Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5164. 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 18-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ac5116\Documents\Labs\Year 2\year_2_norg_comp\Project\ Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput integral=gri d=ultrafine 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=-5,75=-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; --------------------------- Al2Br2Cl4 Freq 6-31G/LanLDZ --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.62237 0. Al 0. -1.62237 0. Cl 0. 0. 1.62782 Cl 0. 0. -1.62782 Cl -1.83682 -2.62778 0. Cl 1.83682 2.62778 0. Br -1.97454 2.75153 0. Br 1.97454 -2.75153 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 1.622367 0.000000 2 13 0 0.000000 -1.622367 0.000000 3 17 0 0.000000 0.000000 1.627823 4 17 0 0.000000 0.000000 -1.627823 5 17 0 -1.836817 -2.627775 0.000000 6 17 0 1.836817 2.627775 0.000000 7 35 0 -1.974541 2.751534 0.000000 8 35 0 1.974541 -2.751534 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244734 0.000000 3 Cl 2.298235 2.298235 0.000000 4 Cl 2.298235 2.298235 3.255646 0.000000 5 Cl 4.630076 2.093978 3.595679 3.595679 0.000000 6 Cl 2.093978 4.630076 3.595679 3.595679 6.412207 7 Br 2.274606 4.798940 3.757600 3.757600 5.381072 8 Br 4.798940 2.274606 3.757600 3.757600 3.813367 6 7 8 6 Cl 0.000000 7 Br 3.813367 0.000000 8 Br 5.381072 6.773404 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 1.622367 0.000000 2 13 0 0.000000 -1.622367 0.000000 3 17 0 0.000000 0.000000 1.627823 4 17 0 0.000000 0.000000 -1.627823 5 17 0 -1.836817 -2.627775 0.000000 6 17 0 1.836817 2.627775 0.000000 7 35 0 -1.974541 2.751534 0.000000 8 35 0 1.974541 -2.751534 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236207 0.2264723 0.1891899 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 823.9811939341 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= 5.61D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) (AG) (BG) (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) = -2352.41630080 A.U. after 11 cycles NFock= 11 Conv=0.79D-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=37662844. 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 4.41D+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= 3.14D-01 1.56D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.87D-02 2.73D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 1.31D-04 2.00D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 3.60D-07 1.09D-04. 11 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 7.99D-10 4.69D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.58D-12 2.42D-07. 1 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 2.57D-15 8.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 105 with 15 vectors. Isotropic polarizability for W= 0.000000 104.86 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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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 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00001 0.00000 0.00000 0.00002 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 91 92 93 94 95 91 6 Cl 1S 2.16355 92 2S -0.16755 2.40727 93 2PX 0.00000 0.00000 2.10105 94 2PY 0.00000 0.00000 0.00000 2.11346 95 2PZ 0.00000 0.00000 0.00000 0.00000 2.11783 96 3S 0.00105 -0.16597 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 -0.09436 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 -0.10550 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10921 100 4S 0.00273 -0.07810 0.00000 0.00000 0.00000 101 4PX 0.00000 0.00000 -0.01124 0.00000 0.00000 102 4PY 0.00000 0.00000 0.00000 -0.01461 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01622 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 0.00001 0.00004 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 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 96 97 98 99 100 96 3S 1.15285 97 3PX 0.00000 0.88415 98 3PY 0.00000 0.00000 0.97821 99 3PZ 0.00000 0.00000 0.00000 1.00520 100 4S 0.40531 0.00000 0.00000 0.00000 0.24044 101 4PX 0.00000 0.22195 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00000 0.29312 0.00000 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.33244 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 0.00001 -0.00009 0.00000 0.00000 0.00016 111 3PX 0.00000 -0.00002 0.00000 0.00000 -0.00017 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX -0.00028 -0.00249 -0.00002 0.00000 -0.00146 115 4PY 0.00000 0.00001 -0.00006 0.00000 0.00010 116 4PZ 0.00000 0.00000 0.00000 -0.00013 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 -0.00001 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4PX 0.15104 102 4PY 0.00000 0.23124 103 4PZ 0.00000 0.00000 0.28450 104 5D 0 0.00000 0.00000 0.00000 0.00062 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00089 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 -0.00003 0.00000 0.00000 0.00000 0.00000 110 2S -0.00063 -0.00003 0.00000 0.00000 0.00000 111 3PX -0.00148 -0.00002 0.00000 0.00000 0.00000 112 3PY 0.00002 -0.00003 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 -0.00010 0.00000 0.00000 114 4PX -0.00879 -0.00014 0.00000 0.00001 0.00000 115 4PY 0.00015 -0.00053 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 -0.00131 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 0.00003 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 5D-1 0.00030 107 5D+2 0.00000 0.00137 108 5D-2 0.00000 0.00000 0.00167 109 7 Br 1S 0.00000 0.00000 0.00000 0.16371 110 2S 0.00000 0.00000 0.00000 0.31594 1.17567 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 0.00002 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 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 111 112 113 114 115 111 3PX 0.49937 112 3PY 0.00000 0.55846 113 3PZ 0.00000 0.00000 0.57947 114 4PX 0.26223 0.00000 0.00000 0.30443 115 4PY 0.00000 0.32882 0.00000 0.00000 0.42319 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 0.50416 117 8 Br 1S 0.00000 0.16371 118 2S 0.00000 0.31594 1.17567 119 3PX 0.00000 0.00000 0.00000 0.49937 120 3PY 0.00000 0.00000 0.00000 0.00000 0.55846 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.26223 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.32882 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 3PZ 0.57947 122 4PX 0.00000 0.30443 123 4PY 0.00000 0.00000 0.42319 124 4PZ 0.36698 0.00000 0.00000 0.50416 Gross orbital populations: 1 1 1 Al 1S 1.99969 2 2S 1.99530 3 2PX 1.98840 4 2PY 1.98722 5 2PZ 1.98714 6 3S 0.83728 7 3PX 0.52321 8 3PY 0.42327 9 3PZ 0.33156 10 4S -0.06850 11 4PX 0.01131 12 4PY 0.08761 13 4PZ 0.06868 14 5D 0 0.04079 15 5D+1 0.04666 16 5D-1 0.07778 17 5D+2 0.08287 18 5D-2 0.08683 19 2 Al 1S 1.99969 20 2S 1.99530 21 2PX 1.98840 22 2PY 1.98722 23 2PZ 1.98714 24 3S 0.83728 25 3PX 0.52321 26 3PY 0.42327 27 3PZ 0.33156 28 4S -0.06850 29 4PX 0.01131 30 4PY 0.08761 31 4PZ 0.06868 32 5D 0 0.04079 33 5D+1 0.04666 34 5D-1 0.07778 35 5D+2 0.08287 36 5D-2 0.08683 37 3 Cl 1S 1.99964 38 2S 1.99720 39 2PX 1.99194 40 2PY 1.99002 41 2PZ 1.99077 42 3S 1.41453 43 3PX 1.30683 44 3PY 1.16870 45 3PZ 1.20430 46 4S 0.52865 47 4PX 0.62372 48 4PY 0.44913 49 4PZ 0.47986 50 5D 0 0.00322 51 5D+1 0.00168 52 5D-1 0.00714 53 5D+2 0.00099 54 5D-2 0.00073 55 4 Cl 1S 1.99964 56 2S 1.99720 57 2PX 1.99194 58 2PY 1.99002 59 2PZ 1.99077 60 3S 1.41453 61 3PX 1.30683 62 3PY 1.16870 63 3PZ 1.20430 64 4S 0.52865 65 4PX 0.62372 66 4PY 0.44913 67 4PZ 0.47986 68 5D 0 0.00322 69 5D+1 0.00168 70 5D-1 0.00714 71 5D+2 0.00099 72 5D-2 0.00073 73 5 Cl 1S 1.99965 74 2S 1.99704 75 2PX 1.99033 76 2PY 1.99117 77 2PZ 1.99163 78 3S 1.40946 79 3PX 1.15051 80 3PY 1.23380 81 3PZ 1.25883 82 4S 0.52495 83 4PX 0.43315 84 4PY 0.55701 85 4PZ 0.63518 86 5D 0 0.00176 87 5D+1 0.00159 88 5D-1 0.00056 89 5D+2 0.00306 90 5D-2 0.00443 91 6 Cl 1S 1.99965 92 2S 1.99704 93 2PX 1.99033 94 2PY 1.99117 95 2PZ 1.99163 96 3S 1.40946 97 3PX 1.15051 98 3PY 1.23380 99 3PZ 1.25883 100 4S 0.52495 101 4PX 0.43315 102 4PY 0.55701 103 4PZ 0.63518 104 5D 0 0.00176 105 5D+1 0.00159 106 5D-1 0.00056 107 5D+2 0.00306 108 5D-2 0.00443 109 7 Br 1S 0.48107 110 2S 1.47918 111 3PX 0.86274 112 3PY 0.93844 113 3PZ 0.96790 114 4PX 0.67927 115 4PY 0.82357 116 4PZ 0.91757 117 8 Br 1S 0.48107 118 2S 1.47918 119 3PX 0.86274 120 3PY 0.93844 121 3PZ 0.96790 122 4PX 0.67927 123 4PY 0.82357 124 4PZ 0.91757 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291126 -0.044113 0.199137 0.199137 -0.004633 0.419801 2 Al -0.044113 11.291126 0.199137 0.199137 0.419801 -0.004633 3 Cl 0.199137 0.199137 16.883798 -0.049926 -0.018546 -0.018546 4 Cl 0.199137 0.199137 -0.049926 16.883798 -0.018546 -0.018546 5 Cl -0.004633 0.419801 -0.018546 -0.018546 16.823310 -0.000003 6 Cl 0.419801 -0.004633 -0.018546 -0.018546 -0.000003 16.823310 7 Br 0.448328 -0.001673 -0.018006 -0.018006 0.000001 -0.017278 8 Br -0.001673 0.448328 -0.018006 -0.018006 -0.017278 0.000001 7 8 1 Al 0.448328 -0.001673 2 Al -0.001673 0.448328 3 Cl -0.018006 -0.018006 4 Cl -0.018006 -0.018006 5 Cl 0.000001 -0.017278 6 Cl -0.017278 0.000001 7 Br 6.756374 -0.000003 8 Br -0.000003 6.756374 Mulliken charges: 1 1 Al 0.492889 2 Al 0.492889 3 Cl -0.159043 4 Cl -0.159043 5 Cl -0.184108 6 Cl -0.184108 7 Br -0.149738 8 Br -0.149738 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492889 2 Al 0.492889 3 Cl -0.159043 4 Cl -0.159043 5 Cl -0.184108 6 Cl -0.184108 7 Br -0.149738 8 Br -0.149738 APT charges: 1 1 Al 1.822587 2 Al 1.822587 3 Cl -0.722257 4 Cl -0.722257 5 Cl -0.580842 6 Cl -0.580842 7 Br -0.519488 8 Br -0.519488 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822587 2 Al 1.822587 3 Cl -0.722257 4 Cl -0.722257 5 Cl -0.580842 6 Cl -0.580842 7 Br -0.519488 8 Br -0.519488 Electronic spatial extent (au): = 2636.2327 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= -114.6760 YY= -116.8509 ZZ= -102.9062 XY= 0.5747 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1983 YY= -5.3732 ZZ= 8.5715 XY= 0.5747 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= -1363.0603 YYYY= -3093.3247 ZZZZ= -521.6144 XXXY= 130.6380 XXXZ= 0.0000 YYYX= 137.5086 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.3323 XXZZ= -322.4574 YYZZ= -572.1364 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 45.6936 N-N= 8.239811939341D+02 E-N=-7.231390327965D+03 KE= 2.329923607261D+03 Symmetry AG KE= 1.006872108124D+03 Symmetry BG KE= 1.577371396372D+02 Symmetry AU KE= 4.362797258463D+02 Symmetry BU KE= 7.290346336540D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -101.591827 137.057717 2 (AU)--O -101.591806 137.060768 3 (AG)--O -101.537200 137.060068 4 (BU)--O -101.537194 137.061015 5 (AG)--O -56.163492 79.221816 6 (BU)--O -56.163474 79.224135 7 (AG)--O -9.527551 21.697819 8 (AU)--O -9.527495 21.705354 9 (AG)--O -9.470964 21.704212 10 (BU)--O -9.470945 21.706693 11 (BU)--O -7.285522 20.529873 12 (BG)--O -7.285507 20.532912 13 (AU)--O -7.284646 20.537371 14 (AG)--O -7.284639 20.540022 15 (BU)--O -7.281213 20.542527 16 (BG)--O -7.281182 20.547702 17 (BU)--O -7.230583 20.535289 18 (AG)--O -7.230581 20.535506 19 (BG)--O -7.225919 20.546429 20 (AU)--O -7.225916 20.546833 21 (BU)--O -7.225706 20.544112 22 (AG)--O -7.225698 20.545560 23 (AG)--O -4.251327 10.834699 24 (BU)--O -4.251311 10.838068 25 (BG)--O -2.805314 9.814148 26 (AU)--O -2.805313 9.814069 27 (AG)--O -2.804528 9.805559 28 (BU)--O -2.804496 9.805809 29 (AG)--O -2.802813 9.804077 30 (BU)--O -2.802803 9.805580 31 (AG)--O -0.910628 2.878683 32 (AU)--O -0.887758 3.150038 33 (BU)--O -0.837247 3.022753 34 (AG)--O -0.835505 3.070367 35 (BU)--O -0.780341 0.524468 36 (AG)--O -0.779331 0.532373 37 (BU)--O -0.511176 1.854010 38 (AG)--O -0.508471 2.053758 39 (BG)--O -0.463901 2.082066 40 (BU)--O -0.433492 1.941264 41 (AG)--O -0.429934 1.975541 42 (AU)--O -0.412412 2.468492 43 (BU)--O -0.408879 2.055986 44 (BG)--O -0.401408 2.254899 45 (AG)--O -0.388613 1.284490 46 (BU)--O -0.371793 1.568551 47 (AU)--O -0.356605 2.125322 48 (AG)--O -0.352700 1.983552 49 (BU)--O -0.349298 2.056777 50 (BG)--O -0.348199 2.295673 51 (AU)--O -0.325863 0.731617 52 (BG)--O -0.320551 0.794741 53 (AG)--O -0.320395 0.850234 54 (BU)--O -0.318485 0.900406 55 (AG)--V -0.063865 1.935243 56 (BU)--V -0.047721 2.318377 57 (AU)--V -0.032038 1.323730 58 (BU)--V 0.014022 1.011870 59 (AG)--V 0.019597 1.490266 60 (BG)--V 0.028050 1.484687 61 (BU)--V 0.030374 1.265299 62 (AG)--V 0.050651 1.090226 63 (AG)--V 0.084310 1.049172 64 (BG)--V 0.115421 1.120206 65 (BU)--V 0.132430 1.262346 66 (AU)--V 0.146225 1.227298 67 (BU)--V 0.151806 1.472746 68 (AG)--V 0.169508 1.450873 69 (AG)--V 0.183269 1.455774 70 (BU)--V 0.196226 0.994727 71 (AG)--V 0.278987 1.478994 72 (BU)--V 0.329447 1.758012 73 (BG)--V 0.330155 2.238654 74 (AG)--V 0.332483 1.668951 75 (AU)--V 0.336761 1.487875 76 (AG)--V 0.351957 1.518385 77 (BU)--V 0.372544 1.272149 78 (BG)--V 0.374289 1.340994 79 (AU)--V 0.378313 2.008397 80 (AG)--V 0.412291 2.011281 81 (BU)--V 0.433921 1.719574 82 (BG)--V 0.441329 1.611897 83 (AU)--V 0.474256 2.240894 84 (BU)--V 0.478665 2.156060 85 (AG)--V 0.493767 2.501416 86 (AG)--V 0.525191 1.690996 87 (AU)--V 0.532700 2.209473 88 (BG)--V 0.533193 2.741302 89 (BU)--V 0.535794 1.858492 90 (BU)--V 0.543363 2.413604 91 (AU)--V 0.552072 2.532375 92 (BG)--V 0.553775 2.902963 93 (BG)--V 0.588464 1.638912 94 (AG)--V 0.617820 2.013404 95 (AU)--V 0.619457 2.106693 96 (BU)--V 0.634825 2.997032 97 (BU)--V 0.639545 2.302995 98 (AG)--V 0.645616 2.181206 99 (BU)--V 0.646651 1.886543 100 (AG)--V 0.670601 3.287184 101 (BU)--V 0.688871 2.780976 102 (AG)--V 0.743246 2.605821 103 (AU)--V 0.798282 2.667785 104 (BG)--V 0.805436 2.650500 105 (AU)--V 0.818478 2.694187 106 (AG)--V 0.844550 2.686311 107 (AG)--V 0.846842 2.637434 108 (BU)--V 0.848049 2.657169 109 (AU)--V 0.855013 2.642647 110 (BG)--V 0.856568 2.640640 111 (BU)--V 0.867336 2.667253 112 (AG)--V 0.898112 2.660272 113 (BG)--V 0.950909 2.669151 114 (AU)--V 0.954646 2.688832 115 (AG)--V 0.968947 2.733789 116 (BU)--V 0.979842 2.694345 117 (BU)--V 1.051489 3.076436 118 (AG)--V 1.065630 3.292457 119 (AU)--V 1.091952 2.864036 120 (BG)--V 1.144559 2.931180 121 (AG)--V 1.255187 3.174184 122 (BU)--V 1.258400 3.167743 123 (BU)--V 19.297947 4.376321 124 (AG)--V 19.410210 4.380326 Total kinetic energy from orbitals= 2.329923607261D+03 Exact polarizability: 118.864 -9.496 117.534 0.000 0.000 78.192 Approx polarizability: 171.763 -13.519 143.149 0.000 0.000 111.095 ******************************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: Al2Br2Cl4 Freq 6-31G/LanLDZ 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 -55.60909 2 Al 1 S Cor( 2S) 1.99944 -4.77054 3 Al 1 S Val( 3S) 0.63390 -0.22838 4 Al 1 S Ryd( 4S) 0.00112 0.18509 5 Al 1 px Cor( 2p) 1.99996 -2.79911 6 Al 1 px Val( 3p) 0.35501 -0.00052 7 Al 1 px Ryd( 4p) 0.00947 0.22880 8 Al 1 py Cor( 2p) 1.99992 -2.80166 9 Al 1 py Val( 3p) 0.32232 -0.04344 10 Al 1 py Ryd( 4p) 0.00577 0.18233 11 Al 1 pz Cor( 2p) 1.99992 -2.80337 12 Al 1 pz Val( 3p) 0.29870 -0.06806 13 Al 1 pz Ryd( 4p) 0.00416 0.14227 14 Al 1 dxy Ryd( 3d) 0.01431 0.50955 15 Al 1 dxz Ryd( 3d) 0.00822 0.40554 16 Al 1 dyz Ryd( 3d) 0.01119 0.50173 17 Al 1 dx2y2 Ryd( 3d) 0.01518 0.47001 18 Al 1 dz2 Ryd( 3d) 0.00509 0.46662 19 Al 2 S Cor( 1S) 2.00000 -55.60909 20 Al 2 S Cor( 2S) 1.99944 -4.77054 21 Al 2 S Val( 3S) 0.63390 -0.22838 22 Al 2 S Ryd( 4S) 0.00112 0.18509 23 Al 2 px Cor( 2p) 1.99996 -2.79911 24 Al 2 px Val( 3p) 0.35501 -0.00052 25 Al 2 px Ryd( 4p) 0.00947 0.22880 26 Al 2 py Cor( 2p) 1.99992 -2.80166 27 Al 2 py Val( 3p) 0.32232 -0.04344 28 Al 2 py Ryd( 4p) 0.00577 0.18233 29 Al 2 pz Cor( 2p) 1.99992 -2.80337 30 Al 2 pz Val( 3p) 0.29870 -0.06806 31 Al 2 pz Ryd( 4p) 0.00416 0.14227 32 Al 2 dxy Ryd( 3d) 0.01431 0.50955 33 Al 2 dxz Ryd( 3d) 0.00822 0.40554 34 Al 2 dyz Ryd( 3d) 0.01119 0.50173 35 Al 2 dx2y2 Ryd( 3d) 0.01518 0.47001 36 Al 2 dz2 Ryd( 3d) 0.00509 0.46662 37 Cl 3 S Cor( 1S) 2.00000 -100.72243 38 Cl 3 S Cor( 2S) 1.99979 -10.05670 39 Cl 3 S Val( 3S) 1.86632 -1.13332 40 Cl 3 S Ryd( 4S) 0.00066 0.70252 41 Cl 3 px Cor( 2p) 1.99999 -7.27665 42 Cl 3 px Val( 3p) 1.95178 -0.39687 43 Cl 3 px Ryd( 4p) 0.00011 0.51183 44 Cl 3 py Cor( 2p) 1.99994 -7.28055 45 Cl 3 py Val( 3p) 1.76415 -0.41545 46 Cl 3 py Ryd( 4p) 0.00017 0.64051 47 Cl 3 pz Cor( 2p) 1.99997 -7.27989 48 Cl 3 pz Val( 3p) 1.84064 -0.42391 49 Cl 3 pz Ryd( 4p) 0.00024 0.52243 50 Cl 3 dxy Ryd( 3d) 0.00028 0.80967 51 Cl 3 dxz Ryd( 3d) 0.00120 0.80847 52 Cl 3 dyz Ryd( 3d) 0.00347 0.96153 53 Cl 3 dx2y2 Ryd( 3d) 0.00048 0.86043 54 Cl 3 dz2 Ryd( 3d) 0.00193 0.83368 55 Cl 4 S Cor( 1S) 2.00000 -100.72243 56 Cl 4 S Cor( 2S) 1.99979 -10.05670 57 Cl 4 S Val( 3S) 1.86632 -1.13332 58 Cl 4 S Ryd( 4S) 0.00066 0.70252 59 Cl 4 px Cor( 2p) 1.99999 -7.27665 60 Cl 4 px Val( 3p) 1.95178 -0.39687 61 Cl 4 px Ryd( 4p) 0.00011 0.51183 62 Cl 4 py Cor( 2p) 1.99994 -7.28055 63 Cl 4 py Val( 3p) 1.76415 -0.41545 64 Cl 4 py Ryd( 4p) 0.00017 0.64051 65 Cl 4 pz Cor( 2p) 1.99997 -7.27989 66 Cl 4 pz Val( 3p) 1.84064 -0.42391 67 Cl 4 pz Ryd( 4p) 0.00024 0.52243 68 Cl 4 dxy Ryd( 3d) 0.00028 0.80967 69 Cl 4 dxz Ryd( 3d) 0.00120 0.80847 70 Cl 4 dyz Ryd( 3d) 0.00347 0.96153 71 Cl 4 dx2y2 Ryd( 3d) 0.00048 0.86043 72 Cl 4 dz2 Ryd( 3d) 0.00193 0.83368 73 Cl 5 S Cor( 1S) 2.00000 -100.87465 74 Cl 5 S Cor( 2S) 1.99977 -9.78043 75 Cl 5 S Val( 3S) 1.88590 -1.09758 76 Cl 5 S Ryd( 4S) 0.00018 0.68567 77 Cl 5 px Cor( 2p) 1.99995 -7.22521 78 Cl 5 px Val( 3p) 1.78581 -0.36853 79 Cl 5 px Ryd( 4p) 0.00113 0.49295 80 Cl 5 py Cor( 2p) 1.99997 -7.22286 81 Cl 5 py Val( 3p) 1.88536 -0.34922 82 Cl 5 py Ryd( 4p) 0.00044 0.55281 83 Cl 5 pz Cor( 2p) 1.99999 -7.22205 84 Cl 5 pz Val( 3p) 1.92299 -0.34328 85 Cl 5 pz Ryd( 4p) 0.00035 0.50878 86 Cl 5 dxy Ryd( 3d) 0.00220 0.97711 87 Cl 5 dxz Ryd( 3d) 0.00098 0.87874 88 Cl 5 dyz Ryd( 3d) 0.00032 0.85919 89 Cl 5 dx2y2 Ryd( 3d) 0.00169 0.92672 90 Cl 5 dz2 Ryd( 3d) 0.00084 0.90602 91 Cl 6 S Cor( 1S) 2.00000 -100.87465 92 Cl 6 S Cor( 2S) 1.99977 -9.78043 93 Cl 6 S Val( 3S) 1.88590 -1.09758 94 Cl 6 S Ryd( 4S) 0.00018 0.68567 95 Cl 6 px Cor( 2p) 1.99995 -7.22521 96 Cl 6 px Val( 3p) 1.78581 -0.36853 97 Cl 6 px Ryd( 4p) 0.00113 0.49295 98 Cl 6 py Cor( 2p) 1.99997 -7.22286 99 Cl 6 py Val( 3p) 1.88536 -0.34922 100 Cl 6 py Ryd( 4p) 0.00044 0.55281 101 Cl 6 pz Cor( 2p) 1.99999 -7.22205 102 Cl 6 pz Val( 3p) 1.92299 -0.34328 103 Cl 6 pz Ryd( 4p) 0.00035 0.50878 104 Cl 6 dxy Ryd( 3d) 0.00220 0.97711 105 Cl 6 dxz Ryd( 3d) 0.00098 0.87874 106 Cl 6 dyz Ryd( 3d) 0.00032 0.85919 107 Cl 6 dx2y2 Ryd( 3d) 0.00169 0.92672 108 Cl 6 dz2 Ryd( 3d) 0.00084 0.90602 109 Br 7 S Val( 4S) 1.89089 -0.71014 110 Br 7 S Ryd( 5S) 0.00002 19.04906 111 Br 7 px Val( 4p) 1.72682 -0.32597 112 Br 7 px Ryd( 5p) 0.00086 0.56931 113 Br 7 py Val( 4p) 1.85870 -0.31551 114 Br 7 py Ryd( 5p) 0.00036 0.60696 115 Br 7 pz Val( 4p) 1.91944 -0.31198 116 Br 7 pz Ryd( 5p) 0.00023 0.55457 117 Br 8 S Val( 4S) 1.89089 -0.71014 118 Br 8 S Ryd( 5S) 0.00002 19.04906 119 Br 8 px Val( 4p) 1.72682 -0.32597 120 Br 8 px Ryd( 5p) 0.00086 0.56931 121 Br 8 py Val( 4p) 1.85870 -0.31551 122 Br 8 py Ryd( 5p) 0.00036 0.60696 123 Br 8 pz Val( 4p) 1.91944 -0.31198 124 Br 8 pz Ryd( 5p) 0.00023 0.55457 [ 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 1.31632 9.99923 1.60993 0.07451 11.68368 Al 2 1.31632 9.99923 1.60993 0.07451 11.68368 Cl 3 -0.43111 9.99969 7.42289 0.00854 17.43111 Cl 4 -0.43111 9.99969 7.42289 0.00854 17.43111 Cl 5 -0.48789 9.99968 7.48007 0.00814 17.48789 Cl 6 -0.48789 9.99968 7.48007 0.00814 17.48789 Br 7 -0.39732 28.00000 7.39585 0.00147 35.39732 Br 8 -0.39732 28.00000 7.39585 0.00147 35.39732 ======================================================================= * Total * 0.00000 115.99720 47.81748 0.18531 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99720 ( 99.9953% of 60) Valence 47.81748 ( 99.6198% of 48) Natural Minimal Basis 163.81469 ( 99.8870% of 164) Natural Rydberg Basis 0.18531 ( 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( 1.87)3p( 5.56)3d( 0.01) Cl 4 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 5 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.59)3d( 0.01) Br 7 [core]4S( 1.89)4p( 5.50) Br 8 [core]4S( 1.89)4p( 5.50) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 162.96685 1.03315 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 46.96966 ( 97.853% of 48) ================== ============================ Total Lewis 162.96685 ( 99.370% of 164) ----------------------------------------------------- Valence non-Lewis 0.84712 ( 0.517% of 164) Rydberg non-Lewis 0.18603 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.03315 ( 0.630% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96822) BD ( 1)Al 1 -Cl 3 ( 12.06%) 0.3472*Al 1 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 -0.0054 0.0015 0.0003 -0.5372 -0.0159 0.0002 0.6894 0.0462 0.0015 -0.0029 -0.1501 -0.0875 0.0448 ( 87.94%) 0.9378*Cl 3 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 -0.0002 0.4769 0.0078 0.0000 -0.0057 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5216 0.0048 -0.0002 0.0002 -0.0310 -0.0102 0.0175 2. (1.96822) BD ( 1)Al 1 -Cl 4 ( 12.06%) 0.3472*Al 1 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 -0.0054 0.0015 0.0003 -0.5372 -0.0159 -0.0002 -0.6894 -0.0462 0.0015 0.0029 0.1501 -0.0875 0.0448 ( 87.94%) 0.9378*Cl 4 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 -0.0002 0.4769 0.0078 0.0000 -0.0057 0.0000 0.0000 0.7064 0.0006 0.0000 0.5216 -0.0048 -0.0002 -0.0002 0.0310 -0.0102 0.0175 3. (1.97669) BD ( 1)Al 1 -Cl 6 ( 17.32%) 0.4162*Al 1 s( 29.95%)p 2.25( 67.42%)d 0.09( 2.63%) 0.0000 0.0001 -0.5471 0.0127 0.0000 -0.6982 -0.0448 0.0000 -0.4291 -0.0243 0.0000 0.0000 0.0000 -0.1172 0.0000 0.0000 -0.0875 0.0702 ( 82.68%) 0.9093*Cl 6 s( 28.98%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 -0.5383 0.0003 0.0000 0.7357 -0.0235 0.0000 0.4080 -0.0095 0.0000 0.0000 0.0000 -0.0320 0.0000 0.0000 -0.0195 0.0212 4. (1.96926) BD ( 1)Al 1 -Br 7 ( 21.10%) 0.4594*Al 1 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5444 -0.0002 0.0000 -0.6927 -0.0516 0.0001 0.4412 0.0303 0.0000 0.0000 0.0000 -0.1188 0.0000 0.0000 0.0826 -0.0674 ( 78.90%) 0.8882*Br 7 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7641 0.0226 -0.4461 -0.0105 0.0000 0.0000 5. (1.96822) BD ( 1)Al 2 -Cl 3 ( 12.06%) 0.3472*Al 2 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 -0.0054 0.0015 0.0003 -0.5372 -0.0159 -0.0002 -0.6894 -0.0462 -0.0015 -0.0029 -0.1501 0.0875 -0.0448 ( 87.94%) 0.9378*Cl 3 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 0.0002 -0.4769 -0.0078 0.0000 -0.0057 0.0000 0.0000 0.7064 0.0006 0.0000 0.5216 -0.0048 0.0002 0.0002 -0.0310 0.0102 -0.0175 6. (1.96822) BD ( 1)Al 2 -Cl 4 ( 12.06%) 0.3472*Al 2 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 -0.0054 0.0015 0.0003 -0.5372 -0.0159 0.0002 0.6894 0.0462 -0.0015 0.0029 0.1501 0.0875 -0.0448 ( 87.94%) 0.9378*Cl 4 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 0.0002 -0.4769 -0.0078 0.0000 -0.0057 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5216 0.0048 0.0002 -0.0002 0.0310 0.0102 -0.0175 7. (1.97669) BD ( 1)Al 2 -Cl 5 ( 17.32%) 0.4162*Al 2 s( 29.95%)p 2.25( 67.42%)d 0.09( 2.63%) 0.0000 -0.0001 0.5471 -0.0127 0.0000 -0.6982 -0.0448 0.0000 -0.4291 -0.0243 0.0000 0.0000 0.0000 0.1172 0.0000 0.0000 0.0875 -0.0702 ( 82.68%) 0.9093*Cl 5 s( 28.98%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 0.5383 -0.0003 0.0000 0.7357 -0.0235 0.0000 0.4080 -0.0095 0.0000 0.0000 0.0000 0.0320 0.0000 0.0000 0.0195 -0.0212 8. (1.96926) BD ( 1)Al 2 -Br 8 ( 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 0.0002 0.0000 -0.6927 -0.0516 0.0001 0.4412 0.0303 0.0000 0.0000 0.0000 0.1188 0.0000 0.0000 -0.0826 0.0674 ( 78.90%) 0.8882*Br 8 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.7641 0.0226 -0.4461 -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. (1.99979) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99999) CR ( 3)Cl 3 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 22. (1.99994) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99997) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Cl 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. (1.99979) CR ( 2)Cl 4 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 26. (1.99999) CR ( 3)Cl 4 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 27. (1.99994) CR ( 4)Cl 4 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 28. (1.99997) CR ( 5)Cl 4 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 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. (1.99977) CR ( 2)Cl 5 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 31. (1.99995) CR ( 3)Cl 5 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 32. (1.99997) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99999) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99977) CR ( 2)Cl 6 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 36. (1.99995) CR ( 3)Cl 6 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 37. (1.99997) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99999) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.98241) LP ( 1)Cl 3 s( 54.51%)p 0.83( 45.46%)d 0.00( 0.03%) 0.0000 -0.0002 0.7383 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.6742 -0.0037 0.0000 0.0000 0.0000 -0.0004 -0.0171 40. (1.95290) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0057 0.0000 0.0081 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0231 -0.0003 0.0000 0.0000 41. (1.98241) LP ( 1)Cl 4 s( 54.51%)p 0.83( 45.46%)d 0.00( 0.03%) 0.0000 -0.0002 0.7383 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.6742 0.0037 0.0000 0.0000 0.0000 -0.0004 -0.0171 42. (1.95290) LP ( 2)Cl 4 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 0.0081 0.0002 0.0000 0.0000 0.0000 0.0000 0.0231 0.0003 0.0000 0.0000 43. (1.98350) LP ( 1)Cl 5 s( 70.99%)p 0.41( 28.99%)d 0.00( 0.02%) 0.0000 -0.0004 0.8426 0.0004 -0.0002 -0.4755 0.0076 -0.0001 -0.2525 0.0034 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 -0.0060 0.0066 44. (1.93151) LP ( 2)Cl 5 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0083 -0.0007 0.0000 0.4802 0.0052 0.0000 -0.8767 -0.0096 0.0000 0.0000 0.0000 -0.0126 0.0000 0.0000 0.0214 0.0004 45. (1.92446) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 0.0218 0.0122 0.0000 0.0000 46. (1.98350) LP ( 1)Cl 6 s( 70.99%)p 0.41( 28.99%)d 0.00( 0.02%) 0.0000 -0.0004 0.8426 0.0004 0.0002 0.4755 -0.0076 0.0001 0.2525 -0.0034 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 -0.0060 0.0066 47. (1.93151) LP ( 2)Cl 6 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0083 -0.0007 0.0000 -0.4802 -0.0052 0.0000 0.8767 0.0096 0.0000 0.0000 0.0000 -0.0126 0.0000 0.0000 0.0214 0.0004 48. (1.92446) LP ( 3)Cl 6 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 49. (1.97995) LP ( 1)Br 7 s( 78.30%)p 0.28( 21.70%) 0.8848 -0.0005 -0.4136 -0.0017 0.2144 0.0009 0.0000 0.0000 50. (1.92810) LP ( 2)Br 7 s( 0.04%)p99.99( 99.96%) 0.0207 0.0003 0.4947 -0.0043 0.8688 -0.0077 0.0000 0.0000 51. (1.91963) 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. (1.97995) LP ( 1)Br 8 s( 78.30%)p 0.28( 21.70%) 0.8848 -0.0005 0.4136 0.0017 -0.2144 -0.0009 0.0000 0.0000 53. (1.92810) LP ( 2)Br 8 s( 0.04%)p99.99( 99.96%) 0.0207 0.0003 -0.4947 0.0043 -0.8688 0.0077 0.0000 0.0000 54. (1.91963) 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. (0.02591) RY*( 1)Al 1 s( 0.14%)p99.99( 20.41%)d99.99( 79.46%) 0.0000 0.0000 0.0299 0.0219 0.0000 -0.0072 0.0364 0.0000 0.1989 -0.4039 0.0000 0.0000 0.0000 0.0495 0.0000 0.0000 -0.8413 0.2903 56. (0.02301) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.87%)d 4.03( 80.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2209 -0.3872 0.0000 0.0307 0.8946 0.0000 0.0000 57. (0.02014) RY*( 3)Al 1 s( 0.03%)p99.99( 36.67%)d99.99( 63.30%) 0.0000 0.0000 -0.0014 0.0162 0.0000 -0.1749 0.5796 0.0000 -0.0073 0.0089 0.0000 0.0000 0.0000 0.7930 0.0000 0.0000 0.0579 -0.0282 58. (0.00828) RY*( 4)Al 1 s( 0.00%)p 1.00( 1.19%)d83.27( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.1089 0.0000 0.9940 0.0132 0.0000 0.0000 59. (0.00520) RY*( 5)Al 1 s( 1.91%)p33.85( 64.79%)d17.39( 33.29%) 0.0000 0.0000 0.0070 0.1382 0.0000 0.0395 0.7308 0.0000 -0.0049 -0.3351 0.0000 0.0000 0.0000 -0.5355 0.0000 0.0000 0.1947 0.0910 60. (0.00311) RY*( 6)Al 1 s( 4.58%)p10.42( 47.74%)d10.40( 47.68%) 0.0000 0.0000 0.0173 0.2134 0.0000 -0.0165 -0.3323 0.0000 0.0018 -0.6055 0.0000 0.0000 0.0000 0.2250 0.0000 0.0000 0.4571 0.4661 61. (0.00206) RY*( 7)Al 1 s( 0.00%)p 1.00( 83.45%)d 0.20( 16.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 0.9132 0.0000 -0.1053 0.3930 0.0000 0.0000 62. (0.00187) RY*( 8)Al 1 s( 8.16%)p 3.07( 25.05%)d 8.19( 66.80%) 0.0000 0.0000 -0.0221 0.2847 0.0000 -0.0033 -0.1163 0.0000 -0.0560 -0.4835 0.0000 0.0000 0.0000 0.0585 0.0000 0.0000 -0.0566 -0.8132 63. (0.00068) RY*( 9)Al 1 s( 85.31%)p 0.14( 12.34%)d 0.03( 2.36%) 0.0000 0.0000 -0.0038 0.9236 0.0000 0.0117 -0.0072 0.0000 0.0339 0.3493 0.0000 0.0000 0.0000 -0.0035 0.0000 0.0000 -0.0946 0.1208 64. (0.02591) RY*( 1)Al 2 s( 0.14%)p99.99( 20.41%)d99.99( 79.46%) 0.0000 0.0000 0.0299 0.0219 0.0000 0.0072 -0.0364 0.0000 -0.1989 0.4039 0.0000 0.0000 0.0000 0.0495 0.0000 0.0000 -0.8413 0.2903 65. (0.02301) RY*( 2)Al 2 s( 0.00%)p 1.00( 19.87%)d 4.03( 80.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2209 0.3872 0.0000 0.0307 0.8946 0.0000 0.0000 66. (0.02014) RY*( 3)Al 2 s( 0.03%)p99.99( 36.67%)d99.99( 63.30%) 0.0000 0.0000 -0.0014 0.0162 0.0000 0.1749 -0.5796 0.0000 0.0073 -0.0089 0.0000 0.0000 0.0000 0.7930 0.0000 0.0000 0.0579 -0.0282 67. (0.00828) RY*( 4)Al 2 s( 0.00%)p 1.00( 1.19%)d83.27( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.1089 0.0000 0.9940 0.0132 0.0000 0.0000 68. (0.00520) RY*( 5)Al 2 s( 1.91%)p33.85( 64.79%)d17.39( 33.29%) 0.0000 0.0000 0.0070 0.1382 0.0000 -0.0395 -0.7308 0.0000 0.0049 0.3351 0.0000 0.0000 0.0000 -0.5355 0.0000 0.0000 0.1947 0.0910 69. (0.00311) RY*( 6)Al 2 s( 4.58%)p10.42( 47.74%)d10.40( 47.68%) 0.0000 0.0000 0.0173 0.2134 0.0000 0.0165 0.3323 0.0000 -0.0018 0.6055 0.0000 0.0000 0.0000 0.2250 0.0000 0.0000 0.4571 0.4661 70. (0.00206) RY*( 7)Al 2 s( 0.00%)p 1.00( 83.45%)d 0.20( 16.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 0.9132 0.0000 0.1053 -0.3930 0.0000 0.0000 71. (0.00187) RY*( 8)Al 2 s( 8.16%)p 3.07( 25.05%)d 8.19( 66.80%) 0.0000 0.0000 -0.0221 0.2847 0.0000 0.0033 0.1163 0.0000 0.0560 0.4835 0.0000 0.0000 0.0000 0.0585 0.0000 0.0000 -0.0566 -0.8132 72. (0.00068) RY*( 9)Al 2 s( 85.31%)p 0.14( 12.34%)d 0.03( 2.36%) 0.0000 0.0000 -0.0038 0.9236 0.0000 -0.0117 0.0072 0.0000 -0.0339 -0.3493 0.0000 0.0000 0.0000 -0.0035 0.0000 0.0000 -0.0946 0.1208 73. (0.00039) RY*( 1)Cl 3 s( 0.36%)p25.01( 9.06%)d99.99( 90.57%) 0.0000 0.0000 -0.0006 0.0602 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.3003 -0.1190 0.0000 0.0000 -0.4445 -0.8331 74. (0.00035) RY*( 2)Cl 3 s( 67.65%)p 0.22( 14.75%)d 0.26( 17.60%) 0.0000 0.0000 0.0005 0.8225 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 -0.3840 0.3992 0.0000 0.0000 0.0895 0.0928 75. (0.00026) RY*( 3)Cl 3 s( 0.00%)p 1.00( 9.44%)d 9.59( 90.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.0133 0.0000 0.0419 -0.3041 0.0000 0.0000 0.0000 0.0000 -0.0502 0.9503 0.0000 0.0000 76. (0.00026) RY*( 4)Cl 3 s( 10.56%)p 0.32( 3.37%)d 8.15( 86.07%) 0.0000 0.0000 0.0003 0.3250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 -0.1834 -0.9073 0.0000 0.0000 0.1018 0.1648 77. (0.00018) RY*( 5)Cl 3 s( 0.00%)p 1.00( 47.47%)d 1.11( 52.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0165 -0.0345 0.0000 -0.0075 -0.6879 0.0000 0.0000 0.0000 0.0000 0.7013 -0.1832 0.0000 0.0000 78. (0.00014) RY*( 6)Cl 3 s( 12.79%)p 2.90( 37.09%)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 0.6086 -0.0395 0.0000 0.0000 -0.6844 0.1767 79. (0.00014) RY*( 7)Cl 3 s( 0.00%)p 1.00( 43.68%)d 1.29( 56.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 0.1101 0.0000 0.0102 0.6514 0.0000 0.0000 0.0000 0.0000 0.7087 0.2470 0.0000 0.0000 80. (0.00005) RY*( 8)Cl 3 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 81. (0.00002) RY*( 9)Cl 3 s( 8.63%)p 4.15( 35.84%)d 6.44( 55.53%) 82. (0.00039) RY*( 1)Cl 4 s( 0.36%)p25.01( 9.06%)d99.99( 90.57%) 0.0000 0.0000 -0.0006 0.0602 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 0.3003 -0.1190 0.0000 0.0000 -0.4445 -0.8331 83. (0.00035) RY*( 2)Cl 4 s( 67.65%)p 0.22( 14.75%)d 0.26( 17.60%) 0.0000 0.0000 0.0005 0.8225 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0105 0.3840 0.3992 0.0000 0.0000 0.0895 0.0928 84. (0.00026) RY*( 3)Cl 4 s( 0.00%)p 1.00( 9.44%)d 9.59( 90.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0133 0.0000 -0.0419 0.3041 0.0000 0.0000 0.0000 0.0000 -0.0502 0.9503 0.0000 0.0000 85. (0.00026) RY*( 4)Cl 4 s( 10.56%)p 0.32( 3.37%)d 8.15( 86.07%) 0.0000 0.0000 0.0003 0.3250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0073 0.1834 -0.9073 0.0000 0.0000 0.1018 0.1648 86. (0.00018) RY*( 5)Cl 4 s( 0.00%)p 1.00( 47.47%)d 1.11( 52.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0165 0.0345 0.0000 0.0075 0.6879 0.0000 0.0000 0.0000 0.0000 0.7013 -0.1832 0.0000 0.0000 87. (0.00014) RY*( 6)Cl 4 s( 12.79%)p 2.90( 37.09%)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 -0.6086 -0.0395 0.0000 0.0000 -0.6844 0.1767 88. (0.00014) RY*( 7)Cl 4 s( 0.00%)p 1.00( 43.68%)d 1.29( 56.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 0.1101 0.0000 0.0102 0.6514 0.0000 0.0000 0.0000 0.0000 -0.7087 -0.2470 0.0000 0.0000 89. (0.00005) RY*( 8)Cl 4 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 90. (0.00002) RY*( 9)Cl 4 s( 8.63%)p 4.15( 35.84%)d 6.44( 55.53%) 91. (0.00027) RY*( 1)Cl 5 s( 60.67%)p 0.15( 9.01%)d 0.50( 30.33%) 0.0000 0.0000 0.0013 0.7789 0.0000 0.0128 0.1271 0.0000 -0.0109 0.2713 0.0000 0.0000 0.0000 0.3339 0.0000 0.0000 -0.4240 0.1095 92. (0.00015) RY*( 2)Cl 5 s( 7.97%)p 2.78( 22.16%)d 8.77( 69.87%) 0.0000 0.0000 -0.0081 0.2821 0.0000 -0.0289 -0.2269 0.0000 -0.0063 0.4114 0.0000 0.0000 0.0000 0.1505 0.0000 0.0000 0.7372 -0.3641 93. (0.00011) RY*( 3)Cl 5 s( 0.00%)p 1.00( 45.95%)d 1.18( 54.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6778 0.0000 -0.6509 -0.3417 0.0000 0.0000 94. (0.00012) RY*( 4)Cl 5 s( 1.18%)p50.47( 59.39%)d33.51( 39.43%) 0.0000 0.0000 0.0100 0.1080 0.0000 0.0267 0.7116 0.0000 0.0292 0.2931 0.0000 0.0000 0.0000 -0.5345 0.0000 0.0000 0.2375 0.2285 95. (0.00007) RY*( 5)Cl 5 s( 0.00%)p 1.00( 50.25%)d 0.99( 49.75%) 96. (0.00004) RY*( 6)Cl 5 s( 7.09%)p10.15( 71.97%)d 2.95( 20.95%) 97. (0.00001) RY*( 7)Cl 5 s( 0.00%)p 1.00( 3.86%)d24.88( 96.14%) 98. (0.00001) RY*( 8)Cl 5 s( 19.44%)p 1.26( 24.49%)d 2.88( 56.07%) 99. (0.00001) RY*( 9)Cl 5 s( 3.68%)p 3.59( 13.23%)d22.57( 83.09%) 100. (0.00027) RY*( 1)Cl 6 s( 60.67%)p 0.15( 9.01%)d 0.50( 30.33%) 0.0000 0.0000 0.0013 0.7789 0.0000 -0.0128 -0.1271 0.0000 0.0109 -0.2713 0.0000 0.0000 0.0000 0.3339 0.0000 0.0000 -0.4240 0.1095 101. (0.00015) RY*( 2)Cl 6 s( 7.97%)p 2.78( 22.16%)d 8.77( 69.87%) 0.0000 0.0000 -0.0081 0.2821 0.0000 0.0289 0.2269 0.0000 0.0063 -0.4114 0.0000 0.0000 0.0000 0.1505 0.0000 0.0000 0.7372 -0.3641 102. (0.00011) RY*( 3)Cl 6 s( 0.00%)p 1.00( 45.95%)d 1.18( 54.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6778 0.0000 0.6509 0.3417 0.0000 0.0000 103. (0.00012) RY*( 4)Cl 6 s( 1.18%)p50.47( 59.39%)d33.51( 39.43%) 0.0000 0.0000 0.0100 0.1080 0.0000 -0.0267 -0.7116 0.0000 -0.0292 -0.2931 0.0000 0.0000 0.0000 -0.5345 0.0000 0.0000 0.2375 0.2285 104. (0.00007) RY*( 5)Cl 6 s( 0.00%)p 1.00( 50.25%)d 0.99( 49.75%) 105. (0.00004) RY*( 6)Cl 6 s( 7.09%)p10.15( 71.97%)d 2.95( 20.95%) 106. (0.00001) RY*( 7)Cl 6 s( 0.00%)p 1.00( 3.86%)d24.88( 96.14%) 107. (0.00001) RY*( 8)Cl 6 s( 19.44%)p 1.26( 24.49%)d 2.88( 56.07%) 108. (0.00001) RY*( 9)Cl 6 s( 3.68%)p 3.59( 13.23%)d22.57( 83.09%) 109. (0.00007) RY*( 1)Br 7 s( 13.26%)p 6.54( 86.74%) 110. (0.00005) RY*( 2)Br 7 s( 2.71%)p35.84( 97.29%) 111. (0.00004) RY*( 3)Br 7 s( 0.00%)p 1.00(100.00%) 112. (0.00001) RY*( 4)Br 7 s( 84.04%)p 0.19( 15.96%) 113. (0.00007) RY*( 1)Br 8 s( 13.26%)p 6.54( 86.74%) 114. (0.00005) RY*( 2)Br 8 s( 2.71%)p35.84( 97.29%) 115. (0.00004) RY*( 3)Br 8 s( 0.00%)p 1.00(100.00%) 116. (0.00001) RY*( 4)Br 8 s( 84.04%)p 0.19( 15.96%) 117. (0.13488) BD*( 1)Al 1 -Cl 3 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 -0.0054 0.0015 0.0003 -0.5372 -0.0159 0.0002 0.6894 0.0462 0.0015 -0.0029 -0.1501 -0.0875 0.0448 ( 12.06%) -0.3472*Cl 3 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 -0.0002 0.4769 0.0078 0.0000 -0.0057 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5216 0.0048 -0.0002 0.0002 -0.0310 -0.0102 0.0175 118. (0.13488) BD*( 1)Al 1 -Cl 4 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 -0.0054 0.0015 0.0003 -0.5372 -0.0159 -0.0002 -0.6894 -0.0462 0.0015 0.0029 0.1501 -0.0875 0.0448 ( 12.06%) -0.3472*Cl 4 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 -0.0002 0.4769 0.0078 0.0000 -0.0057 0.0000 0.0000 0.7064 0.0006 0.0000 0.5216 -0.0048 -0.0002 -0.0002 0.0310 -0.0102 0.0175 119. (0.07899) BD*( 1)Al 1 -Cl 6 ( 82.68%) 0.9093*Al 1 s( 29.95%)p 2.25( 67.42%)d 0.09( 2.63%) 0.0000 0.0001 -0.5471 0.0127 0.0000 -0.6982 -0.0448 0.0000 -0.4291 -0.0243 0.0000 0.0000 0.0000 -0.1172 0.0000 0.0000 -0.0875 0.0702 ( 17.32%) -0.4162*Cl 6 s( 28.98%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 -0.5383 0.0003 0.0000 0.7357 -0.0235 0.0000 0.4080 -0.0095 0.0000 0.0000 0.0000 -0.0320 0.0000 0.0000 -0.0195 0.0212 120. (0.07480) BD*( 1)Al 1 -Br 7 ( 78.90%) 0.8882*Al 1 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5444 -0.0002 0.0000 -0.6927 -0.0516 0.0001 0.4412 0.0303 0.0000 0.0000 0.0000 -0.1188 0.0000 0.0000 0.0826 -0.0674 ( 21.10%) -0.4594*Br 7 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7641 0.0226 -0.4461 -0.0105 0.0000 0.0000 121. (0.13488) BD*( 1)Al 2 -Cl 3 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 -0.0054 0.0015 0.0003 -0.5372 -0.0159 -0.0002 -0.6894 -0.0462 -0.0015 -0.0029 -0.1501 0.0875 -0.0448 ( 12.06%) -0.3472*Cl 3 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 0.0002 -0.4769 -0.0078 0.0000 -0.0057 0.0000 0.0000 0.7064 0.0006 0.0000 0.5216 -0.0048 0.0002 0.0002 -0.0310 0.0102 -0.0175 122. (0.13488) BD*( 1)Al 2 -Cl 4 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 -0.0054 0.0015 0.0003 -0.5372 -0.0159 0.0002 0.6894 0.0462 -0.0015 0.0029 0.1501 0.0875 -0.0448 ( 12.06%) -0.3472*Cl 4 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 0.0002 -0.4769 -0.0078 0.0000 -0.0057 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5216 0.0048 0.0002 -0.0002 0.0310 0.0102 -0.0175 123. (0.07899) BD*( 1)Al 2 -Cl 5 ( 82.68%) 0.9093*Al 2 s( 29.95%)p 2.25( 67.42%)d 0.09( 2.63%) 0.0000 -0.0001 0.5471 -0.0127 0.0000 -0.6982 -0.0448 0.0000 -0.4291 -0.0243 0.0000 0.0000 0.0000 0.1172 0.0000 0.0000 0.0875 -0.0702 ( 17.32%) -0.4162*Cl 5 s( 28.98%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 0.5383 -0.0003 0.0000 0.7357 -0.0235 0.0000 0.4080 -0.0095 0.0000 0.0000 0.0000 0.0320 0.0000 0.0000 0.0195 -0.0212 124. (0.07480) BD*( 1)Al 2 -Br 8 ( 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 0.0002 0.0000 -0.6927 -0.0516 0.0001 0.4412 0.0303 0.0000 0.0000 0.0000 0.1188 0.0000 0.0000 -0.0826 0.0674 ( 21.10%) -0.4594*Br 8 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.7641 0.0226 -0.4461 -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 3 44.9 270.0 36.9 269.6 8.0 126.2 90.5 8.9 2. BD ( 1)Al 1 -Cl 4 135.1 270.0 143.1 269.6 8.0 53.8 90.5 8.9 3. BD ( 1)Al 1 -Cl 6 90.0 28.7 90.0 31.4 2.7 -- -- -- 4. BD ( 1)Al 1 -Br 7 90.0 150.2 90.0 147.6 2.6 -- -- -- 5. BD ( 1)Al 2 -Cl 3 44.9 90.0 36.9 89.6 8.0 126.2 270.5 8.9 6. BD ( 1)Al 2 -Cl 4 135.1 90.0 143.1 89.6 8.0 53.8 270.5 8.9 7. BD ( 1)Al 2 -Cl 5 90.0 208.7 90.0 211.4 2.7 -- -- -- 8. BD ( 1)Al 2 -Br 8 90.0 330.2 90.0 327.6 2.6 -- -- -- 39. LP ( 1)Cl 3 -- -- 0.0 0.0 -- -- -- -- 40. LP ( 2)Cl 3 -- -- 90.0 0.5 -- -- -- -- 41. LP ( 1)Cl 4 -- -- 180.0 0.0 -- -- -- -- 42. LP ( 2)Cl 4 -- -- 90.0 0.5 -- -- -- -- 43. LP ( 1)Cl 5 -- -- 90.0 208.0 -- -- -- -- 44. LP ( 2)Cl 5 -- -- 90.0 298.7 -- -- -- -- 45. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 46. LP ( 1)Cl 6 -- -- 90.0 28.0 -- -- -- -- 47. LP ( 2)Cl 6 -- -- 90.0 118.7 -- -- -- -- 48. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 50. LP ( 2)Br 7 -- -- 90.0 60.3 -- -- -- -- 51. LP ( 3)Br 7 -- -- 0.0 0.0 -- -- -- -- 53. LP ( 2)Br 8 -- -- 90.0 240.3 -- -- -- -- 54. LP ( 3)Br 8 -- -- 0.0 0.0 -- -- -- -- 117. BD*( 1)Al 1 -Cl 3 44.9 270.0 36.9 269.6 8.0 126.2 90.5 8.9 118. BD*( 1)Al 1 -Cl 4 135.1 270.0 143.1 269.6 8.0 53.8 90.5 8.9 121. BD*( 1)Al 2 -Cl 3 44.9 90.0 36.9 89.6 8.0 126.2 270.5 8.9 122. BD*( 1)Al 2 -Cl 4 135.1 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 3 / 56. RY*( 2)Al 1 0.54 1.06 0.021 1. BD ( 1)Al 1 -Cl 3 / 70. RY*( 7)Al 2 0.53 0.88 0.019 1. BD ( 1)Al 1 -Cl 3 /118. BD*( 1)Al 1 -Cl 4 2.86 0.70 0.041 1. BD ( 1)Al 1 -Cl 3 /119. BD*( 1)Al 1 -Cl 6 1.13 0.78 0.027 1. BD ( 1)Al 1 -Cl 3 /120. BD*( 1)Al 1 -Br 7 1.23 0.79 0.028 1. BD ( 1)Al 1 -Cl 3 /121. BD*( 1)Al 2 -Cl 3 0.89 0.70 0.023 1. BD ( 1)Al 1 -Cl 3 /122. BD*( 1)Al 2 -Cl 4 2.33 0.70 0.037 1. BD ( 1)Al 1 -Cl 3 /123. BD*( 1)Al 2 -Cl 5 0.51 0.78 0.018 1. BD ( 1)Al 1 -Cl 3 /124. BD*( 1)Al 2 -Br 8 0.81 0.79 0.023 2. BD ( 1)Al 1 -Cl 4 / 56. RY*( 2)Al 1 0.54 1.06 0.021 2. BD ( 1)Al 1 -Cl 4 / 70. RY*( 7)Al 2 0.53 0.88 0.019 2. BD ( 1)Al 1 -Cl 4 /117. BD*( 1)Al 1 -Cl 3 2.86 0.70 0.041 2. BD ( 1)Al 1 -Cl 4 /119. BD*( 1)Al 1 -Cl 6 1.13 0.78 0.027 2. BD ( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Br 7 1.23 0.79 0.028 2. BD ( 1)Al 1 -Cl 4 /121. BD*( 1)Al 2 -Cl 3 2.33 0.70 0.037 2. BD ( 1)Al 1 -Cl 4 /122. BD*( 1)Al 2 -Cl 4 0.89 0.70 0.023 2. BD ( 1)Al 1 -Cl 4 /123. BD*( 1)Al 2 -Cl 5 0.51 0.78 0.018 2. BD ( 1)Al 1 -Cl 4 /124. BD*( 1)Al 2 -Br 8 0.81 0.79 0.023 3. BD ( 1)Al 1 -Cl 6 / 57. RY*( 3)Al 1 0.90 1.10 0.028 3. BD ( 1)Al 1 -Cl 6 /117. BD*( 1)Al 1 -Cl 3 1.75 0.75 0.033 3. BD ( 1)Al 1 -Cl 6 /118. BD*( 1)Al 1 -Cl 4 1.75 0.75 0.033 3. BD ( 1)Al 1 -Cl 6 /120. BD*( 1)Al 1 -Br 7 0.91 0.84 0.025 4. BD ( 1)Al 1 -Br 7 /117. BD*( 1)Al 1 -Cl 3 2.73 0.58 0.036 4. BD ( 1)Al 1 -Br 7 /118. BD*( 1)Al 1 -Cl 4 2.73 0.58 0.036 4. BD ( 1)Al 1 -Br 7 /119. BD*( 1)Al 1 -Cl 6 1.85 0.66 0.032 5. BD ( 1)Al 2 -Cl 3 / 61. RY*( 7)Al 1 0.53 0.88 0.019 5. BD ( 1)Al 2 -Cl 3 / 65. RY*( 2)Al 2 0.54 1.06 0.021 5. BD ( 1)Al 2 -Cl 3 /117. BD*( 1)Al 1 -Cl 3 0.89 0.70 0.023 5. BD ( 1)Al 2 -Cl 3 /118. BD*( 1)Al 1 -Cl 4 2.33 0.70 0.037 5. BD ( 1)Al 2 -Cl 3 /119. BD*( 1)Al 1 -Cl 6 0.51 0.78 0.018 5. BD ( 1)Al 2 -Cl 3 /120. BD*( 1)Al 1 -Br 7 0.81 0.79 0.023 5. BD ( 1)Al 2 -Cl 3 /122. BD*( 1)Al 2 -Cl 4 2.86 0.70 0.041 5. BD ( 1)Al 2 -Cl 3 /123. BD*( 1)Al 2 -Cl 5 1.13 0.78 0.027 5. BD ( 1)Al 2 -Cl 3 /124. BD*( 1)Al 2 -Br 8 1.23 0.79 0.028 6. BD ( 1)Al 2 -Cl 4 / 61. RY*( 7)Al 1 0.53 0.88 0.019 6. BD ( 1)Al 2 -Cl 4 / 65. RY*( 2)Al 2 0.54 1.06 0.021 6. BD ( 1)Al 2 -Cl 4 /117. BD*( 1)Al 1 -Cl 3 2.33 0.70 0.037 6. BD ( 1)Al 2 -Cl 4 /118. BD*( 1)Al 1 -Cl 4 0.89 0.70 0.023 6. BD ( 1)Al 2 -Cl 4 /119. BD*( 1)Al 1 -Cl 6 0.51 0.78 0.018 6. BD ( 1)Al 2 -Cl 4 /120. BD*( 1)Al 1 -Br 7 0.81 0.79 0.023 6. BD ( 1)Al 2 -Cl 4 /121. BD*( 1)Al 2 -Cl 3 2.86 0.70 0.041 6. BD ( 1)Al 2 -Cl 4 /123. BD*( 1)Al 2 -Cl 5 1.13 0.78 0.027 6. BD ( 1)Al 2 -Cl 4 /124. BD*( 1)Al 2 -Br 8 1.23 0.79 0.028 7. BD ( 1)Al 2 -Cl 5 / 66. RY*( 3)Al 2 0.90 1.10 0.028 7. BD ( 1)Al 2 -Cl 5 /121. BD*( 1)Al 2 -Cl 3 1.75 0.75 0.033 7. BD ( 1)Al 2 -Cl 5 /122. BD*( 1)Al 2 -Cl 4 1.75 0.75 0.033 7. BD ( 1)Al 2 -Cl 5 /124. BD*( 1)Al 2 -Br 8 0.91 0.84 0.025 8. BD ( 1)Al 2 -Br 8 /121. BD*( 1)Al 2 -Cl 3 2.73 0.58 0.036 8. BD ( 1)Al 2 -Br 8 /122. BD*( 1)Al 2 -Cl 4 2.73 0.58 0.036 8. BD ( 1)Al 2 -Br 8 /123. BD*( 1)Al 2 -Cl 5 1.85 0.66 0.032 10. CR ( 2)Al 1 /121. BD*( 1)Al 2 -Cl 3 0.94 4.80 0.062 10. CR ( 2)Al 1 /122. BD*( 1)Al 2 -Cl 4 0.94 4.80 0.062 15. CR ( 2)Al 2 /117. BD*( 1)Al 1 -Cl 3 0.94 4.80 0.062 15. CR ( 2)Al 2 /118. BD*( 1)Al 1 -Cl 4 0.94 4.80 0.062 20. CR ( 2)Cl 3 / 55. RY*( 1)Al 1 0.51 10.44 0.065 20. CR ( 2)Cl 3 / 56. RY*( 2)Al 1 0.73 10.45 0.079 20. CR ( 2)Cl 3 / 64. RY*( 1)Al 2 0.51 10.44 0.065 20. CR ( 2)Cl 3 / 65. RY*( 2)Al 2 0.73 10.45 0.079 25. CR ( 2)Cl 4 / 55. RY*( 1)Al 1 0.51 10.44 0.065 25. CR ( 2)Cl 4 / 56. RY*( 2)Al 1 0.73 10.45 0.079 25. CR ( 2)Cl 4 / 64. RY*( 1)Al 2 0.51 10.44 0.065 25. CR ( 2)Cl 4 / 65. RY*( 2)Al 2 0.73 10.45 0.079 30. CR ( 2)Cl 5 / 64. RY*( 1)Al 2 0.54 10.17 0.066 30. CR ( 2)Cl 5 / 66. RY*( 3)Al 2 2.00 10.16 0.128 30. CR ( 2)Cl 5 / 69. RY*( 6)Al 2 0.65 10.07 0.072 35. CR ( 2)Cl 6 / 55. RY*( 1)Al 1 0.54 10.17 0.066 35. CR ( 2)Cl 6 / 57. RY*( 3)Al 1 2.00 10.16 0.128 35. CR ( 2)Cl 6 / 60. RY*( 6)Al 1 0.65 10.07 0.072 39. LP ( 1)Cl 3 / 55. RY*( 1)Al 1 0.54 1.19 0.023 39. LP ( 1)Cl 3 / 56. RY*( 2)Al 1 1.01 1.20 0.031 39. LP ( 1)Cl 3 / 64. RY*( 1)Al 2 0.54 1.19 0.023 39. LP ( 1)Cl 3 / 65. RY*( 2)Al 2 1.01 1.20 0.031 40. LP ( 2)Cl 3 /119. BD*( 1)Al 1 -Cl 6 2.94 0.51 0.035 40. LP ( 2)Cl 3 /120. BD*( 1)Al 1 -Br 7 3.14 0.51 0.036 40. LP ( 2)Cl 3 /123. BD*( 1)Al 2 -Cl 5 2.94 0.51 0.035 40. LP ( 2)Cl 3 /124. BD*( 1)Al 2 -Br 8 3.14 0.51 0.036 41. LP ( 1)Cl 4 / 55. RY*( 1)Al 1 0.54 1.19 0.023 41. LP ( 1)Cl 4 / 56. RY*( 2)Al 1 1.01 1.20 0.031 41. LP ( 1)Cl 4 / 64. RY*( 1)Al 2 0.54 1.19 0.023 41. LP ( 1)Cl 4 / 65. RY*( 2)Al 2 1.01 1.20 0.031 42. LP ( 2)Cl 4 /119. BD*( 1)Al 1 -Cl 6 2.94 0.51 0.035 42. LP ( 2)Cl 4 /120. BD*( 1)Al 1 -Br 7 3.14 0.51 0.036 42. LP ( 2)Cl 4 /123. BD*( 1)Al 2 -Cl 5 2.94 0.51 0.035 42. LP ( 2)Cl 4 /124. BD*( 1)Al 2 -Br 8 3.14 0.51 0.036 43. LP ( 1)Cl 5 / 64. RY*( 1)Al 2 0.60 1.28 0.025 43. LP ( 1)Cl 5 / 66. RY*( 3)Al 2 2.50 1.26 0.050 43. LP ( 1)Cl 5 / 69. RY*( 6)Al 2 0.91 1.17 0.029 43. LP ( 1)Cl 5 /124. BD*( 1)Al 2 -Br 8 1.23 1.00 0.032 44. LP ( 2)Cl 5 / 64. RY*( 1)Al 2 2.49 0.73 0.038 44. LP ( 2)Cl 5 / 66. RY*( 3)Al 2 0.72 0.72 0.020 44. LP ( 2)Cl 5 /113. RY*( 1)Br 8 0.65 4.03 0.047 44. LP ( 2)Cl 5 /116. RY*( 4)Br 8 0.82 16.07 0.104 44. LP ( 2)Cl 5 /121. BD*( 1)Al 2 -Cl 3 3.14 0.37 0.031 44. LP ( 2)Cl 5 /122. BD*( 1)Al 2 -Cl 4 3.14 0.37 0.031 44. LP ( 2)Cl 5 /124. BD*( 1)Al 2 -Br 8 7.37 0.45 0.052 45. LP ( 3)Cl 5 / 65. RY*( 2)Al 2 1.30 0.73 0.028 45. LP ( 3)Cl 5 / 67. RY*( 4)Al 2 1.92 0.75 0.034 45. LP ( 3)Cl 5 /121. BD*( 1)Al 2 -Cl 3 6.24 0.37 0.043 45. LP ( 3)Cl 5 /122. BD*( 1)Al 2 -Cl 4 6.24 0.37 0.043 46. LP ( 1)Cl 6 / 55. RY*( 1)Al 1 0.60 1.28 0.025 46. LP ( 1)Cl 6 / 57. RY*( 3)Al 1 2.50 1.26 0.050 46. LP ( 1)Cl 6 / 60. RY*( 6)Al 1 0.91 1.17 0.029 46. LP ( 1)Cl 6 /120. BD*( 1)Al 1 -Br 7 1.23 1.00 0.032 47. LP ( 2)Cl 6 / 55. RY*( 1)Al 1 2.49 0.73 0.038 47. LP ( 2)Cl 6 / 57. RY*( 3)Al 1 0.72 0.72 0.020 47. LP ( 2)Cl 6 /109. RY*( 1)Br 7 0.65 4.03 0.047 47. LP ( 2)Cl 6 /112. RY*( 4)Br 7 0.82 16.07 0.104 47. LP ( 2)Cl 6 /117. BD*( 1)Al 1 -Cl 3 3.14 0.37 0.031 47. LP ( 2)Cl 6 /118. BD*( 1)Al 1 -Cl 4 3.14 0.37 0.031 47. LP ( 2)Cl 6 /120. BD*( 1)Al 1 -Br 7 7.37 0.45 0.052 48. LP ( 3)Cl 6 / 56. RY*( 2)Al 1 1.30 0.73 0.028 48. LP ( 3)Cl 6 / 58. RY*( 4)Al 1 1.92 0.75 0.034 48. LP ( 3)Cl 6 /117. BD*( 1)Al 1 -Cl 3 6.24 0.37 0.043 48. LP ( 3)Cl 6 /118. BD*( 1)Al 1 -Cl 4 6.24 0.37 0.043 49. LP ( 1)Br 7 / 55. RY*( 1)Al 1 0.59 1.01 0.022 49. LP ( 1)Br 7 / 57. RY*( 3)Al 1 1.42 1.00 0.034 49. LP ( 1)Br 7 / 59. RY*( 5)Al 1 1.51 0.97 0.034 49. LP ( 1)Br 7 /109. RY*( 1)Br 7 0.66 4.32 0.048 49. LP ( 1)Br 7 /112. RY*( 4)Br 7 0.86 16.35 0.106 49. LP ( 1)Br 7 /119. BD*( 1)Al 1 -Cl 6 0.90 0.73 0.023 50. LP ( 2)Br 7 / 55. RY*( 1)Al 1 1.56 0.70 0.030 50. LP ( 2)Br 7 / 60. RY*( 6)Al 1 0.57 0.60 0.017 50. LP ( 2)Br 7 /117. BD*( 1)Al 1 -Cl 3 2.81 0.34 0.028 50. LP ( 2)Br 7 /118. BD*( 1)Al 1 -Cl 4 2.81 0.34 0.028 50. LP ( 2)Br 7 /119. BD*( 1)Al 1 -Cl 6 6.03 0.42 0.045 51. LP ( 3)Br 7 / 56. RY*( 2)Al 1 0.97 0.70 0.024 51. LP ( 3)Br 7 / 58. RY*( 4)Al 1 1.25 0.71 0.027 51. LP ( 3)Br 7 /117. BD*( 1)Al 1 -Cl 3 5.96 0.34 0.041 51. LP ( 3)Br 7 /118. BD*( 1)Al 1 -Cl 4 5.96 0.34 0.041 52. LP ( 1)Br 8 / 64. RY*( 1)Al 2 0.59 1.01 0.022 52. LP ( 1)Br 8 / 66. RY*( 3)Al 2 1.42 1.00 0.034 52. LP ( 1)Br 8 / 68. RY*( 5)Al 2 1.51 0.97 0.034 52. LP ( 1)Br 8 /113. RY*( 1)Br 8 0.66 4.32 0.048 52. LP ( 1)Br 8 /116. RY*( 4)Br 8 0.86 16.35 0.106 52. LP ( 1)Br 8 /123. BD*( 1)Al 2 -Cl 5 0.90 0.73 0.023 53. LP ( 2)Br 8 / 64. RY*( 1)Al 2 1.56 0.70 0.030 53. LP ( 2)Br 8 / 69. RY*( 6)Al 2 0.57 0.60 0.017 53. LP ( 2)Br 8 /121. BD*( 1)Al 2 -Cl 3 2.81 0.34 0.028 53. LP ( 2)Br 8 /122. BD*( 1)Al 2 -Cl 4 2.81 0.34 0.028 53. LP ( 2)Br 8 /123. BD*( 1)Al 2 -Cl 5 6.03 0.42 0.045 54. LP ( 3)Br 8 / 65. RY*( 2)Al 2 0.97 0.70 0.024 54. LP ( 3)Br 8 / 67. RY*( 4)Al 2 1.25 0.71 0.027 54. LP ( 3)Br 8 /121. BD*( 1)Al 2 -Cl 3 5.96 0.34 0.041 54. LP ( 3)Br 8 /122. BD*( 1)Al 2 -Cl 4 5.96 0.34 0.041 117. BD*( 1)Al 1 -Cl 3 / 55. RY*( 1)Al 1 1.29 0.36 0.068 117. BD*( 1)Al 1 -Cl 3 / 56. RY*( 2)Al 1 3.19 0.36 0.108 117. BD*( 1)Al 1 -Cl 3 / 75. RY*( 3)Cl 3 0.65 1.01 0.088 117. BD*( 1)Al 1 -Cl 3 /119. BD*( 1)Al 1 -Cl 6 1.83 0.08 0.034 117. BD*( 1)Al 1 -Cl 3 /120. BD*( 1)Al 1 -Br 7 2.78 0.09 0.043 118. BD*( 1)Al 1 -Cl 4 / 55. RY*( 1)Al 1 1.29 0.36 0.068 118. BD*( 1)Al 1 -Cl 4 / 56. RY*( 2)Al 1 3.19 0.36 0.108 118. BD*( 1)Al 1 -Cl 4 / 84. RY*( 3)Cl 4 0.65 1.01 0.088 118. BD*( 1)Al 1 -Cl 4 /119. BD*( 1)Al 1 -Cl 6 1.83 0.08 0.034 118. BD*( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Br 7 2.78 0.09 0.043 121. BD*( 1)Al 2 -Cl 3 / 64. RY*( 1)Al 2 1.29 0.36 0.068 121. BD*( 1)Al 2 -Cl 3 / 65. RY*( 2)Al 2 3.19 0.36 0.108 121. BD*( 1)Al 2 -Cl 3 / 75. RY*( 3)Cl 3 0.65 1.01 0.088 121. BD*( 1)Al 2 -Cl 3 /123. BD*( 1)Al 2 -Cl 5 1.83 0.08 0.034 121. BD*( 1)Al 2 -Cl 3 /124. BD*( 1)Al 2 -Br 8 2.78 0.09 0.043 122. BD*( 1)Al 2 -Cl 4 / 64. RY*( 1)Al 2 1.29 0.36 0.068 122. BD*( 1)Al 2 -Cl 4 / 65. RY*( 2)Al 2 3.19 0.36 0.108 122. BD*( 1)Al 2 -Cl 4 / 84. RY*( 3)Cl 4 0.65 1.01 0.088 122. BD*( 1)Al 2 -Cl 4 /123. BD*( 1)Al 2 -Cl 5 1.83 0.08 0.034 122. BD*( 1)Al 2 -Cl 4 /124. BD*( 1)Al 2 -Br 8 2.78 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 3 1.96822 -0.67336 118(g),122(v),120(g),119(g) 121(g),124(v),56(g),70(v) 123(v) 2. BD ( 1)Al 1 -Cl 4 1.96822 -0.67336 117(g),121(v),120(g),119(g) 122(g),124(v),56(g),70(v) 123(v) 3. BD ( 1)Al 1 -Cl 6 1.97669 -0.72682 117(g),118(g),120(g),57(g) 4. BD ( 1)Al 1 -Br 7 1.96926 -0.55262 117(g),118(g),119(g) 5. BD ( 1)Al 2 -Cl 3 1.96822 -0.67336 122(g),118(v),124(g),123(g) 117(g),120(v),65(g),61(v) 119(v) 6. BD ( 1)Al 2 -Cl 4 1.96822 -0.67336 121(g),117(v),124(g),123(g) 118(g),120(v),65(g),61(v) 119(v) 7. BD ( 1)Al 2 -Cl 5 1.97669 -0.72682 121(g),122(g),124(g),66(g) 8. BD ( 1)Al 2 -Br 8 1.96926 -0.55262 121(g),122(g),123(g) 9. CR ( 1)Al 1 2.00000 -55.60910 10. CR ( 2)Al 1 1.99943 -4.77095 121(v),122(v) 11. CR ( 3)Al 1 1.99996 -2.79911 12. CR ( 4)Al 1 1.99992 -2.80167 13. CR ( 5)Al 1 1.99991 -2.80335 14. CR ( 1)Al 2 2.00000 -55.60910 15. CR ( 2)Al 2 1.99943 -4.77095 117(v),118(v) 16. CR ( 3)Al 2 1.99996 -2.79911 17. CR ( 4)Al 2 1.99992 -2.80167 18. CR ( 5)Al 2 1.99991 -2.80335 19. CR ( 1)Cl 3 2.00000 -100.72246 20. CR ( 2)Cl 3 1.99979 -10.05780 56(v),65(v),55(v),64(v) 21. CR ( 3)Cl 3 1.99999 -7.27667 22. CR ( 4)Cl 3 1.99994 -7.28053 23. CR ( 5)Cl 3 1.99997 -7.27989 24. CR ( 1)Cl 4 2.00000 -100.72246 25. CR ( 2)Cl 4 1.99979 -10.05780 56(v),65(v),55(v),64(v) 26. CR ( 3)Cl 4 1.99999 -7.27667 27. CR ( 4)Cl 4 1.99994 -7.28053 28. CR ( 5)Cl 4 1.99997 -7.27989 29. CR ( 1)Cl 5 2.00000 -100.87468 30. CR ( 2)Cl 5 1.99977 -9.78152 66(v),69(v),64(v) 31. CR ( 3)Cl 5 1.99995 -7.22519 32. CR ( 4)Cl 5 1.99997 -7.22286 33. CR ( 5)Cl 5 1.99999 -7.22204 34. CR ( 1)Cl 6 2.00000 -100.87468 35. CR ( 2)Cl 6 1.99977 -9.78152 57(v),60(v),55(v) 36. CR ( 3)Cl 6 1.99995 -7.22519 37. CR ( 4)Cl 6 1.99997 -7.22286 38. CR ( 5)Cl 6 1.99999 -7.22204 39. LP ( 1)Cl 3 1.98241 -0.80921 56(v),65(v),55(v),64(v) 40. LP ( 2)Cl 3 1.95290 -0.39712 120(v),124(v),119(v),123(v) 41. LP ( 1)Cl 4 1.98241 -0.80921 56(v),65(v),55(v),64(v) 42. LP ( 2)Cl 4 1.95290 -0.39712 120(v),124(v),119(v),123(v) 43. LP ( 1)Cl 5 1.98350 -0.89062 66(v),124(v),69(v),64(v) 44. LP ( 2)Cl 5 1.93151 -0.34143 124(v),121(v),122(v),64(v) 116(r),66(v),113(r) 45. LP ( 3)Cl 5 1.92446 -0.34348 121(v),122(v),67(v),65(v) 46. LP ( 1)Cl 6 1.98350 -0.89062 57(v),120(v),60(v),55(v) 47. LP ( 2)Cl 6 1.93151 -0.34143 120(v),117(v),118(v),55(v) 112(r),57(v),109(r) 48. LP ( 3)Cl 6 1.92446 -0.34348 117(v),118(v),58(v),56(v) 49. LP ( 1)Br 7 1.97995 -0.62596 59(v),57(v),119(v),112(g) 109(g),55(v) 50. LP ( 2)Br 7 1.92810 -0.31079 119(v),117(v),118(v),55(v) 60(v) 51. LP ( 3)Br 7 1.91963 -0.31211 117(v),118(v),58(v),56(v) 52. LP ( 1)Br 8 1.97995 -0.62596 68(v),66(v),123(v),116(g) 113(g),64(v) 53. LP ( 2)Br 8 1.92810 -0.31079 123(v),121(v),122(v),64(v) 69(v) 54. LP ( 3)Br 8 1.91963 -0.31211 121(v),122(v),67(v),65(v) 55. RY*( 1)Al 1 0.02591 0.38565 56. RY*( 2)Al 1 0.02301 0.39081 57. RY*( 3)Al 1 0.02014 0.37411 58. RY*( 4)Al 1 0.00828 0.40269 59. RY*( 5)Al 1 0.00520 0.34107 60. RY*( 6)Al 1 0.00311 0.28437 61. RY*( 7)Al 1 0.00206 0.21000 62. RY*( 8)Al 1 0.00187 0.36922 63. RY*( 9)Al 1 0.00068 0.19473 64. RY*( 1)Al 2 0.02591 0.38565 65. RY*( 2)Al 2 0.02301 0.39081 66. RY*( 3)Al 2 0.02014 0.37411 67. RY*( 4)Al 2 0.00828 0.40269 68. RY*( 5)Al 2 0.00520 0.34107 69. RY*( 6)Al 2 0.00311 0.28437 70. RY*( 7)Al 2 0.00206 0.21000 71. RY*( 8)Al 2 0.00187 0.36922 72. RY*( 9)Al 2 0.00068 0.19473 73. RY*( 1)Cl 3 0.00039 0.75241 74. RY*( 2)Cl 3 0.00035 0.76805 75. RY*( 3)Cl 3 0.00026 1.03288 76. RY*( 4)Cl 3 0.00026 0.80510 77. RY*( 5)Cl 3 0.00018 0.69499 78. RY*( 6)Cl 3 0.00014 0.63284 79. RY*( 7)Cl 3 0.00014 0.67196 80. RY*( 8)Cl 3 0.00005 0.52118 81. RY*( 9)Cl 3 0.00002 0.77064 82. RY*( 1)Cl 4 0.00039 0.75241 83. RY*( 2)Cl 4 0.00035 0.76805 84. RY*( 3)Cl 4 0.00026 1.03288 85. RY*( 4)Cl 4 0.00026 0.80510 86. RY*( 5)Cl 4 0.00018 0.69499 87. RY*( 6)Cl 4 0.00014 0.63284 88. RY*( 7)Cl 4 0.00014 0.67196 89. RY*( 8)Cl 4 0.00005 0.52118 90. RY*( 9)Cl 4 0.00002 0.77064 91. RY*( 1)Cl 5 0.00027 0.79704 92. RY*( 2)Cl 5 0.00015 0.89429 93. RY*( 3)Cl 5 0.00011 0.64804 94. RY*( 4)Cl 5 0.00012 0.57319 95. RY*( 5)Cl 5 0.00007 0.75527 96. RY*( 6)Cl 5 0.00004 0.71852 97. RY*( 7)Cl 5 0.00001 0.84359 98. RY*( 8)Cl 5 0.00001 0.75044 99. RY*( 9)Cl 5 0.00001 0.80518 100. RY*( 1)Cl 6 0.00027 0.79704 101. RY*( 2)Cl 6 0.00015 0.89429 102. RY*( 3)Cl 6 0.00011 0.64804 103. RY*( 4)Cl 6 0.00012 0.57319 104. RY*( 5)Cl 6 0.00007 0.75527 105. RY*( 6)Cl 6 0.00004 0.71852 106. RY*( 7)Cl 6 0.00001 0.84359 107. RY*( 8)Cl 6 0.00001 0.75044 108. RY*( 9)Cl 6 0.00001 0.80518 109. RY*( 1)Br 7 0.00007 3.69147 110. RY*( 2)Br 7 0.00005 0.80706 111. RY*( 3)Br 7 0.00004 0.55471 112. RY*( 4)Br 7 0.00001 15.72375 113. RY*( 1)Br 8 0.00007 3.69147 114. RY*( 2)Br 8 0.00005 0.80706 115. RY*( 3)Br 8 0.00004 0.55471 116. RY*( 4)Br 8 0.00001 15.72375 117. BD*( 1)Al 1 -Cl 3 0.13488 0.02581 121(g),118(g),122(v),56(g) 120(g),119(g),55(g),75(g) 118. BD*( 1)Al 1 -Cl 4 0.13488 0.02581 122(g),117(g),121(v),56(g) 120(g),119(g),55(g),84(g) 119. BD*( 1)Al 1 -Cl 6 0.07899 0.10877 120. BD*( 1)Al 1 -Br 7 0.07480 0.11261 121. BD*( 1)Al 2 -Cl 3 0.13488 0.02581 117(g),122(g),118(v),65(g) 124(g),123(g),64(g),75(g) 122. BD*( 1)Al 2 -Cl 4 0.13488 0.02581 118(g),121(g),117(v),65(g) 124(g),123(g),64(g),84(g) 123. BD*( 1)Al 2 -Cl 5 0.07899 0.10877 124. BD*( 1)Al 2 -Br 8 0.07480 0.11261 ------------------------------- Total Lewis 162.96685 ( 99.3700%) Valence non-Lewis 0.84712 ( 0.5165%) Rydberg non-Lewis 0.18603 ( 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 --- -1.2316 -0.9577 0.0023 0.0024 0.0027 2.9388 Low frequencies --- 18.3248 49.2664 72.8875 Diagonal vibrational polarizability: 71.2175022 98.6809542 41.1825863 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 -- 18.3248 49.2664 72.8875 Red. masses -- 43.7753 46.9746 52.2015 Frc consts -- 0.0087 0.0672 0.1634 IR Inten -- 0.4665 0.0747 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 0.37 0.11 0.00 0.00 0.00 0.17 0.00 0.00 0.07 4 17 0.37 0.11 0.00 0.00 0.00 0.17 0.00 0.00 -0.07 5 17 -0.11 0.46 0.00 0.00 0.00 0.55 -0.33 0.35 0.00 6 17 -0.11 0.46 0.00 0.00 0.00 0.55 0.33 -0.35 0.00 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 -- 104.9554 109.3382 117.5414 Red. masses -- 39.5298 36.5427 34.6900 Frc consts -- 0.2566 0.2574 0.2824 IR Inten -- 0.0000 0.0000 8.6338 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 0.00 0.04 0.64 -0.10 0.00 0.00 0.00 0.45 4 17 0.00 0.00 -0.04 -0.64 0.10 0.00 0.00 0.00 0.45 5 17 0.00 0.59 0.00 0.00 0.00 -0.22 0.00 0.00 -0.42 6 17 0.00 -0.59 0.00 0.00 0.00 0.22 0.00 0.00 -0.42 7 35 -0.22 0.14 0.00 0.00 0.00 -0.14 0.00 0.00 -0.13 8 35 0.22 -0.14 0.00 0.00 0.00 0.14 0.00 0.00 -0.13 7 8 9 BU BG BU Frequencies -- 119.6689 157.3392 159.4543 Red. masses -- 37.6722 31.3077 39.3998 Frc consts -- 0.3179 0.4566 0.5902 IR Inten -- 12.7451 0.0000 6.3632 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 -0.06 0.32 0.00 -0.07 -0.38 0.00 0.56 -0.07 0.00 4 17 -0.06 0.32 0.00 0.07 0.38 0.00 0.56 -0.07 0.00 5 17 0.42 -0.28 0.00 0.00 0.00 0.27 -0.06 -0.29 0.00 6 17 0.42 -0.28 0.00 0.00 0.00 -0.27 -0.06 -0.29 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 -- 191.7002 263.4985 279.8465 Red. masses -- 36.5461 31.0001 37.8709 Frc consts -- 0.7913 1.2681 1.7474 IR Inten -- 0.0000 0.0000 29.1495 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 0.00 0.00 0.27 0.00 0.50 0.00 0.06 0.51 0.00 4 17 0.00 0.00 -0.27 0.00 -0.50 0.00 0.06 0.51 0.00 5 17 0.43 0.10 0.00 0.00 0.00 -0.04 -0.32 -0.21 0.00 6 17 -0.43 -0.10 0.00 0.00 0.00 0.04 -0.32 -0.21 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 -- 307.7163 413.0038 421.0527 Red. masses -- 36.4771 29.3562 30.1932 Frc consts -- 2.0350 2.9502 3.1538 IR Inten -- 0.0000 149.1885 437.9615 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 0.00 0.00 0.63 0.00 0.00 -0.38 0.02 -0.21 0.00 4 17 0.00 0.00 -0.63 0.00 0.00 -0.38 0.02 -0.21 0.00 5 17 -0.20 -0.14 0.00 0.00 0.00 -0.04 -0.13 -0.09 0.00 6 17 0.20 0.14 0.00 0.00 0.00 -0.04 -0.13 -0.09 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 -- 459.2272 574.6532 579.5294 Red. masses -- 29.6313 29.3904 29.3571 Frc consts -- 3.6818 5.7183 5.8092 IR Inten -- 0.0000 0.0000 316.0980 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 0.00 0.00 0.19 0.00 0.00 0.03 -0.02 -0.01 0.00 4 17 0.00 0.00 -0.19 0.00 0.00 -0.03 -0.02 -0.01 0.00 5 17 0.07 0.06 0.00 0.32 0.17 0.00 -0.31 -0.16 0.00 6 17 -0.07 -0.06 0.00 -0.32 -0.17 0.00 -0.31 -0.16 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 -- 2893.972577968.927319539.30989 X -0.39902 0.91694 0.00000 Y 0.91694 0.39902 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) 0.02993 0.01087 0.00908 Rotational constants (GHZ): 0.62362 0.22647 0.18919 Zero-point vibrational energy 26311.9 (Joules/Mol) 6.28869 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.37 70.88 104.87 151.01 157.31 (Kelvin) 169.12 172.18 226.38 229.42 275.81 379.12 402.64 442.73 594.22 605.80 660.72 826.80 833.81 Zero-point correction= 0.010022 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023511 Thermal correction to Gibbs Free Energy= -0.033461 Sum of electronic and zero-point Energies= -2352.406279 Sum of electronic and thermal Energies= -2352.393734 Sum of electronic and thermal Enthalpies= -2352.392789 Sum of electronic and thermal Free Energies= -2352.449762 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.763 119.908 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.375 Vibrational 12.384 30.801 44.067 Vibration 1 0.593 1.986 6.808 Vibration 2 0.595 1.978 4.847 Vibration 3 0.599 1.967 4.074 Vibration 4 0.605 1.945 3.360 Vibration 5 0.606 1.942 3.281 Vibration 6 0.608 1.935 3.140 Vibration 7 0.609 1.933 3.106 Vibration 8 0.621 1.894 2.582 Vibration 9 0.621 1.892 2.556 Vibration 10 0.634 1.851 2.211 Vibration 11 0.670 1.740 1.638 Vibration 12 0.680 1.711 1.535 Vibration 13 0.698 1.659 1.375 Vibration 14 0.777 1.442 0.916 Vibration 15 0.784 1.424 0.888 Vibration 16 0.817 1.340 0.768 Vibration 17 0.931 1.086 0.495 Vibration 18 0.936 1.076 0.486 Q Log10(Q) Ln(Q) Total Bot 0.245984D+16 15.390907 35.438872 Total V=0 0.100125D+21 20.000544 46.052955 Vib (Bot) 0.357451D+01 0.553217 1.273829 Vib (Bot) 1 0.113047D+02 1.053260 2.425221 Vib (Bot) 2 0.419633D+01 0.622869 1.434209 Vib (Bot) 3 0.282848D+01 0.451552 1.039738 Vib (Bot) 4 0.195346D+01 0.290805 0.669603 Vib (Bot) 5 0.187346D+01 0.272644 0.627785 Vib (Bot) 6 0.173958D+01 0.240445 0.553644 Vib (Bot) 7 0.170782D+01 0.232443 0.535219 Vib (Bot) 8 0.128595D+01 0.109223 0.251494 Vib (Bot) 9 0.126807D+01 0.103144 0.237497 Vib (Bot) 10 0.104338D+01 0.018443 0.042466 Vib (Bot) 11 0.735851D+00 -0.133210 -0.306727 Vib (Bot) 12 0.687082D+00 -0.162992 -0.375302 Vib (Bot) 13 0.615316D+00 -0.210902 -0.485619 Vib (Bot) 14 0.427414D+00 -0.369151 -0.850001 Vib (Bot) 15 0.416689D+00 -0.380188 -0.875415 Vib (Bot) 16 0.370616D+00 -0.431076 -0.992590 Vib (Bot) 17 0.266591D+00 -0.574155 -1.322040 Vib (Bot) 18 0.263065D+00 -0.579937 -1.335354 Vib (V=0) 0.145497D+06 5.162855 11.887912 Vib (V=0) 1 0.118158D+02 1.072463 2.469436 Vib (V=0) 2 0.472601D+01 0.674494 1.553081 Vib (V=0) 3 0.337233D+01 0.527930 1.215604 Vib (V=0) 4 0.251644D+01 0.400786 0.922844 Vib (V=0) 5 0.243903D+01 0.387217 0.891601 Vib (V=0) 6 0.231001D+01 0.363614 0.837253 Vib (V=0) 7 0.227951D+01 0.357842 0.823961 Vib (V=0) 8 0.187973D+01 0.274096 0.631128 Vib (V=0) 9 0.186309D+01 0.270233 0.622234 Vib (V=0) 10 0.165700D+01 0.219322 0.505007 Vib (V=0) 11 0.138965D+01 0.142905 0.329052 Vib (V=0) 12 0.134975D+01 0.130254 0.299922 Vib (V=0) 13 0.129285D+01 0.111549 0.256850 Vib (V=0) 14 0.115779D+01 0.063628 0.146510 Vib (V=0) 15 0.115087D+01 0.061026 0.140517 Vib (V=0) 16 0.112238D+01 0.050140 0.115451 Vib (V=0) 17 0.106663D+01 0.028014 0.064505 Vib (V=0) 18 0.106498D+01 0.027342 0.062957 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.265474D+07 6.424022 14.791857 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000075727 0.000033439 0.000000000 2 13 -0.000075727 -0.000033439 0.000000000 3 17 0.000000000 0.000000000 -0.000024977 4 17 0.000000000 0.000000000 0.000024977 5 17 0.000049680 -0.000010783 0.000000000 6 17 -0.000049680 0.000010783 0.000000000 7 35 -0.000000659 0.000011605 0.000000000 8 35 0.000000659 -0.000011605 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075727 RMS 0.000029149 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 --- 0.00060 0.00480 0.01078 0.01692 0.01724 Eigenvalues --- 0.01933 0.02245 0.02990 0.03861 0.05390 Eigenvalues --- 0.08333 0.11731 0.13748 0.19243 0.23286 Eigenvalues --- 0.26917 0.38113 0.38931 Angle between quadratic step and forces= 59.63 degrees. ClnCor: largest displacement from symmetrization is 8.40D-10 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.17D-19 for atom 2. TrRot= 0.000000 0.000000 0.000000 0.000026 0.000000 0.000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00008 0.00000 0.00108 0.00092 0.00092 Y1 3.06583 0.00003 0.00000 0.00082 0.00082 3.06665 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 -0.00008 0.00000 -0.00108 -0.00092 -0.00092 Y2 -3.06583 -0.00003 0.00000 -0.00082 -0.00082 -3.06665 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 3.07614 -0.00002 0.00000 -0.00064 -0.00064 3.07550 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -3.07614 0.00002 0.00000 0.00064 0.00064 -3.07550 X5 -3.47108 0.00005 0.00000 0.00023 0.00048 -3.47060 Y5 -4.96578 -0.00001 0.00000 -0.00259 -0.00277 -4.96854 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 3.47108 -0.00005 0.00000 -0.00023 -0.00048 3.47060 Y6 4.96578 0.00001 0.00000 0.00259 0.00277 4.96854 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -3.73134 0.00000 0.00000 0.00122 0.00096 -3.73038 Y7 5.19965 0.00001 0.00000 0.00132 0.00113 5.20078 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 3.73134 0.00000 0.00000 -0.00122 -0.00096 3.73038 Y8 -5.19965 -0.00001 0.00000 -0.00132 -0.00113 -5.20078 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002770 0.001800 NO RMS Displacement 0.001001 0.001200 YES Predicted change in Energy=-1.799247D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-107|Freq|RB3LYP|Gen|Al2Br2Cl4|AC5116|18-May -2018|0||# freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput int egral=grid=ultrafine pseudo=read||Al2Br2Cl4 Freq 6-31G/LanLDZ||0,1|Al, 0.,1.622367,0.|Al,0.,-1.622367,0.|Cl,0.,0.,1.627823|Cl,0.,0.,-1.627823 |Cl,-1.836817,-2.627775,0.|Cl,1.836817,2.627775,0.|Br,-1.974541,2.7515 34,0.|Br,1.974541,-2.751534,0.||Version=EM64W-G09RevD.01|State=1-AG|HF =-2352.4163008|RMSD=7.931e-009|RMSF=2.915e-005|ZeroPoint=0.0100217|The rmal=0.0225673|Dipole=0.,0.,0.|DipoleDeriv=1.8909253,-0.0234056,0.,-0. 0700243,2.2728628,0.,0.,0.,1.3039716,1.8909253,-0.0234056,0.,-0.070024 3,2.2728628,0.,0.,0.,1.3039716,-0.3139759,0.0342936,0.,0.0712922,-1.15 01432,0.,0.,0.,-0.7026505,-0.3139759,0.0342936,0.,0.0712922,-1.1501432 ,0.,0.,0.,-0.7026505,-0.8459582,-0.3142392,0.,-0.2237332,-0.584488,0., 0.,0.,-0.3120788,-0.8459582,-0.3142392,0.,-0.2237332,-0.584488,0.,0.,0 .,-0.3120788,-0.7309912,0.3033512,0.,0.2224653,-0.5382316,0.,0.,0.,-0. 2892423,-0.7309912,0.3033512,0.,0.2224653,-0.5382316,0.,0.,0.,-0.28924 23|Polar=118.8637282,-9.4959752,117.533956,0.,0.,78.1920149|PG=C02H [C 2(Cl1.Cl1),SGH(Al2Br2Cl2)]|NImag=0||0.23905533,0.01221313,0.15601227,0 .,0.,0.07908031,0.00565269,0.00014625,0.,0.23905533,0.00014625,-0.0230 6254,0.,0.01221313,0.15601227,0.,0.,0.03628128,0.,0.,0.07908031,-0.009 30591,0.00025644,-0.00010118,-0.00930591,0.00025644,0.00010118,0.01663 161,0.00018507,-0.02961795,0.01429448,0.00018507,-0.02961795,-0.014294 48,0.00046923,0.06989223,0.00002602,0.02442033,-0.04481427,-0.00002602 ,-0.02442033,-0.04481427,0.,0.,0.10634818,-0.00930591,0.00025644,0.000 10118,-0.00930591,0.00025644,-0.00010118,0.00386739,-0.00001369,0.,0.0 1663161,0.00018507,-0.02961795,-0.01429448,0.00018507,-0.02961795,0.01 429448,-0.00001369,0.00772414,0.,0.00046923,0.06989223,-0.00002602,-0. 02442033,-0.04481427,0.00002602,0.02442033,-0.04481427,0.,0.,-0.020555 83,0.,0.,0.10634818,-0.00154563,0.00260552,0.,-0.12636743,-0.06118527, 0.,-0.00046885,-0.00404526,-0.00076498,-0.00046885,-0.00404526,0.00076 498,0.13499414,-0.00000329,0.00315171,0.,-0.06237052,-0.04347753,0.,-0 .00438788,-0.00483917,-0.00237721,-0.00438788,-0.00483917,0.00237721,0 .06924483,0.04923086,0.,0.,-0.00460452,0.,0.,-0.00913350,-0.00289917,- 0.00539052,0.00101385,0.00289917,0.00539052,0.00101385,0.,0.,0.0080392 7,-0.12636743,-0.06118527,0.,-0.00154563,0.00260552,0.,-0.00046885,-0. 00404526,0.00076498,-0.00046885,-0.00404526,-0.00076498,-0.00004202,-0 .00056403,0.,0.13499414,-0.06237052,-0.04347753,0.,-0.00000329,0.00315 171,0.,-0.00438788,-0.00483917,0.00237721,-0.00438788,-0.00483917,-0.0 0237721,-0.00056403,-0.00065911,0.,0.06924483,0.04923086,0.,0.,-0.0091 3350,0.,0.,-0.00460452,0.00289917,0.00539052,0.00101385,-0.00289917,-0 .00539052,0.00101385,0.,0.,0.00068623,0.,0.,0.00803927,-0.09692777,0.0 4814318,0.,-0.00125537,-0.00243568,0.,-0.00047474,0.00363242,-0.000596 62,-0.00047474,0.00363242,0.00059662,0.00093369,0.00048393,0.,-0.00703 505,0.00198486,0.,0.10535186,0.04963963,-0.03612253,0.,0.00000466,0.00 273452,0.,0.00390368,-0.00435107,0.00200600,0.00390368,-0.00435107,-0. 00200600,-0.00044462,-0.00060069,0.,-0.00156590,0.00203310,0.,-0.05590 427,0.04118281,0.,0.,-0.00800717,0.,0.,-0.00398787,-0.00256577,0.00481 520,0.00090424,0.00256577,-0.00481520,0.00090424,0.,0.,0.00047730,0.,0 .,0.00250751,0.,0.,0.00666754,-0.00125537,-0.00243568,0.,-0.09692777,0 .04814318,0.,-0.00047474,0.00363242,0.00059662,-0.00047474,0.00363242, -0.00059662,-0.00703505,0.00198486,0.,0.00093369,0.00048393,0.,-0.0001 1788,0.00046314,0.,0.10535186,0.00000466,0.00273452,0.,0.04963963,-0.0 3612253,0.,0.00390368,-0.00435107,-0.00200600,0.00390368,-0.00435107,0 .00200600,-0.00156590,0.00203310,0.,-0.00044462,-0.00060069,0.,0.00046 314,-0.00052507,0.,-0.05590427,0.04118281,0.,0.,-0.00398787,0.,0.,-0.0 0800717,0.00256577,-0.00481520,0.00090424,-0.00256577,0.00481520,0.000 90424,0.,0.,0.00250751,0.,0.,0.00047730,0.,0.,0.00053421,0.,0.,0.00666 754||-0.00007573,-0.00003344,0.,0.00007573,0.00003344,0.,0.,0.,0.00002 498,0.,0.,-0.00002498,-0.00004968,0.00001078,0.,0.00004968,-0.00001078 ,0.,0.00000066,-0.00001160,0.,-0.00000066,0.00001160,0.|||@ EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 18 12:28:12 2018.