masses -- 36.0358 33.1536 39.8614 Frc consts -- 0.7173 0.8335 1.4954 IR Inten -- 0.4831 15.8659 11.0987 Atom AN X Y Z X Y Z X Y Z 1 13 -0.39 -0.06 0.23 -0.19 -0.08 -0.53 0.09 0.04 0.38 2 13 0.31 0.20 -0.03 -0.13 -0.05 0.65 -0.16 -0.22 0.05 3 17 -0.08 -0.05 0.48 -0.22 -0.02 0.13 0.38 0.15 0.47 4 17 0.14 -0.26 -0.04 0.02 -0.17 0.00 0.01 0.11 -0.02 5 17 -0.03 0.31 -0.07 -0.05 0.15 -0.02 0.08 -0.10 -0.01 6 35 -0.05 -0.04 -0.22 0.28 0.07 -0.07 0.02 0.00 -0.31 7 35 0.07 -0.17 0.00 -0.04 0.06 -0.01 -0.15 0.18 -0.03 8 17 -0.01 0.37 -0.03 -0.04 -0.16 -0.01 -0.13 -0.42 -0.02 13 14 15 A A A Frequencies -- 277.3918 373.0510 421.1353 Red. masses -- 34.6271 29.8151 30.5499 Frc consts -- 1.5698 2.4447 3.1923 IR Inten -- 59.8906 165.5546 289.7860 Atom AN X Y Z X Y Z X Y Z 1 13 -0.41 -0.10 -0.03 -0.05 0.02 0.62 0.16 0.05 0.10 2 13 -0.05 -0.07 -0.24 -0.15 0.07 0.57 0.87 -0.10 0.10 3 17 0.58 0.13 -0.19 0.05 -0.02 -0.47 -0.13 -0.02 -0.15 4 17 -0.08 -0.39 0.05 -0.02 -0.05 -0.05 -0.04 -0.14 -0.01 5 17 -0.24 0.31 0.01 -0.04 0.04 -0.05 -0.09 0.10 -0.02 6 35 0.10 0.03 0.15 0.01 -0.01 -0.11 -0.04 0.00 0.02 7 35 -0.04 0.04 0.00 0.04 -0.05 -0.02 -0.15 0.15 -0.01 8 17 -0.04 -0.10 0.00 0.03 0.08 -0.05 -0.10 -0.23 0.01 16 17 18 A A A Frequencies -- 488.6524 570.5502 608.8560 Red. masses -- 29.8590 29.3893 29.0890 Frc consts -- 4.2007 5.6367 6.3534 IR Inten -- 104.4176 116.7931 192.0872 Atom AN X Y Z X Y Z X Y Z 1 13 0.75 0.17 0.00 -0.02 -0.10 0.01 -0.20 0.83 -0.05 2 13 -0.25 0.06 -0.04 0.01 0.86 -0.05 -0.01 0.10 -0.01 3 17 -0.05 -0.01 0.11 0.00 -0.02 -0.01 0.00 -0.02 0.00 4 17 -0.13 -0.38 0.01 0.02 0.06 0.00 -0.09 -0.35 0.01 5 17 -0.28 0.28 -0.03 -0.02 0.02 0.00 0.24 -0.27 0.03 6 35 -0.01 -0.01 -0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 7 35 0.04 -0.04 0.00 0.06 -0.07 0.00 0.01 -0.01 0.00 8 17 0.02 0.02 0.00 -0.12 -0.47 0.03 -0.01 -0.05 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 35 and mass 78.91834 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 -- 3258.939816782.750807687.47158 X 0.99972 0.02317 0.00559 Y -0.02309 0.99963 -0.01417 Z -0.00592 0.01404 0.99988 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02658 0.01277 0.01127 Rotational constants (GHZ): 0.55378 0.26608 0.23476 Zero-point vibrational energy 25450.6 (Joules/Mol) 6.08283 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.24 78.70 113.69 130.64 150.04 (Kelvin) 154.06 172.42 210.67 220.10 264.45 297.21 363.05 399.10 536.74 605.92 703.06 820.89 876.01 Zero-point correction= 0.009694 (Hartree/Particle) Thermal correction to Energy= 0.022477 Thermal correction to Enthalpy= 0.023421 Thermal correction to Gibbs Free Energy= -0.034741 Sum of electronic and zero-point Energies= -571.425749 Sum of electronic and thermal Energies= -571.412966 Sum of electronic and thermal Enthalpies= -571.412022 Sum of electronic and thermal Free Energies= -571.470184 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.104 36.972 122.412 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.496 Vibrational 12.327 31.010 45.450 Vibration 1 0.593 1.986 6.895 Vibration 2 0.596 1.976 4.640 Vibration 3 0.600 1.963 3.915 Vibration 4 0.602 1.956 3.643 Vibration 5 0.605 1.946 3.373 Vibration 6 0.606 1.944 3.321 Vibration 7 0.609 1.933 3.103 Vibration 8 0.617 1.907 2.718 Vibration 9 0.619 1.899 2.635 Vibration 10 0.631 1.862 2.289 Vibration 11 0.641 1.831 2.074 Vibration 12 0.664 1.759 1.714 Vibration 13 0.678 1.715 1.550 Vibration 14 0.744 1.527 1.067 Vibration 15 0.784 1.424 0.888 Vibration 16 0.845 1.275 0.687 Vibration 17 0.927 1.095 0.503 Vibration 18 0.968 1.013 0.435 Q Log10(Q) Ln(Q) Total Bot 0.954600D+16 15.979822 36.794899 Total V=0 0.274511D+21 20.438560 47.061523 Vib (Bot) 0.789177D+01 0.897175 2.065821 Vib (Bot) 1 0.118092D+02 1.072219 2.468876 Vib (Bot) 2 0.377757D+01 0.577212 1.329081 Vib (Bot) 3 0.260675D+01 0.416099 0.958104 Vib (Bot) 4 0.226404D+01 0.354883 0.817149 Vib (Bot) 5 0.196637D+01 0.293666 0.676191 Vib (Bot) 6 0.191392D+01 0.281925 0.649155 Vib (Bot) 7 0.170539D+01 0.231823 0.533791 Vib (Bot) 8 0.138621D+01 0.141828 0.326571 Vib (Bot) 9 0.132430D+01 0.121988 0.280887 Vib (Bot) 10 0.109130D+01 0.037946 0.087374 Vib (Bot) 11 0.962793D+00 -0.016467 -0.037917 Vib (Bot) 12 0.772616D+00 -0.112036 -0.257973 Vib (Bot) 13 0.694056D+00 -0.158606 -0.365203 Vib (Bot) 14 0.487008D+00 -0.312464 -0.719474 Vib (Bot) 15 0.416581D+00 -0.380301 -0.875674 Vib (Bot) 16 0.339712D+00 -0.468890 -1.079659 Vib (Bot) 17 0.269603D+00 -0.569276 -1.310807 Vib (Bot) 18 0.243010D+00 -0.614376 -1.414652 Vib (V=0) 0.226941D+06 5.355913 12.332445 Vib (V=0) 1 0.123197D+02 1.090602 2.511203 Vib (V=0) 2 0.431052D+01 0.634529 1.461057 Vib (V=0) 3 0.315427D+01 0.498899 1.148757 Vib (V=0) 4 0.281859D+01 0.450032 1.036237 Vib (V=0) 5 0.252895D+01 0.402940 0.927803 Vib (V=0) 6 0.247816D+01 0.394129 0.907515 Vib (V=0) 7 0.227717D+01 0.357396 0.822934 Vib (V=0) 8 0.197362D+01 0.295264 0.679872 Vib (V=0) 9 0.191555D+01 0.282293 0.650004 Vib (V=0) 10 0.170039D+01 0.230550 0.530860 Vib (V=0) 11 0.158488D+01 0.199997 0.460511 Vib (V=0) 12 0.142029D+01 0.152377 0.350862 Vib (V=0) 13 0.135540D+01 0.132068 0.304098 Vib (V=0) 14 0.119798D+01 0.078450 0.180637 Vib (V=0) 15 0.115080D+01 0.061000 0.140457 Vib (V=0) 16 0.110449D+01 0.043160 0.099381 Vib (V=0) 17 0.106805D+01 0.028593 0.065838 Vib (V=0) 18 0.105593D+01 0.023634 0.054418 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.466637D+07 6.668979 15.355892 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000002106 -0.000013327 -0.000196499 2 13 -0.000012282 0.000024475 0.000170137 3 17 -0.000170796 -0.000046132 -0.000011268 4 17 0.000004335 0.000000901 0.000012156 5 17 0.000002068 -0.000005041 0.000015998 6 35 0.000174355 0.000036233 -0.000001886 7 35 0.000005056 0.000002943 0.000001306 8 17 -0.000004842 -0.000000052 0.000010056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196499 RMS 0.000074231 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 --- 0.00053 0.00488 0.01044 0.01545 0.01594 Eigenvalues --- 0.01902 0.02322 0.02823 0.03547 0.04925 Eigenvalues --- 0.06660 0.10470 0.12107 0.16418 0.23433 Eigenvalues --- 0.27867 0.37512 0.40876 Angle between quadratic step and forces= 53.94 degrees. Linear search not attempted -- first point. TrRot= -0.000019 -0.000016 0.000009 0.000002 -0.000059 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.78944 0.00000 0.00000 0.00023 0.00024 -3.78920 Y1 -0.44151 -0.00001 0.00000 -0.00039 -0.00042 -0.44193 Z1 -0.44478 -0.00020 0.00000 -0.00408 -0.00429 -0.44907 X2 2.46364 -0.00001 0.00000 -0.00016 -0.00017 2.46347 Y2 0.97999 0.00002 0.00000 0.00000 -0.00001 0.97998 Z2 -0.35955 0.00017 0.00000 0.00344 0.00359 -0.35596 X3 -0.59793 -0.00017 0.00000 -0.00134 -0.00116 -0.59909 Y3 0.12126 -0.00005 0.00000 -0.00366 -0.00368 0.11758 Z3 -3.40561 -0.00001 0.00000 -0.00051 -0.00054 -3.40615 X4 -4.89458 0.00000 0.00000 -0.00357 -0.00356 -4.89814 Y4 -4.26157 0.00000 0.00000 0.00086 0.00083 -4.26074 Z4 -0.37587 0.00001 0.00000 0.00155 0.00127 -0.37460 X5 -6.45735 0.00000 0.00000 0.00277 0.00278 -6.45457 Y5 2.49023 -0.00001 0.00000 0.00243 0.00239 2.49262 Z5 -0.76212 0.00002 0.00000 0.00113 0.00076 -0.76137 X6 -0.77258 0.00017 0.00000 0.00287 0.00267 -0.76991 Y6 0.44660 0.00004 0.00000 -0.00207 -0.00209 0.44451 Z6 3.02439 0.00000 0.00000 -0.00039 -0.00043 3.02396 X7 5.35826 0.00001 0.00000 0.00263 0.00263 5.36090 Y7 -2.18142 0.00000 0.00000 0.00231 0.00231 -2.17911 Z7 -0.22124 0.00000 0.00000 -0.00067 -0.00035 -0.22159 X8 3.52260 0.00000 0.00000 -0.00344 -0.00344 3.51915 Y8 4.81000 0.00000 0.00000 0.00066 0.00066 4.81066 Z8 -0.61251 0.00001 0.00000 -0.00023 -0.00002 -0.61252 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.004289 0.001800 NO RMS Displacement 0.002161 0.001200 NO Predicted change in Energy=-1.132666D-06 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||Isomer2 Optimisation||0,1|Al,-2.005284,-0.233639,-0.2353 67|Al,1.303702,0.518586,-0.190264|Cl,-0.316412,0.064167,-1.802171|Cl,- 2.590102,-2.255124,-0.198903|Cl,-3.417082,1.317773,-0.403299|Br,-0.408 832,0.236329,1.600436|Br,2.835471,-1.154358,-0.117075|Cl,1.864079,2.54 5344,-0.324124||Version=EM64W-G09RevD.01|State=1-A|HF=-571.4354425|RMS D=4.258e-009|RMSF=7.423e-005|ZeroPoint=0.0096936|Thermal=0.0224767|Dip ole=0.1341039,-0.0746547,0.2316159|DipoleDeriv=2.3157303,0.0802213,0.1 307141,0.1112654,1.8759796,0.0058839,0.1332738,0.0051769,1.446167,2.30 47457,-0.0093715,-0.0898305,0.0079049,1.8826526,-0.0483654,-0.0914321, -0.046524,1.3795702,-1.1378281,-0.1318935,-0.0179303,-0.1521325,-0.405 6881,-0.0185517,-0.0179669,-0.0117799,-0.7502596,-0.5262798,-0.1419985 ,-0.01978,-0.253443,-0.8713558,-0.0142213,-0.0204134,-0.0014679,-0.360 8385,-0.7497646,0.2142674,-0.0563354,0.3098936,-0.6529075,0.0434306,-0 .0623617,0.030217,-0.3658841,-1.0237497,-0.1273767,0.0170829,-0.146352 9,-0.3103832,-0.0275206,0.0191677,-0.0353943,-0.7070536,-0.6693696,0.2 386255,0.0117532,0.3322724,-0.598597,0.0034332,0.0062197,0.011795,-0.2 875339,-0.5134842,-0.1224739,0.0243259,-0.2094079,-0.9197005,0.0559114 ,0.033513,0.0479771,-0.3541675|Polar=113.2219363,-2.7257533,101.14902, 0.646643,-1.134915,73.9830517|PG=C01 [X(Al2Br2Cl4)]|NImag=0||0.1595025 8,-0.02347698,0.25485143,0.00529823,-0.00964438,0.07168335,-0.01787097 ,-0.00546700,0.00161200,0.14242780,-0.00515670,0.00461430,0.00193716,- 0.01298919,0.23660199,-0.00371480,0.00072545,0.03339590,0.00264949,-0. 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75242,-0.00132983,-0.00156563,-0.00024499,0.05796360,-0.07466518,0.003 16324,0.00177645,0.00118046,-0.00007791,0.00014487,0.00078949,0.000041 34,0.00038479,0.00007181,0.00006476,0.00226981,0.00084340,-0.00007123, -0.06510982,0.07902991,0.00037862,-0.00010533,-0.00391127,-0.00212841, 0.00266498,-0.00778575,-0.00533374,0.00131641,0.00084652,-0.00002151,0 .00002572,0.00049009,-0.00003137,0.00001152,0.00059049,0.00462428,-0.0 0127683,0.00071607,0.00276298,-0.00321344,0.00664509,0.00209746,0.0009 6991,-0.00000890,-0.01969006,-0.03627195,0.00226611,-0.00232733,-0.004 57905,-0.00137696,-0.00034770,-0.00061336,-0.00000915,-0.00055352,0.00 011853,-0.00005130,-0.00224353,-0.00404138,0.00213562,0.00156876,0.003 90014,-0.00025085,0.02149592,0.00302871,-0.00071002,-0.00008992,-0.034 98244,-0.14487735,0.00862396,-0.00397552,-0.00202200,-0.00046619,-0.00 059148,-0.00032948,-0.00000172,-0.00077665,0.00082947,-0.00010073,-0.0 0329439,-0.00154776,0.00109544,0.00007459,-0.00568426,0.00057698,0.040 51718,0.15434142,0.00015635,-0.00010070,-0.00442580,0.00250476,0.00939 874,-0.00933897,-0.00421049,-0.00369023,0.00137895,0.00001584,0.000070 98,0.00065920,0.00005209,-0.00006202,0.00057064,0.00416220,0.00368281, 0.00051112,0.00002383,0.00033824,0.00240876,-0.00270457,-0.00963782,0. 00823611||-0.00000211,0.00001333,0.00019650,0.00001228,-0.00002447,-0. 00017014,0.00017080,0.00004613,0.00001127,-0.00000434,-0.00000090,-0.0 0001216,-0.00000207,0.00000504,-0.00001600,-0.00017436,-0.00003623,0.0 0000189,-0.00000506,-0.00000294,-0.00000131,0.00000484,0.00000005,-0.0 0001006|||@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 03 13:35:45 2019.