Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5472. 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 10-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\yd3717\Desktop\hunt_comp_lab\chk.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; --------------- bridging Cl opt --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.62298 0. Al 0. -1.62298 0. Cl -1.83534 -2.63061 0. Cl 1.83534 2.63061 0. Cl 0. 0. 1.6271 Cl 0. 0. -1.6271 Br 1.97481 -2.75185 0. Br -1.97481 2.75185 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622980 0.000000 2 13 0 0.000000 -1.622980 0.000000 3 17 0 -1.835336 -2.630609 0.000000 4 17 0 1.835336 2.630609 0.000000 5 17 0 0.000000 0.000000 1.627099 6 17 0 0.000000 0.000000 -1.627099 7 35 0 1.974813 -2.751852 0.000000 8 35 0 -1.974813 2.751852 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245960 0.000000 3 Cl 4.632653 2.093747 0.000000 4 Cl 2.093747 4.632653 6.415158 0.000000 5 Cl 2.298155 2.298155 3.596667 3.596667 0.000000 6 Cl 2.298155 2.298155 3.596667 3.596667 3.254198 7 Br 4.799900 2.274695 3.812078 5.384268 3.757662 8 Br 2.274695 4.799900 5.384268 3.812078 3.757662 6 7 8 6 Cl 0.000000 7 Br 3.757662 0.000000 8 Br 3.757662 6.774238 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622980 0.000000 2 13 0 0.000000 -1.622980 0.000000 3 17 0 -1.835336 -2.630609 0.000000 4 17 0 1.835336 2.630609 0.000000 5 17 0 0.000000 0.000000 1.627099 6 17 0 0.000000 0.000000 -1.627099 7 35 0 1.974813 -2.751852 0.000000 8 35 0 -1.974813 2.751852 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237802 0.2263615 0.1891039 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 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 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 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 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 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9152760920 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=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 (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (BG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=37730512. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41628809 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=37662158. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 2.52D-14 6.67D-09 XBig12= 1.07D+02 4.40D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.52D-14 6.67D-09 XBig12= 1.06D+01 8.70D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 2.53D-01 1.40D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.73D-02 2.61D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 9.90D-05 1.89D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 2.78D-07 1.12D-04. 9 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 5.62D-10 5.43D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.60D-12 1.88D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 3.35D-15 9.01D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 104 with 15 vectors. Isotropic polarizability for W= 0.000000 104.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. 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107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 115 4PY 0.00000 0.00001 0.00001 0.00000 0.00003 116 4PZ 0.00001 0.00000 0.00000 0.00000 0.00002 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 123 4PY 0.00000 0.00001 0.00001 0.00000 0.00003 124 4PZ 0.00001 0.00000 0.00000 0.00000 0.00002 91 92 93 94 95 91 6 Cl 1S 2.16354 92 2S -0.16760 2.40803 93 2PX 0.00000 0.00000 2.12449 94 2PY 0.00000 0.00000 0.00000 2.10218 95 2PZ 0.00000 0.00000 0.00000 0.00000 2.10843 96 3S 0.00105 -0.16631 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 -0.11555 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 -0.09631 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10159 100 4S 0.00285 -0.08083 0.00000 0.00000 0.00000 101 4PX 0.00000 0.00000 -0.01662 0.00000 0.00000 102 4PY 0.00000 0.00000 0.00000 -0.01275 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01319 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 115 4PY 0.00000 0.00001 0.00001 0.00001 0.00000 116 4PZ 0.00000 0.00001 0.00000 0.00001 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 123 4PY 0.00000 0.00001 0.00001 0.00001 0.00000 124 4PZ 0.00000 0.00001 0.00000 0.00001 0.00000 96 97 98 99 100 96 3S 1.16553 97 3PX 0.00000 1.06273 98 3PY 0.00000 0.00000 0.91376 99 3PZ 0.00000 0.00000 0.00000 0.95009 100 4S 0.41754 0.00000 0.00000 0.00000 0.24638 101 4PX 0.00000 0.34164 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00000 0.23917 0.00000 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.26307 0.00000 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00001 110 2S 0.00000 -0.00004 -0.00004 0.00000 0.00008 111 3PX 0.00000 0.00000 -0.00001 0.00000 0.00009 112 3PY 0.00000 -0.00001 -0.00001 0.00000 -0.00023 113 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00015 114 4PX -0.00013 -0.00007 -0.00043 -0.00009 0.00072 115 4PY -0.00020 -0.00055 -0.00060 -0.00034 -0.00186 116 4PZ -0.00014 -0.00015 -0.00040 -0.00003 -0.00132 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00001 118 2S 0.00000 -0.00004 -0.00004 0.00000 0.00008 119 3PX 0.00000 0.00000 -0.00001 0.00000 0.00009 120 3PY 0.00000 -0.00001 -0.00001 0.00000 -0.00023 121 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00015 122 4PX -0.00013 -0.00007 -0.00043 -0.00009 0.00072 123 4PY -0.00020 -0.00055 -0.00060 -0.00034 -0.00186 124 4PZ -0.00014 -0.00015 -0.00040 -0.00003 -0.00132 101 102 103 104 105 101 4PX 0.28409 102 4PY 0.00000 0.16797 103 4PZ 0.00000 0.00000 0.19134 104 5D 0 0.00000 0.00000 0.00000 0.00160 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00106 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S -0.00002 0.00001 0.00000 0.00000 0.00000 110 2S -0.00038 0.00004 0.00004 0.00000 0.00000 111 3PX -0.00003 -0.00014 -0.00002 0.00000 0.00000 112 3PY -0.00036 -0.00053 -0.00029 0.00000 0.00000 113 3PZ -0.00005 -0.00038 -0.00004 0.00000 0.00000 114 4PX -0.00011 -0.00068 0.00004 0.00000 0.00000 115 4PY -0.00231 -0.00267 -0.00170 0.00000 0.00001 116 4PZ -0.00024 -0.00232 -0.00009 0.00001 0.00000 117 8 Br 1S -0.00002 0.00001 0.00000 0.00000 0.00000 118 2S -0.00038 0.00004 0.00004 0.00000 0.00000 119 3PX -0.00003 -0.00014 -0.00002 0.00000 0.00000 120 3PY -0.00036 -0.00053 -0.00029 0.00000 0.00000 121 3PZ -0.00005 -0.00038 -0.00004 0.00000 0.00000 122 4PX -0.00011 -0.00068 0.00004 0.00000 0.00000 123 4PY -0.00231 -0.00267 -0.00170 0.00000 0.00001 124 4PZ -0.00024 -0.00232 -0.00009 0.00001 0.00000 106 107 108 109 110 106 5D-1 0.00290 107 5D+2 0.00000 0.00037 108 5D-2 0.00000 0.00000 0.00026 109 7 Br 1S 0.00000 0.00000 0.00000 0.16371 110 2S 0.00000 0.00000 0.00000 0.31593 1.17565 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00001 0.00000 0.00000 0.00000 115 4PY 0.00001 0.00000 0.00003 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00002 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00001 0.00000 0.00000 0.00000 123 4PY 0.00001 0.00000 0.00003 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00002 0.00000 0.00000 111 112 113 114 115 111 3PX 0.49938 112 3PY 0.00000 0.55845 113 3PZ 0.00000 0.00000 0.57942 114 4PX 0.26225 0.00000 0.00000 0.30449 115 4PY 0.00000 0.32884 0.00000 0.00000 0.42325 116 4PZ 0.00000 0.00000 0.36698 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4PZ 0.50419 117 8 Br 1S 0.00000 0.16371 118 2S 0.00000 0.31593 1.17565 119 3PX 0.00000 0.00000 0.00000 0.49938 120 3PY 0.00000 0.00000 0.00000 0.00000 0.55845 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.26225 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.32884 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 3PZ 0.57942 122 4PX 0.00000 0.30449 123 4PY 0.00000 0.00000 0.42325 124 4PZ 0.36698 0.00000 0.00000 0.50419 Gross orbital populations: 1 1 1 Al 1S 1.99969 2 2S 1.99530 3 2PX 1.98840 4 2PY 1.98722 5 2PZ 1.98715 6 3S 0.83719 7 3PX 0.52311 8 3PY 0.42343 9 3PZ 0.33153 10 4S -0.06842 11 4PX 0.01136 12 4PY 0.08752 13 4PZ 0.06871 14 5D 0 0.04075 15 5D+1 0.04664 16 5D-1 0.07783 17 5D+2 0.08287 18 5D-2 0.08688 19 2 Al 1S 1.99969 20 2S 1.99530 21 2PX 1.98840 22 2PY 1.98722 23 2PZ 1.98715 24 3S 0.83719 25 3PX 0.52311 26 3PY 0.42343 27 3PZ 0.33153 28 4S -0.06842 29 4PX 0.01136 30 4PY 0.08752 31 4PZ 0.06871 32 5D 0 0.04075 33 5D+1 0.04664 34 5D-1 0.07783 35 5D+2 0.08287 36 5D-2 0.08688 37 3 Cl 1S 1.99965 38 2S 1.99704 39 2PX 1.99034 40 2PY 1.99116 41 2PZ 1.99163 42 3S 1.40947 43 3PX 1.15080 44 3PY 1.23358 45 3PZ 1.25879 46 4S 0.52488 47 4PX 0.43333 48 4PY 0.55669 49 4PZ 0.63511 50 5D 0 0.00176 51 5D+1 0.00158 52 5D-1 0.00057 53 5D+2 0.00306 54 5D-2 0.00444 55 4 Cl 1S 1.99965 56 2S 1.99704 57 2PX 1.99034 58 2PY 1.99116 59 2PZ 1.99163 60 3S 1.40947 61 3PX 1.15080 62 3PY 1.23358 63 3PZ 1.25879 64 4S 0.52488 65 4PX 0.43333 66 4PY 0.55669 67 4PZ 0.63511 68 5D 0 0.00176 69 5D+1 0.00158 70 5D-1 0.00057 71 5D+2 0.00306 72 5D-2 0.00444 73 5 Cl 1S 1.99964 74 2S 1.99720 75 2PX 1.99194 76 2PY 1.99001 77 2PZ 1.99077 78 3S 1.41453 79 3PX 1.30681 80 3PY 1.16860 81 3PZ 1.20451 82 4S 0.52860 83 4PX 0.62374 84 4PY 0.44902 85 4PZ 0.48002 86 5D 0 0.00321 87 5D+1 0.00168 88 5D-1 0.00714 89 5D+2 0.00099 90 5D-2 0.00073 91 6 Cl 1S 1.99964 92 2S 1.99720 93 2PX 1.99194 94 2PY 1.99001 95 2PZ 1.99077 96 3S 1.41453 97 3PX 1.30681 98 3PY 1.16860 99 3PZ 1.20451 100 4S 0.52860 101 4PX 0.62374 102 4PY 0.44902 103 4PZ 0.48002 104 5D 0 0.00321 105 5D+1 0.00168 106 5D-1 0.00714 107 5D+2 0.00099 108 5D-2 0.00073 109 7 Br 1S 0.48107 110 2S 1.47917 111 3PX 0.86276 112 3PY 0.93843 113 3PZ 0.96786 114 4PX 0.67931 115 4PY 0.82366 116 4PZ 0.91760 117 8 Br 1S 0.48107 118 2S 1.47917 119 3PX 0.86276 120 3PY 0.93843 121 3PZ 0.96786 122 4PX 0.67931 123 4PY 0.82366 124 4PZ 0.91760 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291027 -0.044108 -0.004644 0.419903 0.199158 0.199158 2 Al -0.044108 11.291027 0.419903 -0.004644 0.199158 0.199158 3 Cl -0.004644 0.419903 16.822936 -0.000003 -0.018489 -0.018489 4 Cl 0.419903 -0.004644 -0.000003 16.822936 -0.018489 -0.018489 5 Cl 0.199158 0.199158 -0.018489 -0.018489 16.883874 -0.050079 6 Cl 0.199158 0.199158 -0.018489 -0.018489 -0.050079 16.883874 7 Br -0.001690 0.448338 -0.017342 0.000002 -0.018003 -0.018003 8 Br 0.448338 -0.001690 0.000002 -0.017342 -0.018003 -0.018003 7 8 1 Al -0.001690 0.448338 2 Al 0.448338 -0.001690 3 Cl -0.017342 0.000002 4 Cl 0.000002 -0.017342 5 Cl -0.018003 -0.018003 6 Cl -0.018003 -0.018003 7 Br 6.756556 -0.000003 8 Br -0.000003 6.756556 Mulliken charges: 1 1 Al 0.492857 2 Al 0.492857 3 Cl -0.183875 4 Cl -0.183875 5 Cl -0.159127 6 Cl -0.159127 7 Br -0.149856 8 Br -0.149856 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492857 2 Al 0.492857 3 Cl -0.183875 4 Cl -0.183875 5 Cl -0.159127 6 Cl -0.159127 7 Br -0.149856 8 Br -0.149856 APT charges: 1 1 Al 1.822812 2 Al 1.822812 3 Cl -0.580813 4 Cl -0.580813 5 Cl -0.722466 6 Cl -0.722466 7 Br -0.519533 8 Br -0.519533 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822812 2 Al 1.822812 3 Cl -0.580813 4 Cl -0.580813 5 Cl -0.722466 6 Cl -0.722466 7 Br -0.519533 8 Br -0.519533 Electronic spatial extent (au): = 2637.4343 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.6706 YY= -116.8726 ZZ= -102.9070 XY= 0.5924 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1872 YY= -5.3892 ZZ= 8.5764 XY= 0.5924 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1362.4956 YYYY= -3096.4662 ZZZZ= -521.3075 XXXY= 130.7833 XXXZ= 0.0000 YYYX= 137.6783 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.7064 XXZZ= -322.2907 YYZZ= -572.5514 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 45.7164 N-N= 8.239152760920D+02 E-N=-7.231258020948D+03 KE= 2.329924414445D+03 Symmetry AG KE= 1.006872170614D+03 Symmetry BG KE= 1.577373287095D+02 Symmetry AU KE= 4.362808534193D+02 Symmetry BU KE= 7.290340617018D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -101.591826 137.057721 2 (AU)--O -101.591805 137.060765 3 (AG)--O -101.537243 137.060071 4 (BU)--O -101.537236 137.061019 5 (AG)--O -56.163479 79.221812 6 (BU)--O -56.163461 79.224136 7 (AG)--O -9.527556 21.697827 8 (AU)--O -9.527499 21.705345 9 (AG)--O -9.471009 21.704215 10 (BU)--O -9.470989 21.706702 11 (BU)--O -7.285529 20.529861 12 (BG)--O -7.285514 20.532899 13 (AU)--O -7.284646 20.537379 14 (AG)--O -7.284638 20.540017 15 (BU)--O -7.281219 20.542522 16 (BG)--O -7.281188 20.547699 17 (BU)--O -7.230626 20.535280 18 (AG)--O -7.230625 20.535497 19 (BG)--O -7.225964 20.546425 20 (AU)--O -7.225961 20.546830 21 (BU)--O -7.225750 20.544101 22 (AG)--O -7.225742 20.545562 23 (AG)--O -4.251317 10.834691 24 (BU)--O -4.251302 10.838072 25 (BG)--O -2.805306 9.814148 26 (AU)--O -2.805304 9.814077 27 (AG)--O -2.804514 9.805530 28 (BU)--O -2.804482 9.805808 29 (AG)--O -2.802806 9.804092 30 (BU)--O -2.802796 9.805584 31 (AG)--O -0.910667 2.878619 32 (AU)--O -0.887756 3.150237 33 (BU)--O -0.837302 3.022800 34 (AG)--O -0.835563 3.070299 35 (BU)--O -0.780296 0.524460 36 (AG)--O -0.779286 0.532350 37 (BU)--O -0.511249 1.854161 38 (AG)--O -0.508443 2.054030 39 (BG)--O -0.463934 2.082262 40 (BU)--O -0.433508 1.941676 41 (AG)--O -0.430000 1.976320 42 (AU)--O -0.412325 2.468932 43 (BU)--O -0.408953 2.056510 44 (BG)--O -0.401403 2.255274 45 (AG)--O -0.388592 1.284242 46 (BU)--O -0.371789 1.568366 47 (AU)--O -0.356659 2.125358 48 (AG)--O -0.352734 1.983222 49 (BU)--O -0.349337 2.055869 50 (BG)--O -0.348269 2.295423 51 (AU)--O -0.325826 0.731504 52 (BG)--O -0.320518 0.794535 53 (AG)--O -0.320351 0.849967 54 (BU)--O -0.318437 0.900103 55 (AG)--V -0.063868 1.935105 56 (BU)--V -0.047694 2.319018 57 (AU)--V -0.032097 1.323934 58 (BU)--V 0.014089 1.011457 59 (AG)--V 0.019816 1.489384 60 (BG)--V 0.028030 1.484293 61 (BU)--V 0.030384 1.265739 62 (AG)--V 0.050473 1.089924 63 (AG)--V 0.084325 1.049240 64 (BG)--V 0.115469 1.120864 65 (BU)--V 0.132437 1.262433 66 (AU)--V 0.146175 1.226910 67 (BU)--V 0.151842 1.472768 68 (AG)--V 0.169645 1.451763 69 (AG)--V 0.183243 1.456002 70 (BU)--V 0.196105 0.994658 71 (AG)--V 0.279046 1.480498 72 (BU)--V 0.329421 1.758279 73 (BG)--V 0.330189 2.238196 74 (AG)--V 0.332459 1.668280 75 (AU)--V 0.336754 1.487563 76 (AG)--V 0.351964 1.518517 77 (BU)--V 0.372615 1.271961 78 (BG)--V 0.374230 1.341148 79 (AU)--V 0.378318 2.008629 80 (AG)--V 0.412387 2.011298 81 (BU)--V 0.433660 1.718270 82 (BG)--V 0.441397 1.611833 83 (AU)--V 0.474221 2.240883 84 (BU)--V 0.478757 2.155397 85 (AG)--V 0.493644 2.500828 86 (AG)--V 0.525236 1.691207 87 (AU)--V 0.532626 2.206164 88 (BG)--V 0.533094 2.742022 89 (BU)--V 0.535853 1.853016 90 (BU)--V 0.543490 2.417511 91 (AU)--V 0.552040 2.535060 92 (BG)--V 0.553775 2.901079 93 (BG)--V 0.588515 1.640542 94 (AG)--V 0.617938 2.013833 95 (AU)--V 0.619349 2.106145 96 (BU)--V 0.634670 3.037058 97 (BU)--V 0.639531 2.263765 98 (AG)--V 0.645710 2.180396 99 (BU)--V 0.646805 1.888788 100 (AG)--V 0.670340 3.287353 101 (BU)--V 0.688692 2.780933 102 (AG)--V 0.743172 2.605803 103 (AU)--V 0.798383 2.667691 104 (BG)--V 0.805409 2.650474 105 (AU)--V 0.818538 2.694843 106 (AG)--V 0.844597 2.685824 107 (AG)--V 0.846816 2.638216 108 (BU)--V 0.848053 2.656914 109 (AU)--V 0.854963 2.642708 110 (BG)--V 0.856496 2.640590 111 (BU)--V 0.867369 2.667584 112 (AG)--V 0.898121 2.660169 113 (BG)--V 0.950947 2.669355 114 (AU)--V 0.954651 2.688970 115 (AG)--V 0.968923 2.734470 116 (BU)--V 0.979939 2.694722 117 (BU)--V 1.051589 3.076263 118 (AG)--V 1.065611 3.291788 119 (AU)--V 1.092002 2.864104 120 (BG)--V 1.144637 2.931078 121 (AG)--V 1.255224 3.174479 122 (BU)--V 1.258445 3.168122 123 (BU)--V 19.297902 4.376323 124 (AG)--V 19.409857 4.380307 Total kinetic energy from orbitals= 2.329924414445D+03 Exact polarizability: 118.829 -9.478 117.607 0.000 0.000 78.164 Approx polarizability: 171.692 -13.477 143.209 0.000 0.000 111.043 ******************************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: bridging Cl opt Storage needed: 46708 in NPA, 61958 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.60933 2 Al 1 S Cor( 2S) 1.99944 -4.77028 3 Al 1 S Val( 3S) 0.63384 -0.22835 4 Al 1 S Ryd( 4S) 0.00112 0.18501 5 Al 1 px Cor( 2p) 1.99996 -2.79910 6 Al 1 px Val( 3p) 0.35499 -0.00060 7 Al 1 px Ryd( 4p) 0.00947 0.22875 8 Al 1 py Cor( 2p) 1.99992 -2.80164 9 Al 1 py Val( 3p) 0.32232 -0.04333 10 Al 1 py Ryd( 4p) 0.00577 0.18240 11 Al 1 pz Cor( 2p) 1.99992 -2.80336 12 Al 1 pz Val( 3p) 0.29870 -0.06807 13 Al 1 pz Ryd( 4p) 0.00415 0.14224 14 Al 1 dxy Ryd( 3d) 0.01432 0.50973 15 Al 1 dxz Ryd( 3d) 0.00822 0.40553 16 Al 1 dyz Ryd( 3d) 0.01119 0.50173 17 Al 1 dx2y2 Ryd( 3d) 0.01518 0.46988 18 Al 1 dz2 Ryd( 3d) 0.00509 0.46660 19 Al 2 S Cor( 1S) 2.00000 -55.60933 20 Al 2 S Cor( 2S) 1.99944 -4.77028 21 Al 2 S Val( 3S) 0.63384 -0.22835 22 Al 2 S Ryd( 4S) 0.00112 0.18501 23 Al 2 px Cor( 2p) 1.99996 -2.79910 24 Al 2 px Val( 3p) 0.35499 -0.00060 25 Al 2 px Ryd( 4p) 0.00947 0.22875 26 Al 2 py Cor( 2p) 1.99992 -2.80164 27 Al 2 py Val( 3p) 0.32232 -0.04333 28 Al 2 py Ryd( 4p) 0.00577 0.18240 29 Al 2 pz Cor( 2p) 1.99992 -2.80336 30 Al 2 pz Val( 3p) 0.29870 -0.06807 31 Al 2 pz Ryd( 4p) 0.00415 0.14224 32 Al 2 dxy Ryd( 3d) 0.01432 0.50973 33 Al 2 dxz Ryd( 3d) 0.00822 0.40553 34 Al 2 dyz Ryd( 3d) 0.01119 0.50173 35 Al 2 dx2y2 Ryd( 3d) 0.01518 0.46988 36 Al 2 dz2 Ryd( 3d) 0.00509 0.46660 37 Cl 3 S Cor( 1S) 2.00000 -100.87469 38 Cl 3 S Cor( 2S) 1.99977 -9.78045 39 Cl 3 S Val( 3S) 1.88587 -1.09764 40 Cl 3 S Ryd( 4S) 0.00018 0.68552 41 Cl 3 px Cor( 2p) 1.99995 -7.22525 42 Cl 3 px Val( 3p) 1.78611 -0.36854 43 Cl 3 px Ryd( 4p) 0.00113 0.49296 44 Cl 3 py Cor( 2p) 1.99997 -7.22291 45 Cl 3 py Val( 3p) 1.88507 -0.34930 46 Cl 3 py Ryd( 4p) 0.00044 0.55282 47 Cl 3 pz Cor( 2p) 1.99999 -7.22209 48 Cl 3 pz Val( 3p) 1.92292 -0.34332 49 Cl 3 pz Ryd( 4p) 0.00035 0.50875 50 Cl 3 dxy Ryd( 3d) 0.00221 0.97743 51 Cl 3 dxz Ryd( 3d) 0.00098 0.87870 52 Cl 3 dyz Ryd( 3d) 0.00032 0.85917 53 Cl 3 dx2y2 Ryd( 3d) 0.00169 0.92643 54 Cl 3 dz2 Ryd( 3d) 0.00084 0.90599 55 Cl 4 S Cor( 1S) 2.00000 -100.87469 56 Cl 4 S Cor( 2S) 1.99977 -9.78045 57 Cl 4 S Val( 3S) 1.88587 -1.09764 58 Cl 4 S Ryd( 4S) 0.00018 0.68552 59 Cl 4 px Cor( 2p) 1.99995 -7.22525 60 Cl 4 px Val( 3p) 1.78611 -0.36854 61 Cl 4 px Ryd( 4p) 0.00113 0.49296 62 Cl 4 py Cor( 2p) 1.99997 -7.22291 63 Cl 4 py Val( 3p) 1.88507 -0.34930 64 Cl 4 py Ryd( 4p) 0.00044 0.55282 65 Cl 4 pz Cor( 2p) 1.99999 -7.22209 66 Cl 4 pz Val( 3p) 1.92292 -0.34332 67 Cl 4 pz Ryd( 4p) 0.00035 0.50875 68 Cl 4 dxy Ryd( 3d) 0.00221 0.97743 69 Cl 4 dxz Ryd( 3d) 0.00098 0.87870 70 Cl 4 dyz Ryd( 3d) 0.00032 0.85917 71 Cl 4 dx2y2 Ryd( 3d) 0.00169 0.92643 72 Cl 4 dz2 Ryd( 3d) 0.00084 0.90599 73 Cl 5 S Cor( 1S) 2.00000 -100.72225 74 Cl 5 S Cor( 2S) 1.99979 -10.05692 75 Cl 5 S Val( 3S) 1.86631 -1.13329 76 Cl 5 S Ryd( 4S) 0.00066 0.70259 77 Cl 5 px Cor( 2p) 1.99999 -7.27665 78 Cl 5 px Val( 3p) 1.95177 -0.39689 79 Cl 5 px Ryd( 4p) 0.00011 0.51186 80 Cl 5 py Cor( 2p) 1.99994 -7.28056 81 Cl 5 py Val( 3p) 1.76401 -0.41550 82 Cl 5 py Ryd( 4p) 0.00017 0.64059 83 Cl 5 pz Cor( 2p) 1.99997 -7.27989 84 Cl 5 pz Val( 3p) 1.84086 -0.42392 85 Cl 5 pz Ryd( 4p) 0.00024 0.52243 86 Cl 5 dxy Ryd( 3d) 0.00028 0.80967 87 Cl 5 dxz Ryd( 3d) 0.00120 0.80845 88 Cl 5 dyz Ryd( 3d) 0.00347 0.96156 89 Cl 5 dx2y2 Ryd( 3d) 0.00048 0.86050 90 Cl 5 dz2 Ryd( 3d) 0.00193 0.83362 91 Cl 6 S Cor( 1S) 2.00000 -100.72225 92 Cl 6 S Cor( 2S) 1.99979 -10.05692 93 Cl 6 S Val( 3S) 1.86631 -1.13329 94 Cl 6 S Ryd( 4S) 0.00066 0.70259 95 Cl 6 px Cor( 2p) 1.99999 -7.27665 96 Cl 6 px Val( 3p) 1.95177 -0.39689 97 Cl 6 px Ryd( 4p) 0.00011 0.51186 98 Cl 6 py Cor( 2p) 1.99994 -7.28056 99 Cl 6 py Val( 3p) 1.76401 -0.41550 100 Cl 6 py Ryd( 4p) 0.00017 0.64059 101 Cl 6 pz Cor( 2p) 1.99997 -7.27989 102 Cl 6 pz Val( 3p) 1.84086 -0.42392 103 Cl 6 pz Ryd( 4p) 0.00024 0.52243 104 Cl 6 dxy Ryd( 3d) 0.00028 0.80967 105 Cl 6 dxz Ryd( 3d) 0.00120 0.80845 106 Cl 6 dyz Ryd( 3d) 0.00347 0.96156 107 Cl 6 dx2y2 Ryd( 3d) 0.00048 0.86050 108 Cl 6 dz2 Ryd( 3d) 0.00193 0.83362 109 Br 7 S Val( 4S) 1.89092 -0.71012 110 Br 7 S Ryd( 5S) 0.00002 19.04889 111 Br 7 px Val( 4p) 1.72686 -0.32593 112 Br 7 px Ryd( 5p) 0.00086 0.56933 113 Br 7 py Val( 4p) 1.85875 -0.31547 114 Br 7 py Ryd( 5p) 0.00036 0.60700 115 Br 7 pz Val( 4p) 1.91943 -0.31194 116 Br 7 pz Ryd( 5p) 0.00023 0.55456 117 Br 8 S Val( 4S) 1.89092 -0.71012 118 Br 8 S Ryd( 5S) 0.00002 19.04889 119 Br 8 px Val( 4p) 1.72686 -0.32593 120 Br 8 px Ryd( 5p) 0.00086 0.56933 121 Br 8 py Val( 4p) 1.85875 -0.31547 122 Br 8 py Ryd( 5p) 0.00036 0.60700 123 Br 8 pz Val( 4p) 1.91943 -0.31194 124 Br 8 pz Ryd( 5p) 0.00023 0.55456 [ 56 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.31641 9.99924 1.60986 0.07450 11.68359 Al 2 1.31641 9.99924 1.60986 0.07450 11.68359 Cl 3 -0.48781 9.99968 7.47999 0.00814 17.48781 Cl 4 -0.48781 9.99968 7.47999 0.00814 17.48781 Cl 5 -0.43117 9.99969 7.42295 0.00853 17.43117 Cl 6 -0.43117 9.99969 7.42295 0.00853 17.43117 Br 7 -0.39743 28.00000 7.39596 0.00147 35.39743 Br 8 -0.39743 28.00000 7.39596 0.00147 35.39743 ======================================================================= * Total * 0.00000 115.99721 47.81750 0.18530 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99721 ( 99.9953% of 60) Valence 47.81750 ( 99.6198% of 48) Natural Minimal Basis 163.81470 ( 99.8870% of 164) Natural Rydberg Basis 0.18530 ( 0.1130% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Cl 3 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 4 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 5 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 6 [core]3S( 1.87)3p( 5.56)3d( 0.01) Br 7 [core]4S( 1.89)4p( 5.51) Br 8 [core]4S( 1.89)4p( 5.51) 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) 1.90 162.96708 1.03292 30 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 56.00000 Core 59.99719 ( 99.995% of 60) Valence Lewis 46.96989 ( 97.854% of 48) ================== ============================ Total Lewis 162.96708 ( 99.370% of 164) ----------------------------------------------------- Valence non-Lewis 0.84693 ( 0.516% of 164) Rydberg non-Lewis 0.18599 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.03292 ( 0.630% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97671) BD ( 1)Al 1 -Cl 4 ( 17.32%) 0.4162*Al 1 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0127 0.0000 -0.6979 -0.0448 0.0000 -0.4295 -0.0243 0.0000 0.0000 0.0000 -0.1174 0.0000 0.0000 -0.0873 0.0701 ( 82.68%) 0.9093*Cl 4 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 0.7349 -0.0235 0.0000 0.4092 -0.0096 0.0000 0.0000 0.0000 -0.0321 0.0000 0.0000 -0.0194 0.0212 2. (1.96824) BD ( 1)Al 1 -Cl 5 ( 12.06%) 0.3472*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 -0.0052 0.0015 0.0003 -0.5373 -0.0159 0.0002 0.6894 0.0461 0.0014 -0.0028 -0.1502 -0.0874 0.0446 ( 87.94%) 0.9378*Cl 5 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 -0.0055 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5214 0.0048 -0.0002 0.0002 -0.0310 -0.0102 0.0175 3. (1.96824) BD ( 1)Al 1 -Cl 6 ( 12.06%) 0.3472*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 -0.0052 0.0015 0.0003 -0.5373 -0.0159 -0.0002 -0.6894 -0.0461 0.0014 0.0028 0.1502 -0.0874 0.0446 ( 87.94%) 0.9378*Cl 6 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 -0.0055 0.0000 0.0000 0.7064 0.0006 0.0000 0.5214 -0.0048 -0.0002 -0.0002 0.0310 -0.0102 0.0175 4. (1.96928) BD ( 1)Al 1 -Br 8 ( 21.10%) 0.4594*Al 1 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5444 -0.0001 0.0000 -0.6930 -0.0516 0.0001 0.4408 0.0303 0.0000 0.0000 0.0000 -0.1188 0.0000 0.0000 0.0827 -0.0674 ( 78.90%) 0.8882*Br 8 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7641 0.0226 -0.4462 -0.0105 0.0000 0.0000 5. (1.97671) BD ( 1)Al 2 -Cl 3 ( 17.32%) 0.4162*Al 2 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5472 -0.0127 0.0000 -0.6979 -0.0448 0.0000 -0.4295 -0.0243 0.0000 0.0000 0.0000 0.1174 0.0000 0.0000 0.0873 -0.0701 ( 82.68%) 0.9093*Cl 3 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 0.7349 -0.0235 0.0000 0.4092 -0.0096 0.0000 0.0000 0.0000 0.0321 0.0000 0.0000 0.0194 -0.0212 6. (1.96824) BD ( 1)Al 2 -Cl 5 ( 12.06%) 0.3472*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 -0.0052 0.0015 0.0003 -0.5373 -0.0159 -0.0002 -0.6894 -0.0461 -0.0014 -0.0028 -0.1502 0.0874 -0.0446 ( 87.94%) 0.9378*Cl 5 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 -0.0055 0.0000 0.0000 0.7064 0.0006 0.0000 0.5214 -0.0048 0.0002 0.0002 -0.0310 0.0102 -0.0175 7. (1.96824) BD ( 1)Al 2 -Cl 6 ( 12.06%) 0.3472*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 -0.0052 0.0015 0.0003 -0.5373 -0.0159 0.0002 0.6894 0.0461 -0.0014 0.0028 0.1502 0.0874 -0.0446 ( 87.94%) 0.9378*Cl 6 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 -0.0055 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5214 0.0048 0.0002 -0.0002 0.0310 0.0102 -0.0175 8. (1.96928) BD ( 1)Al 2 -Br 7 ( 21.10%) 0.4594*Al 2 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5444 0.0001 0.0000 -0.6930 -0.0516 0.0001 0.4408 0.0303 0.0000 0.0000 0.0000 0.1188 0.0000 0.0000 -0.0827 0.0674 ( 78.90%) 0.8882*Br 7 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.7641 0.0226 -0.4462 -0.0105 0.0000 0.0000 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99943) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 11. (1.99996) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99992) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99991) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99943) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 16. (1.99996) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99992) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99991) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99977) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99995) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99997) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99999) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99977) CR ( 2)Cl 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99995) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99997) CR ( 4)Cl 4 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 28. (1.99999) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99979) CR ( 2)Cl 5 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99999) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99994) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99997) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99979) CR ( 2)Cl 6 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99999) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99994) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99997) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.98350) LP ( 1)Cl 3 s( 70.98%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 -0.0002 -0.4754 0.0076 -0.0001 -0.2527 0.0034 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 -0.0060 0.0066 40. (1.93151) LP ( 2)Cl 3 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0088 -0.0007 0.0000 0.4814 0.0052 0.0000 -0.8760 -0.0096 0.0000 0.0000 0.0000 -0.0125 0.0000 0.0000 0.0215 0.0004 41. (1.92439) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 0.0218 0.0122 0.0000 0.0000 42. (1.98350) LP ( 1)Cl 4 s( 70.98%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0002 0.4754 -0.0076 0.0001 0.2527 -0.0034 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 -0.0060 0.0066 43. (1.93151) LP ( 2)Cl 4 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0088 -0.0007 0.0000 -0.4814 -0.0052 0.0000 0.8760 0.0096 0.0000 0.0000 0.0000 -0.0125 0.0000 0.0000 0.0215 0.0004 44. (1.92439) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 -0.0218 -0.0122 0.0000 0.0000 45. (1.98242) LP ( 1)Cl 5 s( 54.47%)p 0.84( 45.50%)d 0.00( 0.03%) 0.0000 -0.0002 0.7380 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.6746 -0.0037 0.0000 0.0000 0.0000 -0.0004 -0.0171 46. (1.95288) LP ( 2)Cl 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0057 0.0000 0.0078 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0231 -0.0003 0.0000 0.0000 47. (1.98242) LP ( 1)Cl 6 s( 54.47%)p 0.84( 45.50%)d 0.00( 0.03%) 0.0000 -0.0002 0.7380 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.6746 0.0037 0.0000 0.0000 0.0000 -0.0004 -0.0171 48. (1.95288) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0057 0.0000 0.0078 0.0002 0.0000 0.0000 0.0000 0.0000 0.0231 0.0003 0.0000 0.0000 49. (1.97997) LP ( 1)Br 7 s( 78.30%)p 0.28( 21.70%) 0.8849 -0.0005 0.4137 0.0017 -0.2142 -0.0009 0.0000 0.0000 50. (1.92817) LP ( 2)Br 7 s( 0.04%)p99.99( 99.96%) 0.0209 0.0003 -0.4946 0.0043 -0.8688 0.0077 0.0000 0.0000 51. (1.91962) LP ( 3)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0099 52. (1.97997) LP ( 1)Br 8 s( 78.30%)p 0.28( 21.70%) 0.8849 -0.0005 -0.4137 -0.0017 0.2142 0.0009 0.0000 0.0000 53. (1.92817) LP ( 2)Br 8 s( 0.04%)p99.99( 99.96%) 0.0209 0.0003 0.4946 -0.0043 0.8688 -0.0077 0.0000 0.0000 54. (1.91962) LP ( 3)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0099 55. (0.02588) RY*( 1)Al 1 s( 0.14%)p99.99( 20.38%)d99.99( 79.49%) 0.0000 0.0000 0.0299 0.0217 0.0000 -0.0075 0.0368 0.0000 0.1987 -0.4036 0.0000 0.0000 0.0000 0.0492 0.0000 0.0000 -0.8418 0.2897 56. (0.02303) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.84%)d 4.04( 80.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2209 -0.3868 0.0000 0.0308 0.8948 0.0000 0.0000 57. (0.02014) RY*( 3)Al 1 s( 0.03%)p99.99( 36.65%)d99.99( 63.33%) 0.0000 0.0000 -0.0015 0.0158 0.0000 -0.1750 0.5794 0.0000 -0.0074 0.0096 0.0000 0.0000 0.0000 0.7932 0.0000 0.0000 0.0575 -0.0285 58. (0.00828) RY*( 4)Al 1 s( 0.00%)p 1.00( 1.20%)d82.58( 98.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.1094 0.0000 0.9939 0.0132 0.0000 0.0000 59. (0.00520) RY*( 5)Al 1 s( 1.94%)p33.50( 64.83%)d17.17( 33.24%) 0.0000 0.0000 0.0071 0.1389 0.0000 0.0395 0.7305 0.0000 -0.0049 -0.3363 0.0000 0.0000 0.0000 -0.5345 0.0000 0.0000 0.1957 0.0915 60. (0.00311) RY*( 6)Al 1 s( 4.61%)p10.42( 47.99%)d10.29( 47.41%) 0.0000 0.0000 0.0173 0.2139 0.0000 -0.0167 -0.3336 0.0000 0.0016 -0.6069 0.0000 0.0000 0.0000 0.2268 0.0000 0.0000 0.4558 0.4636 61. (0.00206) RY*( 7)Al 1 s( 0.00%)p 1.00( 83.48%)d 0.20( 16.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 0.9133 0.0000 -0.1057 0.3925 0.0000 0.0000 62. (0.00187) RY*( 8)Al 1 s( 8.16%)p 3.04( 24.79%)d 8.22( 67.05%) 0.0000 0.0000 -0.0222 0.2848 0.0000 -0.0032 -0.1155 0.0000 -0.0559 -0.4810 0.0000 0.0000 0.0000 0.0581 0.0000 0.0000 -0.0580 -0.8147 63. (0.00068) RY*( 9)Al 1 s( 85.26%)p 0.14( 12.36%)d 0.03( 2.38%) 0.0000 0.0000 -0.0038 0.9234 0.0000 0.0117 -0.0072 0.0000 0.0340 0.3496 0.0000 0.0000 0.0000 -0.0033 0.0000 0.0000 -0.0948 0.1216 64. (0.02588) RY*( 1)Al 2 s( 0.14%)p99.99( 20.38%)d99.99( 79.49%) 0.0000 0.0000 0.0299 0.0217 0.0000 0.0075 -0.0368 0.0000 -0.1987 0.4036 0.0000 0.0000 0.0000 0.0492 0.0000 0.0000 -0.8418 0.2897 65. (0.02303) RY*( 2)Al 2 s( 0.00%)p 1.00( 19.84%)d 4.04( 80.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2209 0.3868 0.0000 0.0308 0.8948 0.0000 0.0000 66. (0.02014) RY*( 3)Al 2 s( 0.03%)p99.99( 36.65%)d99.99( 63.33%) 0.0000 0.0000 -0.0015 0.0158 0.0000 0.1750 -0.5794 0.0000 0.0074 -0.0096 0.0000 0.0000 0.0000 0.7932 0.0000 0.0000 0.0575 -0.0285 67. (0.00828) RY*( 4)Al 2 s( 0.00%)p 1.00( 1.20%)d82.58( 98.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 -0.1094 0.0000 0.9939 0.0132 0.0000 0.0000 68. (0.00520) RY*( 5)Al 2 s( 1.94%)p33.50( 64.83%)d17.17( 33.24%) 0.0000 0.0000 0.0071 0.1389 0.0000 -0.0395 -0.7305 0.0000 0.0049 0.3363 0.0000 0.0000 0.0000 -0.5345 0.0000 0.0000 0.1957 0.0915 69. (0.00311) RY*( 6)Al 2 s( 4.61%)p10.42( 47.99%)d10.29( 47.41%) 0.0000 0.0000 0.0173 0.2139 0.0000 0.0167 0.3336 0.0000 -0.0016 0.6069 0.0000 0.0000 0.0000 0.2268 0.0000 0.0000 0.4558 0.4636 70. (0.00206) RY*( 7)Al 2 s( 0.00%)p 1.00( 83.48%)d 0.20( 16.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 0.9133 0.0000 0.1057 -0.3925 0.0000 0.0000 71. (0.00187) RY*( 8)Al 2 s( 8.16%)p 3.04( 24.79%)d 8.22( 67.05%) 0.0000 0.0000 -0.0222 0.2848 0.0000 0.0032 0.1155 0.0000 0.0559 0.4810 0.0000 0.0000 0.0000 0.0581 0.0000 0.0000 -0.0580 -0.8147 72. (0.00068) RY*( 9)Al 2 s( 85.26%)p 0.14( 12.36%)d 0.03( 2.38%) 0.0000 0.0000 -0.0038 0.9234 0.0000 -0.0117 0.0072 0.0000 -0.0340 -0.3496 0.0000 0.0000 0.0000 -0.0033 0.0000 0.0000 -0.0948 0.1216 73. (0.00027) RY*( 1)Cl 3 s( 60.51%)p 0.15( 9.14%)d 0.50( 30.35%) 0.0000 0.0000 0.0013 0.7779 0.0000 0.0129 0.1279 0.0000 -0.0108 0.2734 0.0000 0.0000 0.0000 0.3324 0.0000 0.0000 -0.4254 0.1098 74. (0.00015) RY*( 2)Cl 3 s( 7.94%)p 2.81( 22.28%)d 8.78( 69.78%) 0.0000 0.0000 -0.0082 0.2817 0.0000 -0.0290 -0.2302 0.0000 -0.0064 0.4110 0.0000 0.0000 0.0000 0.1540 0.0000 0.0000 0.7355 -0.3648 75. (0.00011) RY*( 3)Cl 3 s( 0.00%)p 1.00( 46.03%)d 1.17( 53.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6783 0.0000 -0.6506 -0.3413 0.0000 0.0000 76. (0.00012) RY*( 4)Cl 3 s( 1.17%)p50.45( 59.26%)d33.68( 39.56%) 0.0000 0.0000 0.0100 0.1079 0.0000 0.0265 0.7099 0.0000 0.0292 0.2952 0.0000 0.0000 0.0000 -0.5341 0.0000 0.0000 0.2421 0.2275 77. (0.00007) RY*( 5)Cl 3 s( 0.00%)p 1.00( 50.16%)d 0.99( 49.84%) 78. (0.00004) RY*( 6)Cl 3 s( 7.24%)p 9.93( 71.88%)d 2.88( 20.88%) 79. (0.00001) RY*( 7)Cl 3 s( 0.00%)p 1.00( 3.88%)d24.79( 96.12%) 80. (0.00001) RY*( 8)Cl 3 s( 19.45%)p 1.26( 24.48%)d 2.88( 56.07%) 81. (0.00001) RY*( 9)Cl 3 s( 3.70%)p 3.56( 13.20%)d22.44( 83.10%) 82. (0.00027) RY*( 1)Cl 4 s( 60.51%)p 0.15( 9.14%)d 0.50( 30.35%) 0.0000 0.0000 0.0013 0.7779 0.0000 -0.0129 -0.1279 0.0000 0.0108 -0.2734 0.0000 0.0000 0.0000 0.3324 0.0000 0.0000 -0.4254 0.1098 83. (0.00015) RY*( 2)Cl 4 s( 7.94%)p 2.81( 22.28%)d 8.78( 69.78%) 0.0000 0.0000 -0.0082 0.2817 0.0000 0.0290 0.2302 0.0000 0.0064 -0.4110 0.0000 0.0000 0.0000 0.1540 0.0000 0.0000 0.7355 -0.3648 84. (0.00011) RY*( 3)Cl 4 s( 0.00%)p 1.00( 46.03%)d 1.17( 53.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6783 0.0000 0.6506 0.3413 0.0000 0.0000 85. (0.00012) RY*( 4)Cl 4 s( 1.17%)p50.45( 59.26%)d33.68( 39.56%) 0.0000 0.0000 0.0100 0.1079 0.0000 -0.0265 -0.7099 0.0000 -0.0292 -0.2952 0.0000 0.0000 0.0000 -0.5341 0.0000 0.0000 0.2421 0.2275 86. (0.00007) RY*( 5)Cl 4 s( 0.00%)p 1.00( 50.16%)d 0.99( 49.84%) 87. (0.00004) RY*( 6)Cl 4 s( 7.24%)p 9.93( 71.88%)d 2.88( 20.88%) 88. (0.00001) RY*( 7)Cl 4 s( 0.00%)p 1.00( 3.88%)d24.79( 96.12%) 89. (0.00001) RY*( 8)Cl 4 s( 19.45%)p 1.26( 24.48%)d 2.88( 56.07%) 90. (0.00001) RY*( 9)Cl 4 s( 3.70%)p 3.56( 13.20%)d22.44( 83.10%) 91. (0.00039) RY*( 1)Cl 5 s( 0.34%)p26.73( 8.97%)d99.99( 90.69%) 0.0000 0.0000 -0.0006 0.0579 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.2987 -0.1197 0.0000 0.0000 -0.4448 -0.8335 92. (0.00035) RY*( 2)Cl 5 s( 67.54%)p 0.22( 14.77%)d 0.26( 17.69%) 0.0000 0.0000 0.0005 0.8218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0104 -0.3841 0.4014 0.0000 0.0000 0.0881 0.0898 93. (0.00026) RY*( 3)Cl 5 s( 0.00%)p 1.00( 9.53%)d 9.49( 90.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.0135 0.0000 0.0419 -0.3055 0.0000 0.0000 0.0000 0.0000 -0.0509 0.9498 0.0000 0.0000 94. (0.00026) RY*( 4)Cl 5 s( 10.73%)p 0.32( 3.40%)d 8.00( 85.87%) 0.0000 0.0000 0.0003 0.3276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 -0.1842 -0.9063 0.0000 0.0000 0.1021 0.1643 95. (0.00018) RY*( 5)Cl 5 s( 0.00%)p 1.00( 47.53%)d 1.10( 52.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0165 -0.0356 0.0000 -0.0076 -0.6882 0.0000 0.0000 0.0000 0.0000 0.7006 -0.1840 0.0000 0.0000 96. (0.00014) RY*( 6)Cl 5 s( 12.79%)p 2.90( 37.10%)d 3.92( 50.12%) 0.0000 0.0000 -0.0091 0.3575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0220 0.6087 -0.0393 0.0000 0.0000 -0.6843 0.1770 97. (0.00014) RY*( 7)Cl 5 s( 0.00%)p 1.00( 43.52%)d 1.30( 56.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 0.1093 0.0000 0.0103 0.6503 0.0000 0.0000 0.0000 0.0000 0.7093 0.2484 0.0000 0.0000 98. (0.00005) RY*( 8)Cl 5 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 99. (0.00002) RY*( 9)Cl 5 s( 8.60%)p 4.17( 35.89%)d 6.45( 55.51%) 100. (0.00039) RY*( 1)Cl 6 s( 0.34%)p26.73( 8.97%)d99.99( 90.69%) 0.0000 0.0000 -0.0006 0.0579 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 0.2987 -0.1197 0.0000 0.0000 -0.4448 -0.8335 101. (0.00035) RY*( 2)Cl 6 s( 67.54%)p 0.22( 14.77%)d 0.26( 17.69%) 0.0000 0.0000 0.0005 0.8218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 0.3841 0.4014 0.0000 0.0000 0.0881 0.0898 102. (0.00026) RY*( 3)Cl 6 s( 0.00%)p 1.00( 9.53%)d 9.49( 90.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0135 0.0000 -0.0419 0.3055 0.0000 0.0000 0.0000 0.0000 -0.0509 0.9498 0.0000 0.0000 103. (0.00026) RY*( 4)Cl 6 s( 10.73%)p 0.32( 3.40%)d 8.00( 85.87%) 0.0000 0.0000 0.0003 0.3276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0073 0.1842 -0.9063 0.0000 0.0000 0.1021 0.1643 104. (0.00018) RY*( 5)Cl 6 s( 0.00%)p 1.00( 47.53%)d 1.10( 52.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0165 0.0356 0.0000 0.0076 0.6882 0.0000 0.0000 0.0000 0.0000 0.7006 -0.1840 0.0000 0.0000 105. (0.00014) RY*( 6)Cl 6 s( 12.79%)p 2.90( 37.10%)d 3.92( 50.12%) 0.0000 0.0000 -0.0091 0.3575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0220 -0.6087 -0.0393 0.0000 0.0000 -0.6843 0.1770 106. (0.00014) RY*( 7)Cl 6 s( 0.00%)p 1.00( 43.52%)d 1.30( 56.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 0.1093 0.0000 0.0103 0.6503 0.0000 0.0000 0.0000 0.0000 -0.7093 -0.2484 0.0000 0.0000 107. (0.00005) RY*( 8)Cl 6 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 108. (0.00002) RY*( 9)Cl 6 s( 8.60%)p 4.17( 35.89%)d 6.45( 55.51%) 109. (0.00007) RY*( 1)Br 7 s( 13.32%)p 6.51( 86.68%) 110. (0.00005) RY*( 2)Br 7 s( 2.67%)p36.50( 97.33%) 111. (0.00004) RY*( 3)Br 7 s( 0.00%)p 1.00(100.00%) 112. (0.00001) RY*( 4)Br 7 s( 84.02%)p 0.19( 15.98%) 113. (0.00007) RY*( 1)Br 8 s( 13.32%)p 6.51( 86.68%) 114. (0.00005) RY*( 2)Br 8 s( 2.67%)p36.50( 97.33%) 115. (0.00004) RY*( 3)Br 8 s( 0.00%)p 1.00(100.00%) 116. (0.00001) RY*( 4)Br 8 s( 84.02%)p 0.19( 15.98%) 117. (0.07894) BD*( 1)Al 1 -Cl 4 ( 82.68%) 0.9093*Al 1 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0127 0.0000 -0.6979 -0.0448 0.0000 -0.4295 -0.0243 0.0000 0.0000 0.0000 -0.1174 0.0000 0.0000 -0.0873 0.0701 ( 17.32%) -0.4162*Cl 4 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 0.7349 -0.0235 0.0000 0.4092 -0.0096 0.0000 0.0000 0.0000 -0.0321 0.0000 0.0000 -0.0194 0.0212 118. (0.13486) BD*( 1)Al 1 -Cl 5 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 -0.0052 0.0015 0.0003 -0.5373 -0.0159 0.0002 0.6894 0.0461 0.0014 -0.0028 -0.1502 -0.0874 0.0446 ( 12.06%) -0.3472*Cl 5 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 -0.0055 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5214 0.0048 -0.0002 0.0002 -0.0310 -0.0102 0.0175 119. (0.13486) BD*( 1)Al 1 -Cl 6 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 -0.0052 0.0015 0.0003 -0.5373 -0.0159 -0.0002 -0.6894 -0.0461 0.0014 0.0028 0.1502 -0.0874 0.0446 ( 12.06%) -0.3472*Cl 6 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 -0.0055 0.0000 0.0000 0.7064 0.0006 0.0000 0.5214 -0.0048 -0.0002 -0.0002 0.0310 -0.0102 0.0175 120. (0.07480) BD*( 1)Al 1 -Br 8 ( 78.90%) 0.8882*Al 1 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5444 -0.0001 0.0000 -0.6930 -0.0516 0.0001 0.4408 0.0303 0.0000 0.0000 0.0000 -0.1188 0.0000 0.0000 0.0827 -0.0674 ( 21.10%) -0.4594*Br 8 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7641 0.0226 -0.4462 -0.0105 0.0000 0.0000 121. (0.07894) BD*( 1)Al 2 -Cl 3 ( 82.68%) 0.9093*Al 2 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5472 -0.0127 0.0000 -0.6979 -0.0448 0.0000 -0.4295 -0.0243 0.0000 0.0000 0.0000 0.1174 0.0000 0.0000 0.0873 -0.0701 ( 17.32%) -0.4162*Cl 3 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 0.7349 -0.0235 0.0000 0.4092 -0.0096 0.0000 0.0000 0.0000 0.0321 0.0000 0.0000 0.0194 -0.0212 122. (0.13486) BD*( 1)Al 2 -Cl 5 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 -0.0052 0.0015 0.0003 -0.5373 -0.0159 -0.0002 -0.6894 -0.0461 -0.0014 -0.0028 -0.1502 0.0874 -0.0446 ( 12.06%) -0.3472*Cl 5 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 -0.0055 0.0000 0.0000 0.7064 0.0006 0.0000 0.5214 -0.0048 0.0002 0.0002 -0.0310 0.0102 -0.0175 123. (0.13486) BD*( 1)Al 2 -Cl 6 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 -0.0052 0.0015 0.0003 -0.5373 -0.0159 0.0002 0.6894 0.0461 -0.0014 0.0028 0.1502 0.0874 -0.0446 ( 12.06%) -0.3472*Cl 6 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 -0.0055 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5214 0.0048 0.0002 -0.0002 0.0310 0.0102 -0.0175 124. (0.07480) BD*( 1)Al 2 -Br 7 ( 78.90%) 0.8882*Al 2 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5444 0.0001 0.0000 -0.6930 -0.0516 0.0001 0.4408 0.0303 0.0000 0.0000 0.0000 0.1188 0.0000 0.0000 -0.0827 0.0674 ( 21.10%) -0.4594*Br 7 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.7641 0.0226 -0.4462 -0.0105 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 4 90.0 28.8 90.0 31.4 2.7 -- -- -- 2. BD ( 1)Al 1 -Cl 5 44.9 270.0 36.9 269.6 8.0 126.2 90.5 8.9 3. BD ( 1)Al 1 -Cl 6 135.1 270.0 143.1 269.6 8.0 53.8 90.5 8.9 4. BD ( 1)Al 1 -Br 8 90.0 150.2 90.0 147.7 2.6 -- -- -- 5. BD ( 1)Al 2 -Cl 3 90.0 208.8 90.0 211.4 2.7 -- -- -- 6. BD ( 1)Al 2 -Cl 5 44.9 90.0 36.9 89.6 8.0 126.2 270.5 8.9 7. BD ( 1)Al 2 -Cl 6 135.1 90.0 143.1 89.6 8.0 53.8 270.5 8.9 8. BD ( 1)Al 2 -Br 7 90.0 330.2 90.0 327.7 2.6 -- -- -- 39. LP ( 1)Cl 3 -- -- 90.0 208.1 -- -- -- -- 40. LP ( 2)Cl 3 -- -- 90.0 298.8 -- -- -- -- 41. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 42. LP ( 1)Cl 4 -- -- 90.0 28.1 -- -- -- -- 43. LP ( 2)Cl 4 -- -- 90.0 118.8 -- -- -- -- 44. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 45. LP ( 1)Cl 5 -- -- 0.0 0.0 -- -- -- -- 46. LP ( 2)Cl 5 -- -- 90.0 0.5 -- -- -- -- 47. LP ( 1)Cl 6 -- -- 180.0 0.0 -- -- -- -- 48. LP ( 2)Cl 6 -- -- 90.0 0.5 -- -- -- -- 50. LP ( 2)Br 7 -- -- 90.0 240.3 -- -- -- -- 51. LP ( 3)Br 7 -- -- 0.0 0.0 -- -- -- -- 53. LP ( 2)Br 8 -- -- 90.0 60.3 -- -- -- -- 54. LP ( 3)Br 8 -- -- 0.0 0.0 -- -- -- -- 118. BD*( 1)Al 1 -Cl 5 44.9 270.0 36.9 269.6 8.0 126.2 90.5 8.9 119. BD*( 1)Al 1 -Cl 6 135.1 270.0 143.1 269.6 8.0 53.8 90.5 8.9 122. BD*( 1)Al 2 -Cl 5 44.9 90.0 36.9 89.6 8.0 126.2 270.5 8.9 123. BD*( 1)Al 2 -Cl 6 135.1 90.0 143.1 89.6 8.0 53.8 270.5 8.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 4 / 57. RY*( 3)Al 1 0.90 1.10 0.028 1. BD ( 1)Al 1 -Cl 4 /118. BD*( 1)Al 1 -Cl 5 1.74 0.75 0.033 1. BD ( 1)Al 1 -Cl 4 /119. BD*( 1)Al 1 -Cl 6 1.74 0.75 0.033 1. BD ( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Br 8 0.92 0.84 0.025 2. BD ( 1)Al 1 -Cl 5 / 56. RY*( 2)Al 1 0.54 1.06 0.021 2. BD ( 1)Al 1 -Cl 5 / 70. RY*( 7)Al 2 0.53 0.88 0.019 2. BD ( 1)Al 1 -Cl 5 /117. BD*( 1)Al 1 -Cl 4 1.13 0.78 0.027 2. BD ( 1)Al 1 -Cl 5 /119. BD*( 1)Al 1 -Cl 6 2.87 0.70 0.041 2. BD ( 1)Al 1 -Cl 5 /120. BD*( 1)Al 1 -Br 8 1.23 0.79 0.028 2. BD ( 1)Al 1 -Cl 5 /121. BD*( 1)Al 2 -Cl 3 0.51 0.78 0.018 2. BD ( 1)Al 1 -Cl 5 /122. BD*( 1)Al 2 -Cl 5 0.89 0.70 0.023 2. BD ( 1)Al 1 -Cl 5 /123. BD*( 1)Al 2 -Cl 6 2.32 0.70 0.037 2. BD ( 1)Al 1 -Cl 5 /124. BD*( 1)Al 2 -Br 7 0.81 0.79 0.023 3. BD ( 1)Al 1 -Cl 6 / 56. RY*( 2)Al 1 0.54 1.06 0.021 3. BD ( 1)Al 1 -Cl 6 / 70. RY*( 7)Al 2 0.53 0.88 0.019 3. BD ( 1)Al 1 -Cl 6 /117. BD*( 1)Al 1 -Cl 4 1.13 0.78 0.027 3. BD ( 1)Al 1 -Cl 6 /118. BD*( 1)Al 1 -Cl 5 2.87 0.70 0.041 3. BD ( 1)Al 1 -Cl 6 /120. BD*( 1)Al 1 -Br 8 1.23 0.79 0.028 3. BD ( 1)Al 1 -Cl 6 /121. BD*( 1)Al 2 -Cl 3 0.51 0.78 0.018 3. BD ( 1)Al 1 -Cl 6 /122. BD*( 1)Al 2 -Cl 5 2.32 0.70 0.037 3. BD ( 1)Al 1 -Cl 6 /123. BD*( 1)Al 2 -Cl 6 0.89 0.70 0.023 3. BD ( 1)Al 1 -Cl 6 /124. BD*( 1)Al 2 -Br 7 0.81 0.79 0.023 4. BD ( 1)Al 1 -Br 8 /117. BD*( 1)Al 1 -Cl 4 1.85 0.66 0.032 4. BD ( 1)Al 1 -Br 8 /118. BD*( 1)Al 1 -Cl 5 2.72 0.58 0.036 4. BD ( 1)Al 1 -Br 8 /119. BD*( 1)Al 1 -Cl 6 2.72 0.58 0.036 5. BD ( 1)Al 2 -Cl 3 / 66. RY*( 3)Al 2 0.90 1.10 0.028 5. BD ( 1)Al 2 -Cl 3 /122. BD*( 1)Al 2 -Cl 5 1.74 0.75 0.033 5. BD ( 1)Al 2 -Cl 3 /123. BD*( 1)Al 2 -Cl 6 1.74 0.75 0.033 5. BD ( 1)Al 2 -Cl 3 /124. BD*( 1)Al 2 -Br 7 0.92 0.84 0.025 6. BD ( 1)Al 2 -Cl 5 / 61. RY*( 7)Al 1 0.53 0.88 0.019 6. BD ( 1)Al 2 -Cl 5 / 65. RY*( 2)Al 2 0.54 1.06 0.021 6. BD ( 1)Al 2 -Cl 5 /117. BD*( 1)Al 1 -Cl 4 0.51 0.78 0.018 6. BD ( 1)Al 2 -Cl 5 /118. BD*( 1)Al 1 -Cl 5 0.89 0.70 0.023 6. BD ( 1)Al 2 -Cl 5 /119. BD*( 1)Al 1 -Cl 6 2.32 0.70 0.037 6. BD ( 1)Al 2 -Cl 5 /120. BD*( 1)Al 1 -Br 8 0.81 0.79 0.023 6. BD ( 1)Al 2 -Cl 5 /121. BD*( 1)Al 2 -Cl 3 1.13 0.78 0.027 6. BD ( 1)Al 2 -Cl 5 /123. BD*( 1)Al 2 -Cl 6 2.87 0.70 0.041 6. BD ( 1)Al 2 -Cl 5 /124. BD*( 1)Al 2 -Br 7 1.23 0.79 0.028 7. BD ( 1)Al 2 -Cl 6 / 61. RY*( 7)Al 1 0.53 0.88 0.019 7. BD ( 1)Al 2 -Cl 6 / 65. RY*( 2)Al 2 0.54 1.06 0.021 7. BD ( 1)Al 2 -Cl 6 /117. BD*( 1)Al 1 -Cl 4 0.51 0.78 0.018 7. BD ( 1)Al 2 -Cl 6 /118. BD*( 1)Al 1 -Cl 5 2.32 0.70 0.037 7. BD ( 1)Al 2 -Cl 6 /119. BD*( 1)Al 1 -Cl 6 0.89 0.70 0.023 7. BD ( 1)Al 2 -Cl 6 /120. BD*( 1)Al 1 -Br 8 0.81 0.79 0.023 7. BD ( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Cl 3 1.13 0.78 0.027 7. BD ( 1)Al 2 -Cl 6 /122. BD*( 1)Al 2 -Cl 5 2.87 0.70 0.041 7. BD ( 1)Al 2 -Cl 6 /124. BD*( 1)Al 2 -Br 7 1.23 0.79 0.028 8. BD ( 1)Al 2 -Br 7 /121. BD*( 1)Al 2 -Cl 3 1.85 0.66 0.032 8. BD ( 1)Al 2 -Br 7 /122. BD*( 1)Al 2 -Cl 5 2.72 0.58 0.036 8. BD ( 1)Al 2 -Br 7 /123. BD*( 1)Al 2 -Cl 6 2.72 0.58 0.036 10. CR ( 2)Al 1 /122. BD*( 1)Al 2 -Cl 5 0.94 4.80 0.062 10. CR ( 2)Al 1 /123. BD*( 1)Al 2 -Cl 6 0.94 4.80 0.062 15. CR ( 2)Al 2 /118. BD*( 1)Al 1 -Cl 5 0.94 4.80 0.062 15. CR ( 2)Al 2 /119. BD*( 1)Al 1 -Cl 6 0.94 4.80 0.062 20. CR ( 2)Cl 3 / 64. RY*( 1)Al 2 0.54 10.17 0.066 20. CR ( 2)Cl 3 / 66. RY*( 3)Al 2 2.00 10.16 0.128 20. CR ( 2)Cl 3 / 69. RY*( 6)Al 2 0.66 10.07 0.073 25. CR ( 2)Cl 4 / 55. RY*( 1)Al 1 0.54 10.17 0.066 25. CR ( 2)Cl 4 / 57. RY*( 3)Al 1 2.00 10.16 0.128 25. CR ( 2)Cl 4 / 60. RY*( 6)Al 1 0.66 10.07 0.073 30. CR ( 2)Cl 5 / 55. RY*( 1)Al 1 0.51 10.44 0.065 30. CR ( 2)Cl 5 / 56. RY*( 2)Al 1 0.73 10.45 0.079 30. CR ( 2)Cl 5 / 64. RY*( 1)Al 2 0.51 10.44 0.065 30. CR ( 2)Cl 5 / 65. RY*( 2)Al 2 0.73 10.45 0.079 35. CR ( 2)Cl 6 / 55. RY*( 1)Al 1 0.51 10.44 0.065 35. CR ( 2)Cl 6 / 56. RY*( 2)Al 1 0.73 10.45 0.079 35. CR ( 2)Cl 6 / 64. RY*( 1)Al 2 0.51 10.44 0.065 35. CR ( 2)Cl 6 / 65. RY*( 2)Al 2 0.73 10.45 0.079 39. LP ( 1)Cl 3 / 64. RY*( 1)Al 2 0.60 1.28 0.025 39. LP ( 1)Cl 3 / 66. RY*( 3)Al 2 2.50 1.26 0.050 39. LP ( 1)Cl 3 / 69. RY*( 6)Al 2 0.92 1.17 0.029 39. LP ( 1)Cl 3 /124. BD*( 1)Al 2 -Br 7 1.22 1.00 0.032 40. LP ( 2)Cl 3 / 64. RY*( 1)Al 2 2.50 0.73 0.038 40. LP ( 2)Cl 3 / 66. RY*( 3)Al 2 0.71 0.72 0.020 40. LP ( 2)Cl 3 /109. RY*( 1)Br 7 0.65 4.04 0.047 40. LP ( 2)Cl 3 /112. RY*( 4)Br 7 0.82 16.06 0.104 40. LP ( 2)Cl 3 /122. BD*( 1)Al 2 -Cl 5 3.14 0.37 0.031 40. LP ( 2)Cl 3 /123. BD*( 1)Al 2 -Cl 6 3.14 0.37 0.031 40. LP ( 2)Cl 3 /124. BD*( 1)Al 2 -Br 7 7.37 0.45 0.052 41. LP ( 3)Cl 3 / 65. RY*( 2)Al 2 1.30 0.73 0.028 41. LP ( 3)Cl 3 / 67. RY*( 4)Al 2 1.92 0.75 0.034 41. LP ( 3)Cl 3 /122. BD*( 1)Al 2 -Cl 5 6.24 0.37 0.044 41. LP ( 3)Cl 3 /123. BD*( 1)Al 2 -Cl 6 6.24 0.37 0.044 42. LP ( 1)Cl 4 / 55. RY*( 1)Al 1 0.60 1.28 0.025 42. LP ( 1)Cl 4 / 57. RY*( 3)Al 1 2.50 1.26 0.050 42. LP ( 1)Cl 4 / 60. RY*( 6)Al 1 0.92 1.17 0.029 42. LP ( 1)Cl 4 /120. BD*( 1)Al 1 -Br 8 1.22 1.00 0.032 43. LP ( 2)Cl 4 / 55. RY*( 1)Al 1 2.50 0.73 0.038 43. LP ( 2)Cl 4 / 57. RY*( 3)Al 1 0.71 0.72 0.020 43. LP ( 2)Cl 4 /113. RY*( 1)Br 8 0.65 4.04 0.047 43. LP ( 2)Cl 4 /116. RY*( 4)Br 8 0.82 16.06 0.104 43. LP ( 2)Cl 4 /118. BD*( 1)Al 1 -Cl 5 3.14 0.37 0.031 43. LP ( 2)Cl 4 /119. BD*( 1)Al 1 -Cl 6 3.14 0.37 0.031 43. LP ( 2)Cl 4 /120. BD*( 1)Al 1 -Br 8 7.37 0.45 0.052 44. LP ( 3)Cl 4 / 56. RY*( 2)Al 1 1.30 0.73 0.028 44. LP ( 3)Cl 4 / 58. RY*( 4)Al 1 1.92 0.75 0.034 44. LP ( 3)Cl 4 /118. BD*( 1)Al 1 -Cl 5 6.24 0.37 0.044 44. LP ( 3)Cl 4 /119. BD*( 1)Al 1 -Cl 6 6.24 0.37 0.044 45. LP ( 1)Cl 5 / 55. RY*( 1)Al 1 0.54 1.19 0.023 45. LP ( 1)Cl 5 / 56. RY*( 2)Al 1 1.00 1.20 0.031 45. LP ( 1)Cl 5 / 64. RY*( 1)Al 2 0.54 1.19 0.023 45. LP ( 1)Cl 5 / 65. RY*( 2)Al 2 1.00 1.20 0.031 46. LP ( 2)Cl 5 /117. BD*( 1)Al 1 -Cl 4 2.94 0.51 0.035 46. LP ( 2)Cl 5 /120. BD*( 1)Al 1 -Br 8 3.14 0.51 0.036 46. LP ( 2)Cl 5 /121. BD*( 1)Al 2 -Cl 3 2.94 0.51 0.035 46. LP ( 2)Cl 5 /124. BD*( 1)Al 2 -Br 7 3.14 0.51 0.036 47. LP ( 1)Cl 6 / 55. RY*( 1)Al 1 0.54 1.19 0.023 47. LP ( 1)Cl 6 / 56. RY*( 2)Al 1 1.00 1.20 0.031 47. LP ( 1)Cl 6 / 64. RY*( 1)Al 2 0.54 1.19 0.023 47. LP ( 1)Cl 6 / 65. RY*( 2)Al 2 1.00 1.20 0.031 48. LP ( 2)Cl 6 /117. BD*( 1)Al 1 -Cl 4 2.94 0.51 0.035 48. LP ( 2)Cl 6 /120. BD*( 1)Al 1 -Br 8 3.14 0.51 0.036 48. LP ( 2)Cl 6 /121. BD*( 1)Al 2 -Cl 3 2.94 0.51 0.035 48. LP ( 2)Cl 6 /124. BD*( 1)Al 2 -Br 7 3.14 0.51 0.036 49. LP ( 1)Br 7 / 64. RY*( 1)Al 2 0.59 1.01 0.022 49. LP ( 1)Br 7 / 66. RY*( 3)Al 2 1.42 1.00 0.034 49. LP ( 1)Br 7 / 68. RY*( 5)Al 2 1.51 0.97 0.034 49. LP ( 1)Br 7 /109. RY*( 1)Br 7 0.66 4.33 0.048 49. LP ( 1)Br 7 /112. RY*( 4)Br 7 0.86 16.35 0.106 49. LP ( 1)Br 7 /121. BD*( 1)Al 2 -Cl 3 0.90 0.73 0.023 50. LP ( 2)Br 7 / 64. RY*( 1)Al 2 1.56 0.70 0.030 50. LP ( 2)Br 7 / 69. RY*( 6)Al 2 0.57 0.59 0.017 50. LP ( 2)Br 7 /121. BD*( 1)Al 2 -Cl 3 6.03 0.42 0.045 50. LP ( 2)Br 7 /122. BD*( 1)Al 2 -Cl 5 2.81 0.34 0.028 50. LP ( 2)Br 7 /123. BD*( 1)Al 2 -Cl 6 2.81 0.34 0.028 51. LP ( 3)Br 7 / 65. RY*( 2)Al 2 0.97 0.70 0.024 51. LP ( 3)Br 7 / 67. RY*( 4)Al 2 1.25 0.71 0.027 51. LP ( 3)Br 7 /122. BD*( 1)Al 2 -Cl 5 5.96 0.34 0.041 51. LP ( 3)Br 7 /123. BD*( 1)Al 2 -Cl 6 5.96 0.34 0.041 52. LP ( 1)Br 8 / 55. RY*( 1)Al 1 0.59 1.01 0.022 52. LP ( 1)Br 8 / 57. RY*( 3)Al 1 1.42 1.00 0.034 52. LP ( 1)Br 8 / 59. RY*( 5)Al 1 1.51 0.97 0.034 52. LP ( 1)Br 8 /113. RY*( 1)Br 8 0.66 4.33 0.048 52. LP ( 1)Br 8 /116. RY*( 4)Br 8 0.86 16.35 0.106 52. LP ( 1)Br 8 /117. BD*( 1)Al 1 -Cl 4 0.90 0.73 0.023 53. LP ( 2)Br 8 / 55. RY*( 1)Al 1 1.56 0.70 0.030 53. LP ( 2)Br 8 / 60. RY*( 6)Al 1 0.57 0.59 0.017 53. LP ( 2)Br 8 /117. BD*( 1)Al 1 -Cl 4 6.03 0.42 0.045 53. LP ( 2)Br 8 /118. BD*( 1)Al 1 -Cl 5 2.81 0.34 0.028 53. LP ( 2)Br 8 /119. BD*( 1)Al 1 -Cl 6 2.81 0.34 0.028 54. LP ( 3)Br 8 / 56. RY*( 2)Al 1 0.97 0.70 0.024 54. LP ( 3)Br 8 / 58. RY*( 4)Al 1 1.25 0.71 0.027 54. LP ( 3)Br 8 /118. BD*( 1)Al 1 -Cl 5 5.96 0.34 0.041 54. LP ( 3)Br 8 /119. BD*( 1)Al 1 -Cl 6 5.96 0.34 0.041 118. BD*( 1)Al 1 -Cl 5 / 55. RY*( 1)Al 1 1.28 0.36 0.068 118. BD*( 1)Al 1 -Cl 5 / 56. RY*( 2)Al 1 3.19 0.37 0.108 118. BD*( 1)Al 1 -Cl 5 / 93. RY*( 3)Cl 5 0.65 1.01 0.088 118. BD*( 1)Al 1 -Cl 5 /117. BD*( 1)Al 1 -Cl 4 1.84 0.08 0.034 118. BD*( 1)Al 1 -Cl 5 /120. BD*( 1)Al 1 -Br 8 2.79 0.09 0.043 119. BD*( 1)Al 1 -Cl 6 / 55. RY*( 1)Al 1 1.28 0.36 0.068 119. BD*( 1)Al 1 -Cl 6 / 56. RY*( 2)Al 1 3.19 0.37 0.108 119. BD*( 1)Al 1 -Cl 6 /102. RY*( 3)Cl 6 0.65 1.01 0.088 119. BD*( 1)Al 1 -Cl 6 /117. BD*( 1)Al 1 -Cl 4 1.84 0.08 0.034 119. BD*( 1)Al 1 -Cl 6 /120. BD*( 1)Al 1 -Br 8 2.79 0.09 0.043 122. BD*( 1)Al 2 -Cl 5 / 64. RY*( 1)Al 2 1.28 0.36 0.068 122. BD*( 1)Al 2 -Cl 5 / 65. RY*( 2)Al 2 3.19 0.37 0.108 122. BD*( 1)Al 2 -Cl 5 / 93. RY*( 3)Cl 5 0.65 1.01 0.088 122. BD*( 1)Al 2 -Cl 5 /121. BD*( 1)Al 2 -Cl 3 1.84 0.08 0.034 122. BD*( 1)Al 2 -Cl 5 /124. BD*( 1)Al 2 -Br 7 2.79 0.09 0.043 123. BD*( 1)Al 2 -Cl 6 / 64. RY*( 1)Al 2 1.28 0.36 0.068 123. BD*( 1)Al 2 -Cl 6 / 65. RY*( 2)Al 2 3.19 0.37 0.108 123. BD*( 1)Al 2 -Cl 6 /102. RY*( 3)Cl 6 0.65 1.01 0.088 123. BD*( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Cl 3 1.84 0.08 0.034 123. BD*( 1)Al 2 -Cl 6 /124. BD*( 1)Al 2 -Br 7 2.79 0.09 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 4 1.97671 -0.72697 118(g),119(g),120(g),57(g) 2. BD ( 1)Al 1 -Cl 5 1.96824 -0.67354 119(g),123(v),120(g),117(g) 122(g),124(v),56(g),70(v) 121(v) 3. BD ( 1)Al 1 -Cl 6 1.96824 -0.67354 118(g),122(v),120(g),117(g) 123(g),124(v),56(g),70(v) 121(v) 4. BD ( 1)Al 1 -Br 8 1.96928 -0.55255 118(g),119(g),117(g) 5. BD ( 1)Al 2 -Cl 3 1.97671 -0.72697 122(g),123(g),124(g),66(g) 6. BD ( 1)Al 2 -Cl 5 1.96824 -0.67354 123(g),119(v),124(g),121(g) 118(g),120(v),65(g),61(v) 117(v) 7. BD ( 1)Al 2 -Cl 6 1.96824 -0.67354 122(g),118(v),124(g),121(g) 119(g),120(v),65(g),61(v) 117(v) 8. BD ( 1)Al 2 -Br 7 1.96928 -0.55255 122(g),123(g),121(g) 9. CR ( 1)Al 1 2.00000 -55.60934 10. CR ( 2)Al 1 1.99943 -4.77068 122(v),123(v) 11. CR ( 3)Al 1 1.99996 -2.79910 12. CR ( 4)Al 1 1.99992 -2.80165 13. CR ( 5)Al 1 1.99991 -2.80334 14. CR ( 1)Al 2 2.00000 -55.60934 15. CR ( 2)Al 2 1.99943 -4.77068 118(v),119(v) 16. CR ( 3)Al 2 1.99996 -2.79910 17. CR ( 4)Al 2 1.99992 -2.80165 18. CR ( 5)Al 2 1.99991 -2.80334 19. CR ( 1)Cl 3 2.00000 -100.87472 20. CR ( 2)Cl 3 1.99977 -9.78154 66(v),69(v),64(v) 21. CR ( 3)Cl 3 1.99995 -7.22523 22. CR ( 4)Cl 3 1.99997 -7.22291 23. CR ( 5)Cl 3 1.99999 -7.22209 24. CR ( 1)Cl 4 2.00000 -100.87472 25. CR ( 2)Cl 4 1.99977 -9.78154 57(v),60(v),55(v) 26. CR ( 3)Cl 4 1.99995 -7.22523 27. CR ( 4)Cl 4 1.99997 -7.22291 28. CR ( 5)Cl 4 1.99999 -7.22209 29. CR ( 1)Cl 5 2.00000 -100.72228 30. CR ( 2)Cl 5 1.99979 -10.05802 56(v),65(v),55(v),64(v) 31. CR ( 3)Cl 5 1.99999 -7.27668 32. CR ( 4)Cl 5 1.99994 -7.28054 33. CR ( 5)Cl 5 1.99997 -7.27989 34. CR ( 1)Cl 6 2.00000 -100.72228 35. CR ( 2)Cl 6 1.99979 -10.05802 56(v),65(v),55(v),64(v) 36. CR ( 3)Cl 6 1.99999 -7.27668 37. CR ( 4)Cl 6 1.99994 -7.28054 38. CR ( 5)Cl 6 1.99997 -7.27989 39. LP ( 1)Cl 3 1.98350 -0.89061 66(v),124(v),69(v),64(v) 40. LP ( 2)Cl 3 1.93151 -0.34148 124(v),122(v),123(v),64(v) 112(r),66(v),109(r) 41. LP ( 3)Cl 3 1.92439 -0.34352 122(v),123(v),67(v),65(v) 42. LP ( 1)Cl 4 1.98350 -0.89061 57(v),120(v),60(v),55(v) 43. LP ( 2)Cl 4 1.93151 -0.34148 120(v),118(v),119(v),55(v) 116(r),57(v),113(r) 44. LP ( 3)Cl 4 1.92439 -0.34352 118(v),119(v),58(v),56(v) 45. LP ( 1)Cl 5 1.98242 -0.80889 56(v),65(v),55(v),64(v) 46. LP ( 2)Cl 5 1.95288 -0.39715 120(v),124(v),117(v),121(v) 47. LP ( 1)Cl 6 1.98242 -0.80889 56(v),65(v),55(v),64(v) 48. LP ( 2)Cl 6 1.95288 -0.39715 120(v),124(v),117(v),121(v) 49. LP ( 1)Br 7 1.97997 -0.62594 68(v),66(v),121(v),112(g) 109(g),64(v) 50. LP ( 2)Br 7 1.92817 -0.31075 121(v),122(v),123(v),64(v) 69(v) 51. LP ( 3)Br 7 1.91962 -0.31208 122(v),123(v),67(v),65(v) 52. LP ( 1)Br 8 1.97997 -0.62594 59(v),57(v),117(v),116(g) 113(g),55(v) 53. LP ( 2)Br 8 1.92817 -0.31075 117(v),118(v),119(v),55(v) 60(v) 54. LP ( 3)Br 8 1.91962 -0.31208 118(v),119(v),58(v),56(v) 55. RY*( 1)Al 1 0.02588 0.38565 56. RY*( 2)Al 1 0.02303 0.39094 57. RY*( 3)Al 1 0.02014 0.37423 58. RY*( 4)Al 1 0.00828 0.40265 59. RY*( 5)Al 1 0.00520 0.34095 60. RY*( 6)Al 1 0.00311 0.28366 61. RY*( 7)Al 1 0.00206 0.20985 62. RY*( 8)Al 1 0.00187 0.36994 63. RY*( 9)Al 1 0.00068 0.19469 64. RY*( 1)Al 2 0.02588 0.38565 65. RY*( 2)Al 2 0.02303 0.39094 66. RY*( 3)Al 2 0.02014 0.37423 67. RY*( 4)Al 2 0.00828 0.40265 68. RY*( 5)Al 2 0.00520 0.34095 69. RY*( 6)Al 2 0.00311 0.28366 70. RY*( 7)Al 2 0.00206 0.20985 71. RY*( 8)Al 2 0.00187 0.36994 72. RY*( 9)Al 2 0.00068 0.19469 73. RY*( 1)Cl 3 0.00027 0.79681 74. RY*( 2)Cl 3 0.00015 0.89357 75. RY*( 3)Cl 3 0.00011 0.64772 76. RY*( 4)Cl 3 0.00012 0.57395 77. RY*( 5)Cl 3 0.00007 0.75563 78. RY*( 6)Cl 3 0.00004 0.71859 79. RY*( 7)Cl 3 0.00001 0.84346 80. RY*( 8)Cl 3 0.00001 0.75052 81. RY*( 9)Cl 3 0.00001 0.80510 82. RY*( 1)Cl 4 0.00027 0.79681 83. RY*( 2)Cl 4 0.00015 0.89357 84. RY*( 3)Cl 4 0.00011 0.64772 85. RY*( 4)Cl 4 0.00012 0.57395 86. RY*( 5)Cl 4 0.00007 0.75563 87. RY*( 6)Cl 4 0.00004 0.71859 88. RY*( 7)Cl 4 0.00001 0.84346 89. RY*( 8)Cl 4 0.00001 0.75052 90. RY*( 9)Cl 4 0.00001 0.80510 91. RY*( 1)Cl 5 0.00039 0.75281 92. RY*( 2)Cl 5 0.00035 0.76785 93. RY*( 3)Cl 5 0.00026 1.03309 94. RY*( 4)Cl 5 0.00026 0.80493 95. RY*( 5)Cl 5 0.00018 0.69482 96. RY*( 6)Cl 5 0.00014 0.63287 97. RY*( 7)Cl 5 0.00014 0.67222 98. RY*( 8)Cl 5 0.00005 0.52101 99. RY*( 9)Cl 5 0.00002 0.77067 100. RY*( 1)Cl 6 0.00039 0.75281 101. RY*( 2)Cl 6 0.00035 0.76785 102. RY*( 3)Cl 6 0.00026 1.03309 103. RY*( 4)Cl 6 0.00026 0.80493 104. RY*( 5)Cl 6 0.00018 0.69482 105. RY*( 6)Cl 6 0.00014 0.63287 106. RY*( 7)Cl 6 0.00014 0.67222 107. RY*( 8)Cl 6 0.00005 0.52101 108. RY*( 9)Cl 6 0.00002 0.77067 109. RY*( 1)Br 7 0.00007 3.70235 110. RY*( 2)Br 7 0.00005 0.79939 111. RY*( 3)Br 7 0.00004 0.55469 112. RY*( 4)Br 7 0.00001 15.72044 113. RY*( 1)Br 8 0.00007 3.70235 114. RY*( 2)Br 8 0.00005 0.79939 115. RY*( 3)Br 8 0.00004 0.55469 116. RY*( 4)Br 8 0.00001 15.72044 117. BD*( 1)Al 1 -Cl 4 0.07894 0.10883 118. BD*( 1)Al 1 -Cl 5 0.13486 0.02585 122(g),119(g),123(v),56(g) 120(g),117(g),55(g),93(g) 119. BD*( 1)Al 1 -Cl 6 0.13486 0.02585 123(g),118(g),122(v),56(g) 120(g),117(g),55(g),102(g) 120. BD*( 1)Al 1 -Br 8 0.07480 0.11259 121. BD*( 1)Al 2 -Cl 3 0.07894 0.10883 122. BD*( 1)Al 2 -Cl 5 0.13486 0.02585 118(g),123(g),119(v),65(g) 124(g),121(g),64(g),93(g) 123. BD*( 1)Al 2 -Cl 6 0.13486 0.02585 119(g),122(g),118(v),65(g) 124(g),121(g),64(g),102(g) 124. BD*( 1)Al 2 -Br 7 0.07480 0.11259 ------------------------------- Total Lewis 162.96708 ( 99.3702%) Valence non-Lewis 0.84693 ( 0.5164%) Rydberg non-Lewis 0.18599 ( 0.1134%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.2020 -2.2652 0.0037 0.0041 0.0042 1.1849 Low frequencies --- 17.7423 48.9741 72.9606 Diagonal vibrational polarizability: 74.9604209 98.5928522 41.2876308 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 BU AU AG Frequencies -- 17.7423 48.9741 72.9605 Red. masses -- 43.7691 46.9473 52.1496 Frc consts -- 0.0081 0.0663 0.1636 IR Inten -- 0.4813 0.0701 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 0.11 0.00 0.00 0.00 0.16 -0.21 0.12 0.00 2 13 0.08 0.11 0.00 0.00 0.00 0.16 0.21 -0.12 0.00 3 17 -0.11 0.46 0.00 0.00 0.00 0.55 0.33 -0.35 0.00 4 17 -0.11 0.46 0.00 0.00 0.00 0.55 -0.33 0.35 0.00 5 17 0.37 0.11 0.00 0.00 0.00 0.17 0.00 0.00 -0.07 6 17 0.37 0.11 0.00 0.00 0.00 0.17 0.00 0.00 0.07 7 35 -0.14 -0.29 0.00 0.00 0.00 -0.38 0.04 -0.45 0.00 8 35 -0.14 -0.29 0.00 0.00 0.00 -0.38 -0.04 0.45 0.00 4 5 6 AG BG AU Frequencies -- 104.9406 109.5684 117.1356 Red. masses -- 39.5873 36.5417 34.7032 Frc consts -- 0.2569 0.2585 0.2805 IR Inten -- 0.0000 0.0000 8.6725 Atom AN X Y Z X Y Z X Y Z 1 13 -0.29 -0.06 0.00 0.00 0.00 0.11 0.00 0.00 0.33 2 13 0.29 0.06 0.00 0.00 0.00 -0.11 0.00 0.00 0.33 3 17 0.00 0.59 0.00 0.00 0.00 -0.22 0.00 0.00 -0.41 4 17 0.00 -0.59 0.00 0.00 0.00 0.22 0.00 0.00 -0.41 5 17 0.00 0.00 0.04 0.64 -0.09 0.00 0.00 0.00 0.45 6 17 0.00 0.00 -0.04 -0.64 0.09 0.00 0.00 0.00 0.45 7 35 0.22 -0.15 0.00 0.00 0.00 0.14 0.00 0.00 -0.13 8 35 -0.22 0.15 0.00 0.00 0.00 -0.14 0.00 0.00 -0.13 7 8 9 BU BG BU Frequencies -- 119.6826 157.3756 159.6420 Red. masses -- 37.6935 31.2979 39.3917 Frc consts -- 0.3181 0.4567 0.5915 IR Inten -- 12.7626 0.0000 6.3079 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 0.30 0.00 0.00 0.00 0.52 -0.18 -0.04 0.00 2 13 0.08 0.30 0.00 0.00 0.00 -0.52 -0.18 -0.04 0.00 3 17 0.42 -0.28 0.00 0.00 0.00 0.27 -0.06 -0.29 0.00 4 17 0.42 -0.28 0.00 0.00 0.00 -0.27 -0.06 -0.29 0.00 5 17 -0.06 0.32 0.00 -0.07 -0.37 0.00 0.56 -0.07 0.00 6 17 -0.06 0.32 0.00 0.07 0.37 0.00 0.56 -0.07 0.00 7 35 -0.18 -0.12 0.00 0.00 0.00 0.09 -0.16 0.17 0.00 8 35 -0.18 -0.12 0.00 0.00 0.00 -0.09 -0.16 0.17 0.00 10 11 12 AG BG BU Frequencies -- 191.6704 263.8927 280.1381 Red. masses -- 36.5309 31.0093 37.8786 Frc consts -- 0.7907 1.2723 1.7514 IR Inten -- 0.0000 0.0000 28.7910 Atom AN X Y Z X Y Z X Y Z 1 13 -0.16 -0.40 0.00 0.00 0.00 0.50 -0.18 -0.11 0.00 2 13 0.16 0.40 0.00 0.00 0.00 -0.50 -0.18 -0.11 0.00 3 17 0.43 0.10 0.00 0.00 0.00 -0.04 -0.32 -0.21 0.00 4 17 -0.43 -0.10 0.00 0.00 0.00 0.04 -0.32 -0.21 0.00 5 17 0.00 0.00 0.27 0.00 0.50 0.00 0.06 0.51 0.00 6 17 0.00 0.00 -0.27 0.00 -0.50 0.00 0.06 0.51 0.00 7 35 -0.22 0.05 0.00 0.00 0.00 -0.01 0.18 -0.10 0.00 8 35 0.22 -0.05 0.00 0.00 0.00 0.01 0.18 -0.10 0.00 13 14 15 AG AU BU Frequencies -- 308.0070 413.2114 421.3399 Red. masses -- 36.4761 29.3574 30.1836 Frc consts -- 2.0388 2.9533 3.1571 IR Inten -- 0.0000 149.0462 438.7777 Atom AN X Y Z X Y Z X Y Z 1 13 0.14 -0.05 0.00 0.00 0.00 0.59 -0.22 0.60 0.00 2 13 -0.14 0.05 0.00 0.00 0.00 0.59 -0.22 0.60 0.00 3 17 -0.20 -0.14 0.00 0.00 0.00 -0.04 -0.13 -0.09 0.00 4 17 0.20 0.14 0.00 0.00 0.00 -0.04 -0.13 -0.09 0.00 5 17 0.00 0.00 0.63 0.00 0.00 -0.38 0.02 -0.21 0.00 6 17 0.00 0.00 -0.63 0.00 0.00 -0.38 0.02 -0.21 0.00 7 35 0.12 -0.08 0.00 0.00 0.00 -0.02 0.12 -0.07 0.00 8 35 -0.12 0.08 0.00 0.00 0.00 -0.02 0.12 -0.07 0.00 16 17 18 AG AG BU Frequencies -- 459.3718 574.2425 579.0284 Red. masses -- 29.6307 29.3882 29.3559 Frc consts -- 3.6840 5.7097 5.7989 IR Inten -- 0.0000 0.0000 316.2007 Atom AN X Y Z X Y Z X Y Z 1 13 -0.27 0.60 0.00 0.57 0.21 0.00 0.60 0.14 0.00 2 13 0.27 -0.60 0.00 -0.57 -0.21 0.00 0.60 0.14 0.00 3 17 0.07 0.06 0.00 0.32 0.17 0.00 -0.31 -0.16 0.00 4 17 -0.07 -0.06 0.00 -0.32 -0.17 0.00 -0.31 -0.16 0.00 5 17 0.00 0.00 0.19 0.00 0.00 0.03 -0.02 -0.01 0.00 6 17 0.00 0.00 -0.19 0.00 0.00 -0.03 -0.02 -0.01 0.00 7 35 -0.12 0.07 0.00 0.05 -0.02 0.00 -0.06 0.03 0.00 8 35 0.12 -0.07 0.00 -0.05 0.02 0.00 -0.06 0.03 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 17 and mass 34.96885 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2893.232737972.828919543.64876 X -0.39869 0.91709 0.00000 Y 0.91709 0.39869 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02994 0.01086 0.00908 Rotational constants (GHZ): 0.62378 0.22636 0.18910 Zero-point vibrational energy 26311.4 (Joules/Mol) 6.28858 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.53 70.46 104.97 150.99 157.64 (Kelvin) 168.53 172.20 226.43 229.69 275.77 379.68 403.06 443.15 594.52 606.21 660.93 826.21 833.09 Zero-point correction= 0.010021 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023512 Thermal correction to Gibbs Free Energy= -0.033493 Sum of electronic and zero-point Energies= -2352.406267 Sum of electronic and thermal Energies= -2352.393721 Sum of electronic and thermal Enthalpies= -2352.392776 Sum of electronic and thermal Free Energies= -2352.449781 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.762 119.977 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.376 Vibrational 12.384 30.800 44.134 Vibration 1 0.593 1.986 6.872 Vibration 2 0.595 1.978 4.858 Vibration 3 0.599 1.967 4.072 Vibration 4 0.605 1.945 3.360 Vibration 5 0.606 1.942 3.277 Vibration 6 0.608 1.935 3.147 Vibration 7 0.609 1.933 3.105 Vibration 8 0.621 1.894 2.581 Vibration 9 0.622 1.892 2.554 Vibration 10 0.634 1.851 2.212 Vibration 11 0.670 1.739 1.636 Vibration 12 0.680 1.710 1.533 Vibration 13 0.698 1.658 1.373 Vibration 14 0.777 1.442 0.915 Vibration 15 0.784 1.424 0.887 Vibration 16 0.817 1.340 0.768 Vibration 17 0.931 1.087 0.496 Vibration 18 0.936 1.077 0.487 Q Log10(Q) Ln(Q) Total Bot 0.254554D+16 15.405780 35.473118 Total V=0 0.103594D+21 20.015333 46.087008 Vib (Bot) 0.369777D+01 0.567940 1.307731 Vib (Bot) 1 0.116761D+02 1.067299 2.457546 Vib (Bot) 2 0.422148D+01 0.625465 1.440187 Vib (Bot) 3 0.282562D+01 0.451113 1.038726 Vib (Bot) 4 0.195374D+01 0.290868 0.669747 Vib (Bot) 5 0.186943D+01 0.271709 0.625634 Vib (Bot) 6 0.174577D+01 0.241986 0.557194 Vib (Bot) 7 0.170762D+01 0.232392 0.535102 Vib (Bot) 8 0.128563D+01 0.109117 0.251252 Vib (Bot) 9 0.126651D+01 0.102608 0.236263 Vib (Bot) 10 0.104355D+01 0.018515 0.042632 Vib (Bot) 11 0.734608D+00 -0.133944 -0.308419 Vib (Bot) 12 0.686261D+00 -0.163511 -0.376497 Vib (Bot) 13 0.614632D+00 -0.211385 -0.486731 Vib (Bot) 14 0.427133D+00 -0.369437 -0.850660 Vib (Bot) 15 0.416313D+00 -0.380580 -0.876317 Vib (Bot) 16 0.370455D+00 -0.431265 -0.993024 Vib (Bot) 17 0.266891D+00 -0.573667 -1.320917 Vib (Bot) 18 0.263425D+00 -0.579343 -1.333987 Vib (V=0) 0.150485D+06 5.177494 11.921621 Vib (V=0) 1 0.121868D+02 1.085891 2.500356 Vib (V=0) 2 0.475099D+01 0.676784 1.558353 Vib (V=0) 3 0.336951D+01 0.527567 1.214768 Vib (V=0) 4 0.251671D+01 0.400833 0.922952 Vib (V=0) 5 0.243514D+01 0.386524 0.890005 Vib (V=0) 6 0.231596D+01 0.364731 0.839823 Vib (V=0) 7 0.227932D+01 0.357805 0.823876 Vib (V=0) 8 0.187944D+01 0.274029 0.630974 Vib (V=0) 9 0.186163D+01 0.269894 0.621453 Vib (V=0) 10 0.165715D+01 0.219363 0.505101 Vib (V=0) 11 0.138862D+01 0.142584 0.328312 Vib (V=0) 12 0.134909D+01 0.130041 0.299430 Vib (V=0) 13 0.129232D+01 0.111370 0.256440 Vib (V=0) 14 0.115760D+01 0.063560 0.146352 Vib (V=0) 15 0.115063D+01 0.060935 0.140308 Vib (V=0) 16 0.112228D+01 0.050103 0.115365 Vib (V=0) 17 0.106677D+01 0.028072 0.064637 Vib (V=0) 18 0.106515D+01 0.027410 0.063114 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.265565D+07 6.424172 14.792202 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000039459 -0.000001026 0.000000000 2 13 0.000039459 0.000001026 0.000000000 3 17 -0.000017826 0.000014816 0.000000000 4 17 0.000017826 -0.000014816 0.000000000 5 17 0.000000000 0.000000000 -0.000008895 6 17 0.000000000 0.000000000 0.000008895 7 35 -0.000012979 0.000007419 0.000000000 8 35 0.000012979 -0.000007419 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039459 RMS 0.000014136 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 --- 0.00057 0.00474 0.01078 0.01697 0.01727 Eigenvalues --- 0.01922 0.02247 0.02990 0.03870 0.05387 Eigenvalues --- 0.08360 0.11762 0.13776 0.19263 0.23299 Eigenvalues --- 0.26928 0.38053 0.38863 Angle between quadratic step and forces= 58.85 degrees. ClnCor: largest displacement from symmetrization is 7.52D-11 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.62D-27 for atom 5. TrRot= 0.000000 0.000000 0.000000 -0.000009 0.000000 -0.000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 -0.00004 0.00000 -0.00065 -0.00059 -0.00059 Y1 3.06699 0.00000 0.00000 -0.00021 -0.00021 3.06678 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00004 0.00000 0.00065 0.00059 0.00059 Y2 -3.06699 0.00000 0.00000 0.00021 0.00021 -3.06678 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -3.46828 -0.00002 0.00000 0.00000 -0.00009 -3.46838 Y3 -4.97113 0.00001 0.00000 0.00122 0.00129 -4.96984 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 3.46828 0.00002 0.00000 0.00000 0.00009 3.46838 Y4 4.97113 -0.00001 0.00000 -0.00122 -0.00129 4.96984 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 3.07477 -0.00001 0.00000 0.00006 0.00006 3.07483 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 -3.07477 0.00001 0.00000 -0.00006 -0.00006 -3.07483 X7 3.73186 -0.00001 0.00000 0.00053 0.00043 3.73229 Y7 -5.20025 0.00001 0.00000 0.00030 0.00023 -5.20002 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -3.73186 0.00001 0.00000 -0.00053 -0.00043 -3.73229 Y8 5.20025 -0.00001 0.00000 -0.00030 -0.00023 5.20002 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001287 0.001800 YES RMS Displacement 0.000438 0.001200 YES Predicted change in Energy=-4.095911D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-048|Freq|RB3LYP|Gen|Al2Br2Cl4|YD3717|10 -May-2019|0||# freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=read||bridging Cl opt||0,1|Al,0.,1.62298,0.|Al,0.,-1.62298,0.| Cl,-1.835336,-2.630609,0.|Cl,1.835336,2.630609,0.|Cl,0.,0.,1.627099|Cl ,0.,0.,-1.627099|Br,1.974813,-2.751852,0.|Br,-1.974813,2.751852,0.||Ve rsion=EM64W-G09RevD.01|State=1-AG|HF=-2352.4162881|RMSD=4.467e-009|RMS F=1.414e-005|ZeroPoint=0.0100215|Thermal=0.0225675|Dipole=0.,0.,0.|Dip oleDeriv=1.8905125,-0.0232497,0.,-0.0697915,2.2743051,0.,0.,0.,1.30361 99,1.8905125,-0.0232497,0.,-0.0697915,2.2743051,0.,0.,0.,1.3036199,-0. 8454945,-0.3144394,0.,-0.2242839,-0.5848215,0.,0.,0.,-0.3121241,-0.845 4945,-0.3144394,0.,-0.2242839,-0.5848215,0.,0.,0.,-0.3121241,-0.313758 4,0.0343381,0.,0.071617,-1.1515795,0.,0.,0.,-0.7020608,-0.3137584,0.03 43381,0.,0.071617,-1.1515795,0.,0.,0.,-0.7020608,-0.7312596,0.303351,0 .,0.2224584,-0.5379041,0.,0.,0.,-0.2894351,-0.7312596,0.303351,0.,0.22 24584,-0.5379041,0.,0.,0.,-0.2894351|Polar=118.8288556,-9.4778362,117. 6065608,0.,0.,78.1635728|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]|NImag=0| |0.23869329,0.01232628,0.15625375,0.,0.,0.07916054,0.00560993,0.000146 29,0.,0.23869329,0.00014629,-0.02302692,0.,0.01232628,0.15625375,0.,0. ,0.03627527,0.,0.,0.07916054,-0.00154148,0.00259814,0.,-0.12587197,-0. 06121385,0.,0.13450233,-0.00000899,0.00315812,0.,-0.06242463,-0.043604 98,0.,0.06927504,0.04935527,0.,0.,-0.00460884,0.,0.,-0.00906856,0.,0., 0.00793965,-0.12587197,-0.06121385,0.,-0.00154148,0.00259814,0.,-0.000 04198,-0.00056248,0.,0.13450233,-0.06242463,-0.04360498,0.,-0.00000899 ,0.00315812,0.,-0.00056248,-0.00066271,0.,0.06927504,0.04935527,0.,0., -0.00906856,0.,0.,-0.00460884,0.,0.,0.00068734,0.,0.,0.00793965,-0.009 36956,0.00024799,-0.00010161,-0.00936956,0.00024799,0.00010161,-0.0004 5845,-0.00437774,-0.00289649,-0.00045845,-0.00437774,0.00289649,0.0167 1363,0.00018497,-0.02972931,0.01433007,0.00018497,-0.02972931,-0.01433 007,-0.00404219,-0.00485430,-0.00539762,-0.00404219,-0.00485430,0.0053 9762,0.00045469,0.07016569,0.00002945,0.02451475,-0.04488017,-0.000029 45,-0.02451475,-0.04488017,-0.00076824,-0.00237105,0.00102934,0.000768 24,0.00237105,0.00102934,0.,0.,0.10655007,-0.00936956,0.00024799,0.000 10161,-0.00936956,0.00024799,-0.00010161,-0.00045845,-0.00437774,0.002 89649,-0.00045845,-0.00437774,-0.00289649,0.00387589,-0.00001513,0.,0. 01671363,0.00018497,-0.02972931,-0.01433007,0.00018497,-0.02972931,0.0 1433007,-0.00404219,-0.00485430,0.00539762,-0.00404219,-0.00485430,-0. 00539762,-0.00001513,0.00775119,0.,0.00045469,0.07016569,-0.00002945,- 0.02451475,-0.04488017,0.00002945,0.02451475,-0.04488017,0.00076824,0. 00237105,0.00102934,-0.00076824,-0.00237105,0.00102934,0.,0.,-0.020680 31,0.,0.,0.10655007,-0.00125364,-0.00243532,0.,-0.09689701,0.04808248, 0.,-0.00706040,0.00198719,0.,0.00093041,0.00048936,0.,-0.00046675,0.00 363744,0.00060620,-0.00046675,0.00363744,-0.00060620,0.10533286,0.0000 0718,0.00273672,0.,0.04958391,-0.03605806,0.,-0.00156602,0.00205051,0. ,-0.00044644,-0.00058762,0.,0.00390997,-0.00437483,-0.00200754,0.00390 997,-0.00437483,0.00200754,-0.05586156,0.04113405,0.,0.,-0.00399340,0. ,0.,-0.00800468,0.,0.,0.00251396,0.,0.,0.00047776,0.00258099,-0.004834 40,0.00091594,-0.00258099,0.00483440,0.00091594,0.,0.,0.00663871,-0.09 689701,0.04808248,0.,-0.00125364,-0.00243532,0.,0.00093041,0.00048936, 0.,-0.00706040,0.00198719,0.,-0.00046675,0.00363744,-0.00060620,-0.000 46675,0.00363744,0.00060620,-0.00011873,0.00046298,0.,0.10533286,0.049 58391,-0.03605806,0.,0.00000718,0.00273672,0.,-0.00044644,-0.00058762, 0.,-0.00156602,0.00205051,0.,0.00390997,-0.00437483,0.00200754,0.00390 997,-0.00437483,-0.00200754,0.00046298,-0.00052594,0.,-0.05586156,0.04 113405,0.,0.,-0.00800468,0.,0.,-0.00399340,0.,0.,0.00047776,0.,0.,0.00 251396,-0.00258099,0.00483440,0.00091594,0.00258099,-0.00483440,0.0009 1594,0.,0.,0.00053576,0.,0.,0.00663871||0.00003946,0.00000103,0.,-0.00 003946,-0.00000103,0.,0.00001783,-0.00001482,0.,-0.00001783,0.00001482 ,0.,0.,0.,0.00000890,0.,0.,-0.00000890,0.00001298,-0.00000742,0.,-0.00 001298,0.00000742,0.|||@ IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 10 13:32:36 2019.