Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6872. 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 24-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\AL2CL4BR2_OPT_BrTerm_JWY17.c hk 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; --------------------- Al2Cl4Br2 Opt Term Br --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -2.24212 -0.00006 0. Al 1.00411 -0.00002 -0.00007 Br 2.11639 -1.98631 -0.00004 Cl -0.6225 -0.00002 1.62737 Cl -3.26128 -1.82779 -0.00028 Cl -0.62234 0.00021 -1.62744 Cl -3.26125 1.82758 -0.00008 Br 2.11617 1.98636 0.00028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.242121 -0.000062 -0.000001 2 13 0 1.004109 -0.000018 -0.000070 3 35 0 2.116386 -1.986314 -0.000042 4 17 0 -0.622503 -0.000021 1.627366 5 17 0 -3.261277 -1.827792 -0.000282 6 17 0 -0.622336 0.000205 -1.627438 7 17 0 -3.261247 1.827583 -0.000076 8 35 0 2.116166 1.986356 0.000277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246230 0.000000 3 Br 4.789758 2.276517 0.000000 4 Cl 2.295972 2.300959 3.754375 0.000000 5 Cl 2.092672 4.640504 5.379999 3.599043 0.000000 6 Cl 2.296139 2.300793 3.754367 3.254804 3.599058 7 Cl 2.092583 4.640408 6.592780 3.598843 3.655375 8 Br 4.789627 2.276478 3.972670 3.754120 6.592770 6 7 8 6 Cl 0.000000 7 Cl 3.598815 0.000000 8 Br 3.754150 5.379756 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.242121 0.000062 0.000001 2 13 0 1.004109 0.000018 0.000070 3 35 0 2.116386 1.986314 0.000042 4 17 0 -0.622503 0.000021 -1.627366 5 17 0 -3.261277 1.827792 0.000282 6 17 0 -0.622336 -0.000205 1.627438 7 17 0 -3.261247 -1.827583 0.000076 8 35 0 2.116166 -1.986356 -0.000277 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4851962 0.2771468 0.2025849 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 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 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.5964447028 Hartrees. Warning! Br atom 3 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.66D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2352.41634370 A.U. after 11 cycles NFock= 11 Conv=0.70D-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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=31162673. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 1.09D+02 4.97D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 1.05D+01 8.61D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.97D-01 9.71D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 6.52D-03 2.77D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 6.90D-06 6.48D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 9.19D-09 1.75D-05. 7 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.06D-11 6.18D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.39D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 153 with 27 vectors. Isotropic polarizability for W= 0.000000 104.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59173-101.59171-101.53677-101.53677 -56.16369 Alpha occ. eigenvalues -- -56.16310 -9.52746 -9.52740 -9.47053 -9.47052 Alpha occ. eigenvalues -- -7.28544 -7.28542 -7.28455 -7.28454 -7.28112 Alpha occ. eigenvalues -- -7.28109 -7.23016 -7.23014 -7.22551 -7.22548 Alpha occ. eigenvalues -- -7.22529 -7.22527 -4.25260 -4.24986 -2.80635 Alpha occ. eigenvalues -- -2.80562 -2.80424 -2.80410 -2.80316 -2.80124 Alpha occ. eigenvalues -- -0.91055 -0.88765 -0.84026 -0.83102 -0.78531 Alpha occ. eigenvalues -- -0.77562 -0.51167 -0.50776 -0.46383 -0.43361 Alpha occ. eigenvalues -- -0.43027 -0.41224 -0.40216 -0.40132 -0.39692 Alpha occ. eigenvalues -- -0.36823 -0.35839 -0.35683 -0.34649 -0.33992 Alpha occ. eigenvalues -- -0.33074 -0.32877 -0.31901 -0.31308 Alpha virt. eigenvalues -- -0.06641 -0.04460 -0.03249 0.01246 0.02151 Alpha virt. eigenvalues -- 0.02845 0.02950 0.05097 0.08381 0.11550 Alpha virt. eigenvalues -- 0.13458 0.14631 0.14966 0.17039 0.18290 Alpha virt. 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17 5D+2 0.08755 18 5D-2 0.08964 19 2 Al 1S 1.99971 20 2S 1.99544 21 2PX 1.98714 22 2PY 1.98821 23 2PZ 1.98708 24 3S 0.87511 25 3PX 0.42874 26 3PY 0.53479 27 3PZ 0.33198 28 4S -0.08247 29 4PX 0.10511 30 4PY -0.01273 31 4PZ 0.07989 32 5D 0 0.03997 33 5D+1 0.07619 34 5D-1 0.04274 35 5D+2 0.07824 36 5D-2 0.08345 37 3 Br 1S 0.48126 38 2S 1.47983 39 3PX 0.94023 40 3PY 0.85991 41 3PZ 0.96769 42 4PX 0.82796 43 4PY 0.67595 44 4PZ 0.91735 45 4 Cl 1S 1.99964 46 2S 1.99720 47 2PX 1.99001 48 2PY 1.99194 49 2PZ 1.99077 50 3S 1.41451 51 3PX 1.16859 52 3PY 1.30681 53 3PZ 1.20443 54 4S 0.52859 55 4PX 0.44910 56 4PY 0.62372 57 4PZ 0.48012 58 5D 0 0.00321 59 5D+1 0.00713 60 5D-1 0.00168 61 5D+2 0.00099 62 5D-2 0.00073 63 5 Cl 1S 1.99965 64 2S 1.99704 65 2PX 1.99114 66 2PY 1.99034 67 2PZ 1.99163 68 3S 1.40918 69 3PX 1.23225 70 3PY 1.15321 71 3PZ 1.25903 72 4S 0.52442 73 4PX 0.55389 74 4PY 0.43517 75 4PZ 0.63545 76 5D 0 0.00175 77 5D+1 0.00058 78 5D-1 0.00156 79 5D+2 0.00298 80 5D-2 0.00448 81 6 Cl 1S 1.99964 82 2S 1.99720 83 2PX 1.99001 84 2PY 1.99194 85 2PZ 1.99077 86 3S 1.41451 87 3PX 1.16859 88 3PY 1.30681 89 3PZ 1.20443 90 4S 0.52859 91 4PX 0.44910 92 4PY 0.62372 93 4PZ 0.48012 94 5D 0 0.00321 95 5D+1 0.00713 96 5D-1 0.00168 97 5D+2 0.00099 98 5D-2 0.00073 99 7 Cl 1S 1.99965 100 2S 1.99704 101 2PX 1.99114 102 2PY 1.99034 103 2PZ 1.99163 104 3S 1.40917 105 3PX 1.23227 106 3PY 1.15322 107 3PZ 1.25903 108 4S 0.52441 109 4PX 0.55387 110 4PY 0.43514 111 4PZ 0.63544 112 5D 0 0.00175 113 5D+1 0.00058 114 5D-1 0.00156 115 5D+2 0.00298 116 5D-2 0.00448 117 8 Br 1S 0.48126 118 2S 1.47983 119 3PX 0.94026 120 3PY 0.85990 121 3PZ 0.96769 122 4PX 0.82799 123 4PY 0.67591 124 4PZ 0.91735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.269025 -0.045234 -0.002414 0.204322 0.423860 0.204251 2 Al -0.045234 11.316251 0.443838 0.193671 -0.003766 0.193738 3 Br -0.002414 0.443838 6.762950 -0.018250 -0.000004 -0.018250 4 Cl 0.204322 0.193671 -0.018250 16.884379 -0.018317 -0.050050 5 Cl 0.423860 -0.003766 -0.000004 -0.018317 16.817577 -0.018316 6 Cl 0.204251 0.193738 -0.018250 -0.050050 -0.018316 16.884384 7 Cl 0.423894 -0.003766 -0.000002 -0.018325 -0.017291 -0.018326 8 Br -0.002412 0.443849 -0.017689 -0.018260 -0.000002 -0.018259 7 8 1 Al 0.423894 -0.002412 2 Al -0.003766 0.443849 3 Br -0.000002 -0.017689 4 Cl -0.018325 -0.018260 5 Cl -0.017291 -0.000002 6 Cl -0.018326 -0.018259 7 Cl 16.817510 -0.000004 8 Br -0.000004 6.762954 Mulliken charges: 1 1 Al 0.524708 2 Al 0.461417 3 Br -0.150179 4 Cl -0.159169 5 Cl -0.183740 6 Cl -0.159171 7 Cl -0.183688 8 Br -0.150177 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.524708 2 Al 0.461417 3 Br -0.150179 4 Cl -0.159169 5 Cl -0.183740 6 Cl -0.159171 7 Cl -0.183688 8 Br -0.150177 APT charges: 1 1 Al 1.841937 2 Al 1.802307 3 Br -0.527569 4 Cl -0.721690 5 Cl -0.572863 6 Cl -0.721691 7 Cl -0.572856 8 Br -0.527575 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.841937 2 Al 1.802307 3 Br -0.527569 4 Cl -0.721690 5 Cl -0.572863 6 Cl -0.721691 7 Cl -0.572856 8 Br -0.527575 Electronic spatial extent (au): = 3015.3570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1874 Y= 0.0001 Z= 0.0000 Tot= 0.1874 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.6167 YY= -114.6642 ZZ= -102.9094 XY= 0.0009 XZ= 0.0018 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2199 YY= -3.2674 ZZ= 8.4874 XY= 0.0009 XZ= 0.0018 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 159.6935 YYY= -0.0045 ZZZ= -0.0078 XYY= 52.6476 XXY= -0.0033 XXZ= -0.0054 XZZ= 45.4446 YZZ= -0.0015 YYZ= -0.0031 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3216.3795 YYYY= -1366.0574 ZZZZ= -521.4701 XXXY= 0.0256 XXXZ= 0.0715 YYYX= 0.0207 YYYZ= -0.0281 ZZZX= 0.0576 ZZZY= -0.0317 XXYY= -778.5938 XXZZ= -588.1148 YYZZ= -322.9964 XXYZ= -0.0130 YYXZ= 0.0174 ZZXY= 0.0050 N-N= 8.305964447028D+02 E-N=-7.244635659545D+03 KE= 2.329923562755D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.591734 137.057747 2 O -101.591714 137.060767 3 O -101.536772 137.060473 4 O -101.536771 137.060587 5 O -56.163689 79.224041 6 O -56.163097 79.221973 7 O -9.527461 21.697901 8 O -9.527405 21.705355 9 O -9.470532 21.705108 10 O -9.470524 21.705724 11 O -7.285435 20.529876 12 O -7.285420 20.532915 13 O -7.284552 20.537379 14 O -7.284544 20.540027 15 O -7.281124 20.542495 16 O -7.281093 20.547702 17 O -7.230161 20.533680 18 O -7.230141 20.536753 19 O -7.225511 20.544294 20 O -7.225484 20.548815 21 O -7.225290 20.542904 22 O -7.225270 20.546333 23 O -4.252601 10.837241 24 O -4.249855 10.835570 25 O -2.806349 9.813692 26 O -2.805622 9.805430 27 O -2.804243 9.805049 28 O -2.804101 9.814506 29 O -2.803156 9.805823 30 O -2.801245 9.804655 31 O -0.910549 2.878763 32 O -0.887653 3.150123 33 O -0.840261 3.018579 34 O -0.831020 3.118350 35 O -0.785308 0.519720 36 O -0.775622 0.492791 37 O -0.511669 1.956953 38 O -0.507761 1.947989 39 O -0.463825 2.082113 40 O -0.433615 1.953956 41 O -0.430271 2.016775 42 O -0.412242 2.468589 43 O -0.402155 1.382503 44 O -0.401315 2.254611 45 O -0.396919 2.135157 46 O -0.368228 1.193102 47 O -0.358393 2.186427 48 O -0.356828 2.158736 49 O -0.346493 2.292560 50 O -0.339922 2.350125 51 O -0.330736 0.687968 52 O -0.328774 0.775812 53 O -0.319008 0.720763 54 O -0.313082 0.714499 55 V -0.066414 1.800624 56 V -0.044604 2.484103 57 V -0.032488 1.304210 58 V 0.012459 1.016661 59 V 0.021513 1.495331 60 V 0.028445 1.507799 61 V 0.029505 1.222255 62 V 0.050974 1.097458 63 V 0.083811 1.044496 64 V 0.115503 1.121073 65 V 0.134585 1.338942 66 V 0.146314 1.226629 67 V 0.149657 1.364273 68 V 0.170391 1.495792 69 V 0.182901 1.434113 70 V 0.195988 0.991554 71 V 0.278975 1.475846 72 V 0.324536 1.718769 73 V 0.326079 2.168539 74 V 0.332935 1.728295 75 V 0.342017 1.519095 76 V 0.363280 1.165206 77 V 0.366746 1.670022 78 V 0.375396 1.349800 79 V 0.378026 1.992499 80 V 0.414048 1.882580 81 V 0.430417 1.866761 82 V 0.432821 1.832927 83 V 0.470569 2.390963 84 V 0.489790 1.988157 85 V 0.515863 1.897396 86 V 0.517869 2.490024 87 V 0.520271 2.322429 88 V 0.538393 1.677371 89 V 0.547237 1.874864 90 V 0.549731 2.902831 91 V 0.553597 2.834985 92 V 0.555108 1.659705 93 V 0.579717 2.271810 94 V 0.604332 2.618638 95 V 0.623357 1.825171 96 V 0.624927 2.044483 97 V 0.632920 3.361869 98 V 0.640940 2.530645 99 V 0.658972 2.307844 100 V 0.663087 2.530313 101 V 0.695202 2.564264 102 V 0.750872 2.620727 103 V 0.795193 2.647588 104 V 0.806570 2.710345 105 V 0.818933 2.646848 106 V 0.824869 2.612573 107 V 0.849599 2.641873 108 V 0.851091 2.627454 109 V 0.851480 2.624470 110 V 0.852576 2.635622 111 V 0.856826 2.660185 112 V 0.898698 2.692417 113 V 0.926705 2.751160 114 V 0.963922 2.843322 115 V 0.980165 2.654624 116 V 1.011073 2.798719 117 V 1.052304 3.114451 118 V 1.069483 3.207621 119 V 1.091945 2.863944 120 V 1.144604 2.930202 121 V 1.246276 3.124333 122 V 1.277173 3.229523 123 V 19.306370 4.384151 124 V 19.396028 4.371136 Total kinetic energy from orbitals= 2.329923562755D+03 Exact polarizability: 116.974 0.001 119.604 -0.003 0.003 78.179 Approx polarizability: 142.563 0.002 173.276 -0.005 0.005 111.060 ******************************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: Al2Cl4Br2 Opt Term Br 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 -55.60375 2 Al 1 S Cor( 2S) 1.99934 -4.77287 3 Al 1 S Val( 3S) 0.58339 -0.21234 4 Al 1 S Ryd( 4S) 0.00081 0.15873 5 Al 1 px Cor( 2p) 1.99991 -2.80013 6 Al 1 px Val( 3p) 0.30570 -0.03977 7 Al 1 px Ryd( 4p) 0.00397 0.16592 8 Al 1 py Cor( 2p) 1.99996 -2.79708 9 Al 1 py Val( 3p) 0.32931 -0.01743 10 Al 1 py Ryd( 4p) 0.00610 0.18916 11 Al 1 pz Cor( 2p) 1.99991 -2.80208 12 Al 1 pz Val( 3p) 0.28763 -0.05561 13 Al 1 pz Ryd( 4p) 0.00367 0.13797 14 Al 1 dxy Ryd( 3d) 0.01399 0.53388 15 Al 1 dxz Ryd( 3d) 0.01132 0.50638 16 Al 1 dyz Ryd( 3d) 0.00891 0.41547 17 Al 1 dx2y2 Ryd( 3d) 0.01586 0.48067 18 Al 1 dz2 Ryd( 3d) 0.00491 0.47379 19 Al 2 S Cor( 1S) 2.00000 -55.61125 20 Al 2 S Cor( 2S) 1.99953 -4.77101 21 Al 2 S Val( 3S) 0.68591 -0.24251 22 Al 2 S Ryd( 4S) 0.00172 0.20130 23 Al 2 px Cor( 2p) 1.99993 -2.80298 24 Al 2 px Val( 3p) 0.33988 -0.04606 25 Al 2 px Ryd( 4p) 0.00765 0.19542 26 Al 2 py Cor( 2p) 1.99996 -2.80096 27 Al 2 py Val( 3p) 0.38239 0.02572 28 Al 2 py Ryd( 4p) 0.01326 0.26679 29 Al 2 pz Cor( 2p) 1.99992 -2.80447 30 Al 2 pz Val( 3p) 0.31117 -0.08022 31 Al 2 pz Ryd( 4p) 0.00469 0.14496 32 Al 2 dxy Ryd( 3d) 0.01584 0.51984 33 Al 2 dxz Ryd( 3d) 0.01102 0.58057 34 Al 2 dyz Ryd( 3d) 0.00860 0.41637 35 Al 2 dx2y2 Ryd( 3d) 0.01495 0.49556 36 Al 2 dz2 Ryd( 3d) 0.00634 0.49999 37 Br 3 S Val( 4S) 1.88531 -0.70791 38 Br 3 S Ryd( 5S) 0.00008 19.02015 39 Br 3 px Val( 4p) 1.86085 -0.31495 40 Br 3 px Ryd( 5p) 0.00037 0.60616 41 Br 3 py Val( 4p) 1.72447 -0.32712 42 Br 3 py Ryd( 5p) 0.00090 0.57110 43 Br 3 pz Val( 4p) 1.91610 -0.31180 44 Br 3 pz Ryd( 5p) 0.00031 0.55133 45 Cl 4 S Cor( 1S) 2.00000 -100.65185 46 Cl 4 S Cor( 2S) 1.99979 -10.12725 47 Cl 4 S Val( 3S) 1.86631 -1.13308 48 Cl 4 S Ryd( 4S) 0.00122 0.68293 49 Cl 4 px Cor( 2p) 1.99994 -7.28050 50 Cl 4 px Val( 3p) 1.76337 -0.41505 51 Cl 4 px Ryd( 4p) 0.00023 0.63865 52 Cl 4 py Cor( 2p) 1.99999 -7.27659 53 Cl 4 py Val( 3p) 1.95139 -0.39653 54 Cl 4 py Ryd( 4p) 0.00018 0.50663 55 Cl 4 pz Cor( 2p) 1.99997 -7.27983 56 Cl 4 pz Val( 3p) 1.83985 -0.42344 57 Cl 4 pz Ryd( 4p) 0.00031 0.52060 58 Cl 4 dxy Ryd( 3d) 0.00030 0.80629 59 Cl 4 dxz Ryd( 3d) 0.00395 0.93701 60 Cl 4 dyz Ryd( 3d) 0.00128 0.80486 61 Cl 4 dx2y2 Ryd( 3d) 0.00055 0.85100 62 Cl 4 dz2 Ryd( 3d) 0.00216 0.82630 63 Cl 5 S Cor( 1S) 2.00000 -100.89659 64 Cl 5 S Cor( 2S) 1.99978 -9.76853 65 Cl 5 S Val( 3S) 1.89047 -1.09001 66 Cl 5 S Ryd( 4S) 0.00015 0.68735 67 Cl 5 px Cor( 2p) 1.99997 -7.22239 68 Cl 5 px Val( 3p) 1.88343 -0.34959 69 Cl 5 px Ryd( 4p) 0.00048 0.55140 70 Cl 5 py Cor( 2p) 1.99995 -7.22462 71 Cl 5 py Val( 3p) 1.78526 -0.36686 72 Cl 5 py Ryd( 4p) 0.00113 0.49364 73 Cl 5 pz Cor( 2p) 1.99999 -7.22153 74 Cl 5 pz Val( 3p) 1.92509 -0.34325 75 Cl 5 pz Ryd( 4p) 0.00034 0.50922 76 Cl 5 dxy Ryd( 3d) 0.00223 0.98060 77 Cl 5 dxz Ryd( 3d) 0.00033 0.85987 78 Cl 5 dyz Ryd( 3d) 0.00097 0.87917 79 Cl 5 dx2y2 Ryd( 3d) 0.00167 0.92734 80 Cl 5 dz2 Ryd( 3d) 0.00083 0.90653 81 Cl 6 S Cor( 1S) 2.00000 -100.65178 82 Cl 6 S Cor( 2S) 1.99979 -10.12732 83 Cl 6 S Val( 3S) 1.86631 -1.13308 84 Cl 6 S Ryd( 4S) 0.00122 0.68293 85 Cl 6 px Cor( 2p) 1.99994 -7.28050 86 Cl 6 px Val( 3p) 1.76337 -0.41505 87 Cl 6 px Ryd( 4p) 0.00023 0.63866 88 Cl 6 py Cor( 2p) 1.99999 -7.27659 89 Cl 6 py Val( 3p) 1.95139 -0.39653 90 Cl 6 py Ryd( 4p) 0.00018 0.50663 91 Cl 6 pz Cor( 2p) 1.99997 -7.27983 92 Cl 6 pz Val( 3p) 1.83985 -0.42344 93 Cl 6 pz Ryd( 4p) 0.00031 0.52061 94 Cl 6 dxy Ryd( 3d) 0.00030 0.80629 95 Cl 6 dxz Ryd( 3d) 0.00395 0.93700 96 Cl 6 dyz Ryd( 3d) 0.00128 0.80486 97 Cl 6 dx2y2 Ryd( 3d) 0.00055 0.85099 98 Cl 6 dz2 Ryd( 3d) 0.00216 0.82630 99 Cl 7 S Cor( 1S) 2.00000 -100.89661 100 Cl 7 S Cor( 2S) 1.99978 -9.76848 101 Cl 7 S Val( 3S) 1.89046 -1.09003 102 Cl 7 S Ryd( 4S) 0.00015 0.68736 103 Cl 7 px Cor( 2p) 1.99997 -7.22239 104 Cl 7 px Val( 3p) 1.88344 -0.34960 105 Cl 7 px Ryd( 4p) 0.00048 0.55140 106 Cl 7 py Cor( 2p) 1.99995 -7.22462 107 Cl 7 py Val( 3p) 1.78527 -0.36687 108 Cl 7 py Ryd( 4p) 0.00114 0.49364 109 Cl 7 pz Cor( 2p) 1.99999 -7.22154 110 Cl 7 pz Val( 3p) 1.92508 -0.34326 111 Cl 7 pz Ryd( 4p) 0.00034 0.50921 112 Cl 7 dxy Ryd( 3d) 0.00223 0.98063 113 Cl 7 dxz Ryd( 3d) 0.00033 0.85987 114 Cl 7 dyz Ryd( 3d) 0.00097 0.87917 115 Cl 7 dx2y2 Ryd( 3d) 0.00167 0.92736 116 Cl 7 dz2 Ryd( 3d) 0.00083 0.90654 117 Br 8 S Val( 4S) 1.88531 -0.70790 118 Br 8 S Ryd( 5S) 0.00008 19.02032 119 Br 8 px Val( 4p) 1.86089 -0.31494 120 Br 8 px Ryd( 5p) 0.00037 0.60617 121 Br 8 py Val( 4p) 1.72445 -0.32712 122 Br 8 py Ryd( 5p) 0.00090 0.57110 123 Br 8 pz Val( 4p) 1.91610 -0.31180 124 Br 8 pz Ryd( 5p) 0.00031 0.55133 [ 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 1.42532 9.99912 1.50603 0.06953 11.57468 Al 2 1.19721 9.99935 1.71935 0.08408 11.80279 Br 3 -0.38840 28.00000 7.38674 0.00166 35.38840 Cl 4 -0.43077 9.99969 7.42091 0.01017 17.43077 Cl 5 -0.49209 9.99969 7.48426 0.00814 17.49209 Cl 6 -0.43078 9.99969 7.42091 0.01018 17.43078 Cl 7 -0.49209 9.99969 7.48425 0.00815 17.49209 Br 8 -0.38841 28.00000 7.38675 0.00166 35.38841 ======================================================================= * Total * 0.00000 115.99722 47.80919 0.19359 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99722 ( 99.9954% of 60) Valence 47.80919 ( 99.6025% of 48) Natural Minimal Basis 163.80641 ( 99.8820% of 164) Natural Rydberg Basis 0.19359 ( 0.1180% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.58)3p( 0.92)3d( 0.05)4p( 0.01) Al 2 [core]3S( 0.69)3p( 1.03)3d( 0.06)4p( 0.03) Br 3 [core]4S( 1.89)4p( 5.50) Cl 4 [core]3S( 1.87)3p( 5.55)3d( 0.01) Cl 5 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 6 [core]3S( 1.87)3p( 5.55)3d( 0.01) Cl 7 [core]3S( 1.89)3p( 5.59)3d( 0.01) 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) 1.90 162.95961 1.04039 30 8 0 16 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 56.00000 Core 59.99720 ( 99.995% of 60) Valence Lewis 46.96241 ( 97.838% of 48) ================== ============================ Total Lewis 162.95961 ( 99.366% of 164) ----------------------------------------------------- Valence non-Lewis 0.84977 ( 0.518% of 164) Rydberg non-Lewis 0.19062 ( 0.116% of 164) ================== ============================ Total non-Lewis 1.04039 ( 0.634% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96759) BD ( 1)Al 1 -Cl 4 ( 11.92%) 0.3452*Al 1 s( 20.11%)p 3.81( 76.55%)d 0.17( 3.34%) 0.0000 0.0011 -0.4482 -0.0145 0.0003 -0.5371 -0.0122 0.0000 0.0000 0.0000 0.0003 0.6890 0.0457 0.0000 0.1522 0.0000 -0.0913 -0.0438 ( 88.08%) 0.9385*Cl 4 s( 21.26%)p 3.70( 78.60%)d 0.01( 0.14%) 0.0000 0.0002 -0.4610 -0.0063 0.0000 0.7153 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.5237 0.0057 0.0000 0.0317 0.0000 -0.0096 -0.0181 2. (1.97725) BD ( 1)Al 1 -Cl 5 ( 17.38%) 0.4169*Al 1 s( 29.83%)p 2.26( 67.49%)d 0.09( 2.68%) 0.0000 -0.0002 0.5461 -0.0090 -0.0001 -0.4341 -0.0222 0.0000 0.6960 0.0381 0.0000 0.0001 0.0000 -0.1187 0.0000 0.0000 -0.0885 -0.0697 ( 82.62%) 0.9090*Cl 5 s( 27.87%)p 2.58( 71.94%)d 0.01( 0.19%) 0.0000 0.0000 0.5279 -0.0004 0.0000 0.4213 -0.0100 0.0000 -0.7357 0.0237 0.0000 -0.0001 0.0000 -0.0326 0.0000 0.0000 -0.0189 -0.0213 3. (1.96758) BD ( 1)Al 1 -Cl 6 ( 11.91%) 0.3452*Al 1 s( 20.10%)p 3.81( 76.55%)d 0.17( 3.34%) 0.0000 0.0011 -0.4481 -0.0146 0.0003 -0.5372 -0.0122 0.0000 0.0001 0.0000 -0.0003 -0.6890 -0.0457 0.0000 -0.1522 0.0000 -0.0913 -0.0438 ( 88.09%) 0.9385*Cl 6 s( 21.25%)p 3.70( 78.60%)d 0.01( 0.14%) 0.0000 0.0002 -0.4610 -0.0063 0.0000 0.7154 -0.0005 0.0000 -0.0001 0.0000 0.0000 0.5237 -0.0057 0.0000 -0.0317 0.0000 -0.0096 -0.0181 4. (1.97725) BD ( 1)Al 1 -Cl 7 ( 17.38%) 0.4169*Al 1 s( 29.83%)p 2.26( 67.49%)d 0.09( 2.68%) 0.0000 -0.0002 0.5461 -0.0090 -0.0001 -0.4342 -0.0222 0.0000 -0.6960 -0.0381 0.0000 0.0000 0.0000 0.1187 0.0000 0.0000 -0.0885 -0.0697 ( 82.62%) 0.9090*Cl 7 s( 27.87%)p 2.58( 71.94%)d 0.01( 0.19%) 0.0000 0.0000 0.5279 -0.0004 0.0000 0.4213 -0.0100 0.0000 0.7357 -0.0237 0.0000 0.0000 0.0000 0.0326 0.0000 0.0000 -0.0189 -0.0213 5. (1.96863) BD ( 1)Al 2 -Br 3 ( 21.17%) 0.4602*Al 2 s( 29.74%)p 2.27( 67.54%)d 0.09( 2.72%) 0.0000 -0.0001 0.5454 -0.0043 0.0000 0.4353 0.0315 0.0000 0.6940 0.0575 0.0000 0.0000 0.0000 0.1229 0.0000 0.0000 -0.0838 -0.0710 ( 78.83%) 0.8878*Br 3 s( 22.51%)p 3.44( 77.49%) 0.4745 -0.0033 -0.4321 -0.0109 -0.7665 -0.0229 0.0000 0.0000 6. (1.96848) BD ( 1)Al 2 -Cl 4 ( 12.20%) 0.3493*Al 2 s( 20.19%)p 3.79( 76.58%)d 0.16( 3.23%) 0.0000 -0.0009 0.4491 0.0125 0.0002 -0.5372 -0.0188 0.0000 0.0001 0.0000 -0.0002 -0.6890 -0.0463 0.0000 0.1520 0.0000 0.0803 0.0524 ( 87.80%) 0.9370*Cl 4 s( 24.21%)p 3.12( 75.61%)d 0.01( 0.17%) 0.0000 -0.0002 0.4919 0.0136 0.0000 0.6970 0.0024 0.0000 0.0000 0.0000 0.0000 0.5200 -0.0029 0.0000 0.0348 0.0000 0.0127 0.0188 7. (1.96848) BD ( 1)Al 2 -Cl 6 ( 12.21%) 0.3494*Al 2 s( 20.19%)p 3.79( 76.58%)d 0.16( 3.23%) 0.0000 -0.0009 0.4492 0.0125 0.0002 -0.5371 -0.0188 0.0000 -0.0001 0.0000 0.0002 0.6890 0.0463 0.0000 -0.1520 0.0000 0.0803 0.0524 ( 87.79%) 0.9370*Cl 6 s( 24.22%)p 3.12( 75.61%)d 0.01( 0.17%) 0.0000 -0.0002 0.4919 0.0136 0.0000 0.6969 0.0024 0.0000 0.0001 0.0000 0.0000 -0.5200 0.0029 0.0000 -0.0348 0.0000 0.0127 0.0188 8. (1.96863) BD ( 1)Al 2 -Br 8 ( 21.17%) 0.4601*Al 2 s( 29.74%)p 2.27( 67.54%)d 0.09( 2.72%) 0.0000 -0.0001 0.5453 -0.0043 0.0000 0.4353 0.0315 0.0000 -0.6940 -0.0576 0.0000 -0.0001 0.0000 -0.1229 0.0000 0.0000 -0.0838 -0.0710 ( 78.83%) 0.8878*Br 8 s( 22.51%)p 3.44( 77.49%) 0.4745 -0.0033 -0.4320 -0.0109 0.7666 0.0229 0.0001 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. (1.99933) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0012 0.0000 0.0000 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 11. (1.99991) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 1.0000 0.0003 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. (1.99996) CR ( 4)Al 1 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 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 -0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99953) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0009 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 16. (1.99994) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99996) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99992) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 19. (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 20. (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 21. (1.99994) 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 22. (1.99999) 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 23. (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 24. (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 25. (1.99977) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99997) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 27. (1.99995) 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (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 29. (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 30. (1.99979) CR ( 2)Cl 6 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99994) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99999) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99997) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Cl 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99977) CR ( 2)Cl 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99997) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 37. (1.99995) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99999) CR ( 5)Cl 7 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. (1.97732) LP ( 1)Br 3 s( 77.47%)p 0.29( 22.53%) 0.8802 0.0016 0.2220 0.0012 0.4196 0.0024 0.0000 0.0000 40. (1.92510) LP ( 2)Br 3 s( 0.01%)p99.99( 99.99%) 0.0112 0.0003 0.8740 -0.0074 -0.4858 0.0044 -0.0004 0.0000 41. (1.91632) LP ( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0004 0.0000 -0.0002 0.0000 0.9999 -0.0108 42. (1.98228) LP ( 1)Cl 4 s( 54.55%)p 0.83( 45.42%)d 0.00( 0.03%) 0.0000 -0.0002 0.7385 -0.0121 0.0000 -0.0178 -0.0002 0.0000 0.0001 0.0000 -0.0001 -0.6737 0.0042 0.0000 -0.0017 0.0000 0.0001 -0.0179 43. (1.95254) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0047 0.0000 0.0000 0.0000 0.0007 0.0000 0.0239 0.0000 0.0000 44. (1.98544) LP ( 1)Cl 5 s( 72.09%)p 0.39( 27.90%)d 0.00( 0.02%) 0.0000 -0.0003 0.8490 0.0005 -0.0001 -0.2460 0.0035 0.0001 0.4673 -0.0073 0.0000 0.0001 0.0000 0.0092 0.0000 0.0000 0.0057 0.0064 45. (1.93370) LP ( 2)Cl 5 s( 0.03%)p99.99( 99.91%)d 2.45( 0.06%) 0.0000 0.0000 0.0160 -0.0004 0.0000 -0.8722 -0.0097 0.0000 -0.4881 -0.0052 0.0000 0.0003 0.0000 0.0122 0.0000 0.0000 -0.0218 0.0003 46. (1.92656) 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 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 0.0124 -0.0218 0.0000 0.0000 47. (1.98228) LP ( 1)Cl 6 s( 54.55%)p 0.83( 45.42%)d 0.00( 0.03%) 0.0000 -0.0002 0.7385 -0.0121 0.0000 -0.0178 -0.0001 0.0000 0.0000 0.0000 0.0001 0.6737 -0.0042 0.0000 0.0017 0.0000 0.0001 -0.0179 48. (1.95254) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0047 0.0000 0.0001 0.0000 0.0007 0.0000 -0.0239 0.0000 0.0000 49. (1.98544) LP ( 1)Cl 7 s( 72.08%)p 0.39( 27.90%)d 0.00( 0.02%) 0.0000 -0.0003 0.8490 0.0005 -0.0001 -0.2461 0.0035 -0.0001 -0.4673 0.0073 0.0000 0.0000 0.0000 -0.0092 0.0000 0.0000 0.0057 0.0064 50. (1.93369) LP ( 2)Cl 7 s( 0.03%)p99.99( 99.91%)d 2.47( 0.06%) 0.0000 0.0000 0.0159 -0.0004 0.0000 -0.8722 -0.0097 0.0000 0.4881 0.0052 0.0000 0.0003 0.0000 -0.0122 0.0000 0.0000 -0.0218 0.0003 51. (1.92656) LP ( 3)Cl 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.9996 0.0117 0.0000 0.0124 0.0218 0.0000 0.0000 52. (1.97732) LP ( 1)Br 8 s( 77.47%)p 0.29( 22.53%) 0.8801 0.0016 0.2220 0.0012 -0.4196 -0.0024 -0.0001 0.0000 53. (1.92510) LP ( 2)Br 8 s( 0.01%)p99.99( 99.99%) 0.0111 0.0003 0.8740 -0.0074 0.4857 -0.0044 -0.0002 0.0000 54. (1.91632) LP ( 3)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.9999 -0.0108 55. (0.02485) RY*( 1)Al 1 s( 0.11%)p99.99( 14.23%)d99.99( 85.67%) 0.0000 0.0000 0.0291 0.0149 0.0000 -0.2047 0.3168 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0002 0.0000 -0.0004 -0.0001 0.8824 0.2795 56. (0.02180) RY*( 2)Al 1 s( 0.00%)p 1.00( 17.14%)d 4.83( 82.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 -0.2242 0.3481 -0.0001 0.9102 0.0000 0.0004 0.0000 57. (0.01787) RY*( 3)Al 1 s( 0.00%)p 1.00( 23.46%)d 3.26( 76.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1740 -0.4521 0.0000 0.0000 0.0000 0.8748 0.0001 -0.0002 0.0000 0.0000 58. (0.00891) RY*( 4)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0002 0.0000 1.0000 0.0001 0.0001 59. (0.00355) RY*( 5)Al 1 s( 0.00%)p 1.00( 79.35%)d 0.26( 20.65%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0006 0.0000 0.0287 0.8903 0.0000 0.0000 0.0000 0.4544 0.0000 -0.0001 0.0004 -0.0006 60. (0.00320) RY*( 6)Al 1 s( 0.24%)p99.99( 36.11%)d99.99( 63.65%) 0.0000 0.0000 -0.0266 0.0409 0.0000 0.0160 -0.6007 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0005 -0.0005 -0.0003 0.0000 0.4320 -0.6707 61. (0.00209) RY*( 7)Al 1 s( 0.00%)p 1.00( 87.49%)d 0.14( 12.51%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0161 -0.9352 0.0000 0.3537 -0.0001 0.0002 -0.0005 62. (0.00161) RY*( 8)Al 1 s( 12.16%)p 3.97( 48.32%)d 3.25( 39.52%) 0.0000 0.0000 -0.0160 0.3484 0.0000 0.0469 0.6935 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0001 -0.0449 -0.6270 63. (0.00047) RY*( 9)Al 1 s( 87.61%)p 0.07( 5.81%)d 0.08( 6.57%) 0.0000 0.0000 0.0033 0.9360 0.0000 -0.0400 -0.2377 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0208 0.2555 64. (0.02703) RY*( 1)Al 2 s( 0.21%)p99.99( 27.22%)d99.99( 72.57%) 0.0000 0.0000 0.0346 0.0298 0.0000 0.1957 -0.4836 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0003 0.0001 -0.0004 -0.0001 0.7911 0.3161 65. (0.02409) RY*( 2)Al 2 s( 0.00%)p 1.00( 47.07%)d 1.12( 52.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.1837 0.6611 0.0000 0.0001 -0.0001 0.7275 0.0004 -0.0002 -0.0001 -0.0001 66. (0.02377) RY*( 3)Al 2 s( 0.00%)p 1.00( 22.60%)d 3.42( 77.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0002 0.0000 0.0001 -0.0003 0.0000 0.2223 -0.4203 -0.0004 0.8798 0.0000 0.0004 0.0001 67. (0.00860) RY*( 4)Al 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0001 0.0001 68. (0.00597) RY*( 5)Al 2 s( 0.00%)p 1.00( 55.95%)d 0.79( 44.05%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0557 0.7459 0.0000 0.0000 0.0001 -0.6637 0.0000 0.0000 0.0000 -0.0001 69. (0.00465) RY*( 6)Al 2 s( 15.89%)p 2.04( 32.44%)d 3.25( 51.68%) 0.0000 0.0000 0.0109 0.3984 0.0000 0.0014 -0.5696 0.0000 0.0000 0.0001 0.0000 0.0000 0.0003 0.0000 0.0002 0.0000 -0.5493 0.4637 70. (0.00267) RY*( 7)Al 2 s( 10.11%)p 2.31( 23.33%)d 6.59( 66.57%) 0.0000 0.0000 -0.0183 0.3174 0.0000 -0.0649 -0.4786 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0001 0.0380 -0.8150 71. (0.00229) RY*( 8)Al 2 s( 0.00%)p 1.00( 82.02%)d 0.22( 17.98%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 -0.0328 -0.9050 0.0000 -0.4241 0.0000 -0.0001 0.0001 72. (0.00086) RY*( 9)Al 2 s( 73.94%)p 0.29( 21.13%)d 0.07( 4.94%) 0.0000 0.0000 -0.0071 0.8598 0.0000 0.0365 0.4582 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.2099 0.0728 73. (0.00009) RY*( 1)Br 3 s( 46.41%)p 1.15( 53.59%) 74. (0.00009) RY*( 2)Br 3 s( 0.00%)p 1.00(100.00%) 75. (0.00006) RY*( 3)Br 3 s( 0.03%)p99.99( 99.97%) 76. (0.00002) RY*( 4)Br 3 s( 53.57%)p 0.87( 46.43%) 77. (0.00069) RY*( 1)Cl 4 s( 64.70%)p 0.51( 32.69%)d 0.04( 2.61%) 0.0000 0.0000 -0.0007 0.8044 0.0000 -0.0053 0.3109 0.0000 0.0000 0.0001 0.0000 -0.0163 0.4795 0.0001 -0.0043 0.0000 -0.0426 0.1559 78. (0.00041) RY*( 2)Cl 4 s( 0.11%)p63.41( 7.05%)d99.99( 92.84%) 0.0000 0.0000 -0.0004 0.0333 0.0000 -0.0019 -0.0005 0.0000 0.0000 -0.0001 0.0000 0.0236 0.2645 -0.0002 0.0155 0.0000 0.4190 -0.8675 79. (0.00031) RY*( 3)Cl 4 s( 0.00%)p 1.00( 8.21%)d11.17( 91.79%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0049 -0.2866 0.0000 0.0000 0.0000 -0.9505 0.0002 -0.1201 -0.0001 0.0001 80. (0.00021) RY*( 4)Cl 4 s( 9.79%)p 3.15( 30.82%)d 6.07( 59.39%) 0.0000 0.0000 -0.0025 0.3129 0.0000 0.0318 -0.5181 0.0000 0.0000 0.0002 0.0000 -0.0108 -0.1964 -0.0002 -0.7021 -0.0001 0.3056 0.0872 81. (0.00017) RY*( 5)Cl 4 s( 0.00%)p 1.00( 5.05%)d18.79( 94.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0238 0.2236 0.0000 0.0000 0.0002 -0.1883 0.0002 0.9560 -0.0001 0.0000 82. (0.00015) RY*( 6)Cl 4 s( 4.00%)p15.44( 61.82%)d 8.54( 34.17%) 0.0000 0.0000 0.0012 0.2001 0.0000 -0.0273 -0.7706 0.0000 0.0000 0.0004 0.0000 -0.0025 0.1536 0.0000 0.5772 -0.0005 -0.0901 0.0218 83. (0.00011) RY*( 7)Cl 4 s( 0.00%)p 1.00( 86.79%)d 0.15( 13.21%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0005 0.0000 -0.0021 -0.9316 0.0000 0.0000 0.0001 0.2472 0.0001 0.2665 0.0000 0.0000 84. (0.00007) RY*( 8)Cl 4 s( 5.52%)p 5.56( 30.70%)d11.54( 63.77%) 85. (0.00003) RY*( 9)Cl 4 s( 15.84%)p 2.35( 37.29%)d 2.96( 46.86%) 86. (0.00022) RY*( 1)Cl 5 s( 62.98%)p 0.31( 19.83%)d 0.27( 17.19%) 0.0000 0.0000 0.0002 0.7936 0.0000 -0.0105 0.4350 0.0000 -0.0090 -0.0940 0.0000 0.0000 0.0001 -0.3227 -0.0001 0.0000 0.2546 0.0541 87. (0.00015) RY*( 2)Cl 5 s( 1.47%)p13.96( 20.57%)d52.90( 77.96%) 0.0000 0.0000 -0.0045 0.1213 0.0000 0.0054 0.4319 0.0000 0.0207 0.1368 0.0000 0.0000 0.0001 0.1383 0.0000 0.0001 -0.8386 -0.2393 88. (0.00013) RY*( 3)Cl 5 s( 0.35%)p99.99( 56.03%)d99.99( 43.62%) 0.0000 0.0000 -0.0124 0.0577 0.0000 -0.0285 -0.3105 0.0000 0.0366 0.6796 0.0000 0.0000 0.0001 -0.5591 -0.0001 0.0001 -0.0322 -0.3501 89. (0.00009) RY*( 4)Cl 5 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 90. (0.00008) RY*( 5)Cl 5 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 91. (0.00004) RY*( 6)Cl 5 s( 5.56%)p12.56( 69.83%)d 4.43( 24.61%) 92. (0.00001) RY*( 7)Cl 5 s( 27.27%)p 0.90( 24.65%)d 1.76( 48.09%) 93. (0.00001) RY*( 8)Cl 5 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 94. (0.00000) RY*( 9)Cl 5 s( 2.39%)p 3.91( 9.34%)d36.98( 88.27%) 95. (0.00069) RY*( 1)Cl 6 s( 64.72%)p 0.50( 32.67%)d 0.04( 2.61%) 0.0000 0.0000 -0.0007 0.8045 0.0000 -0.0053 0.3108 0.0000 0.0000 0.0001 0.0000 0.0163 -0.4794 0.0001 0.0042 -0.0001 -0.0425 0.1559 96. (0.00041) RY*( 2)Cl 6 s( 0.11%)p63.23( 7.06%)d99.99( 92.83%) 0.0000 0.0000 -0.0004 0.0334 0.0000 -0.0019 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.2646 -0.0001 -0.0157 0.0002 0.4190 -0.8675 97. (0.00031) RY*( 3)Cl 6 s( 0.00%)p 1.00( 8.20%)d11.19( 91.80%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0049 0.2863 0.0000 0.0000 0.0001 0.9505 0.0003 -0.1203 0.0001 -0.0001 98. (0.00021) RY*( 4)Cl 6 s( 9.79%)p 3.15( 30.83%)d 6.07( 59.38%) 0.0000 0.0000 -0.0025 0.3129 0.0000 0.0318 -0.5182 0.0000 0.0000 0.0002 0.0000 0.0108 0.1965 -0.0003 0.7020 0.0000 0.3056 0.0872 99. (0.00017) RY*( 5)Cl 6 s( 0.00%)p 1.00( 5.05%)d18.79( 94.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0238 -0.2235 0.0000 0.0000 0.0002 0.1884 0.0003 0.9560 0.0002 0.0002 100. (0.00015) RY*( 6)Cl 6 s( 3.99%)p15.48( 61.83%)d 8.56( 34.17%) 0.0000 0.0000 0.0012 0.1998 0.0000 -0.0273 -0.7707 0.0000 0.0000 0.0002 0.0000 0.0025 -0.1537 0.0002 -0.5771 0.0006 -0.0905 0.0220 101. (0.00011) RY*( 7)Cl 6 s( 0.00%)p 1.00( 86.80%)d 0.15( 13.20%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0004 0.0000 -0.0022 -0.9317 0.0000 0.0000 -0.0002 0.2469 0.0001 -0.2664 0.0000 0.0000 102. (0.00007) RY*( 8)Cl 6 s( 5.52%)p 5.56( 30.69%)d11.55( 63.78%) 103. (0.00003) RY*( 9)Cl 6 s( 15.84%)p 2.35( 37.29%)d 2.96( 46.87%) 104. (0.00022) RY*( 1)Cl 7 s( 63.01%)p 0.31( 19.80%)d 0.27( 17.19%) 0.0000 0.0000 0.0002 0.7938 0.0000 -0.0105 0.4348 0.0000 0.0090 0.0937 0.0000 0.0000 0.0001 0.3228 0.0000 -0.0001 0.2545 0.0541 105. (0.00015) RY*( 2)Cl 7 s( 1.47%)p13.98( 20.58%)d52.95( 77.95%) 0.0000 0.0000 -0.0045 0.1212 0.0000 0.0055 0.4322 0.0000 -0.0207 -0.1362 0.0000 0.0000 0.0001 -0.1389 0.0000 0.0000 -0.8385 -0.2389 106. (0.00013) RY*( 3)Cl 7 s( 0.35%)p99.99( 56.04%)d99.99( 43.61%) 0.0000 0.0000 -0.0124 0.0575 0.0000 -0.0285 -0.3103 0.0000 -0.0366 -0.6797 0.0000 0.0000 0.0000 0.5588 0.0000 0.0000 -0.0332 -0.3504 107. (0.00009) RY*( 4)Cl 7 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 108. (0.00008) RY*( 5)Cl 7 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 109. (0.00004) RY*( 6)Cl 7 s( 5.56%)p12.57( 69.83%)d 4.43( 24.61%) 110. (0.00001) RY*( 7)Cl 7 s( 27.25%)p 0.90( 24.65%)d 1.77( 48.10%) 111. (0.00001) RY*( 8)Cl 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 112. (0.00000) RY*( 9)Cl 7 s( 2.38%)p 3.92( 9.34%)d37.04( 88.27%) 113. (0.00009) RY*( 1)Br 8 s( 46.42%)p 1.15( 53.58%) 114. (0.00009) RY*( 2)Br 8 s( 0.00%)p 1.00(100.00%) 115. (0.00006) RY*( 3)Br 8 s( 0.03%)p99.99( 99.97%) 116. (0.00002) RY*( 4)Br 8 s( 53.56%)p 0.87( 46.44%) 117. (0.12374) BD*( 1)Al 1 -Cl 4 ( 88.08%) 0.9385*Al 1 s( 20.11%)p 3.81( 76.55%)d 0.17( 3.34%) 0.0000 0.0011 -0.4482 -0.0145 0.0003 -0.5371 -0.0122 0.0000 0.0000 0.0000 0.0003 0.6890 0.0457 0.0000 0.1522 0.0000 -0.0913 -0.0438 ( 11.92%) -0.3452*Cl 4 s( 21.26%)p 3.70( 78.60%)d 0.01( 0.14%) 0.0000 0.0002 -0.4610 -0.0063 0.0000 0.7153 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.5237 0.0057 0.0000 0.0317 0.0000 -0.0096 -0.0181 118. (0.07090) BD*( 1)Al 1 -Cl 5 ( 82.62%) 0.9090*Al 1 s( 29.83%)p 2.26( 67.49%)d 0.09( 2.68%) 0.0000 -0.0002 0.5461 -0.0090 -0.0001 -0.4341 -0.0222 0.0000 0.6960 0.0381 0.0000 0.0001 0.0000 -0.1187 0.0000 0.0000 -0.0885 -0.0697 ( 17.38%) -0.4169*Cl 5 s( 27.87%)p 2.58( 71.94%)d 0.01( 0.19%) 0.0000 0.0000 0.5279 -0.0004 0.0000 0.4213 -0.0100 0.0000 -0.7357 0.0237 0.0000 -0.0001 0.0000 -0.0326 0.0000 0.0000 -0.0189 -0.0213 119. (0.12377) BD*( 1)Al 1 -Cl 6 ( 88.09%) 0.9385*Al 1 s( 20.10%)p 3.81( 76.55%)d 0.17( 3.34%) 0.0000 0.0011 -0.4481 -0.0146 0.0003 -0.5372 -0.0122 0.0000 0.0001 0.0000 -0.0003 -0.6890 -0.0457 0.0000 -0.1522 0.0000 -0.0913 -0.0438 ( 11.91%) -0.3452*Cl 6 s( 21.25%)p 3.70( 78.60%)d 0.01( 0.14%) 0.0000 0.0002 -0.4610 -0.0063 0.0000 0.7154 -0.0005 0.0000 -0.0001 0.0000 0.0000 0.5237 -0.0057 0.0000 -0.0317 0.0000 -0.0096 -0.0181 120. (0.07090) BD*( 1)Al 1 -Cl 7 ( 82.62%) 0.9090*Al 1 s( 29.83%)p 2.26( 67.49%)d 0.09( 2.68%) 0.0000 -0.0002 0.5461 -0.0090 -0.0001 -0.4342 -0.0222 0.0000 -0.6960 -0.0381 0.0000 0.0000 0.0000 0.1187 0.0000 0.0000 -0.0885 -0.0697 ( 17.38%) -0.4169*Cl 7 s( 27.87%)p 2.58( 71.94%)d 0.01( 0.19%) 0.0000 0.0000 0.5279 -0.0004 0.0000 0.4213 -0.0100 0.0000 0.7357 -0.0237 0.0000 0.0000 0.0000 0.0326 0.0000 0.0000 -0.0189 -0.0213 121. (0.08312) BD*( 1)Al 2 -Br 3 ( 78.83%) 0.8878*Al 2 s( 29.74%)p 2.27( 67.54%)d 0.09( 2.72%) 0.0000 -0.0001 0.5454 -0.0043 0.0000 0.4353 0.0315 0.0000 0.6940 0.0575 0.0000 0.0000 0.0000 0.1229 0.0000 0.0000 -0.0838 -0.0710 ( 21.17%) -0.4602*Br 3 s( 22.51%)p 3.44( 77.49%) 0.4745 -0.0033 -0.4321 -0.0109 -0.7665 -0.0229 0.0000 0.0000 122. (0.14713) BD*( 1)Al 2 -Cl 4 ( 87.80%) 0.9370*Al 2 s( 20.19%)p 3.79( 76.58%)d 0.16( 3.23%) 0.0000 -0.0009 0.4491 0.0125 0.0002 -0.5372 -0.0188 0.0000 0.0001 0.0000 -0.0002 -0.6890 -0.0463 0.0000 0.1520 0.0000 0.0803 0.0524 ( 12.20%) -0.3493*Cl 4 s( 24.21%)p 3.12( 75.61%)d 0.01( 0.17%) 0.0000 -0.0002 0.4919 0.0136 0.0000 0.6970 0.0024 0.0000 0.0000 0.0000 0.0000 0.5200 -0.0029 0.0000 0.0348 0.0000 0.0127 0.0188 123. (0.14710) BD*( 1)Al 2 -Cl 6 ( 87.79%) 0.9370*Al 2 s( 20.19%)p 3.79( 76.58%)d 0.16( 3.23%) 0.0000 -0.0009 0.4492 0.0125 0.0002 -0.5371 -0.0188 0.0000 -0.0001 0.0000 0.0002 0.6890 0.0463 0.0000 -0.1520 0.0000 0.0803 0.0524 ( 12.21%) -0.3494*Cl 6 s( 24.22%)p 3.12( 75.61%)d 0.01( 0.17%) 0.0000 -0.0002 0.4919 0.0136 0.0000 0.6969 0.0024 0.0000 0.0001 0.0000 0.0000 -0.5200 0.0029 0.0000 -0.0348 0.0000 0.0127 0.0188 124. (0.08311) BD*( 1)Al 2 -Br 8 ( 78.83%) 0.8878*Al 2 s( 29.74%)p 2.27( 67.54%)d 0.09( 2.72%) 0.0000 -0.0001 0.5453 -0.0043 0.0000 0.4353 0.0315 0.0000 -0.6940 -0.0576 0.0000 -0.0001 0.0000 -0.1229 0.0000 0.0000 -0.0838 -0.0710 ( 21.17%) -0.4601*Br 8 s( 22.51%)p 3.44( 77.49%) 0.4745 -0.0033 -0.4320 -0.0109 0.7666 0.0229 0.0001 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 4 135.1 0.0 143.2 0.0 8.1 54.1 180.0 9.2 2. BD ( 1)Al 1 -Cl 5 90.0 119.1 90.0 121.9 2.7 -- -- -- 3. BD ( 1)Al 1 -Cl 6 44.9 0.0 36.8 0.0 8.1 125.9 180.0 9.2 4. BD ( 1)Al 1 -Cl 7 90.0 240.9 90.0 238.1 2.7 -- -- -- 5. BD ( 1)Al 2 -Br 3 90.0 60.8 90.0 58.1 2.6 -- -- -- 6. BD ( 1)Al 2 -Cl 4 135.0 180.0 142.9 180.0 7.9 53.5 0.0 8.5 7. BD ( 1)Al 2 -Cl 6 45.0 180.0 37.1 180.0 7.9 126.5 0.0 8.5 8. BD ( 1)Al 2 -Br 8 90.0 299.2 90.0 301.8 2.6 -- -- -- 40. LP ( 2)Br 3 -- -- 90.0 330.9 -- -- -- -- 41. LP ( 3)Br 3 -- -- 0.0 0.0 -- -- -- -- 42. LP ( 1)Cl 4 -- -- 178.5 179.8 -- -- -- -- 43. LP ( 2)Cl 4 -- -- 90.0 90.0 -- -- -- -- 44. LP ( 1)Cl 5 -- -- 90.0 117.8 -- -- -- -- 45. LP ( 2)Cl 5 -- -- 90.0 209.2 -- -- -- -- 46. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 47. LP ( 1)Cl 6 -- -- 1.5 180.1 -- -- -- -- 48. LP ( 2)Cl 6 -- -- 90.0 90.0 -- -- -- -- 49. LP ( 1)Cl 7 -- -- 90.0 242.2 -- -- -- -- 50. LP ( 2)Cl 7 -- -- 90.0 150.8 -- -- -- -- 51. LP ( 3)Cl 7 -- -- 0.0 0.0 -- -- -- -- 53. LP ( 2)Br 8 -- -- 90.0 29.0 -- -- -- -- 54. LP ( 3)Br 8 -- -- 0.0 0.0 -- -- -- -- 117. BD*( 1)Al 1 -Cl 4 135.1 0.0 143.2 0.0 8.1 54.1 180.0 9.2 119. BD*( 1)Al 1 -Cl 6 44.9 0.0 36.8 0.0 8.1 125.9 180.0 9.2 122. BD*( 1)Al 2 -Cl 4 135.0 180.0 142.9 180.0 7.9 53.5 0.0 8.5 123. BD*( 1)Al 2 -Cl 6 45.0 180.0 37.1 180.0 7.9 126.5 0.0 8.5 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 4 / 64. RY*( 1)Al 2 0.66 1.10 0.024 1. BD ( 1)Al 1 -Cl 4 / 69. RY*( 6)Al 2 0.76 0.99 0.025 1. BD ( 1)Al 1 -Cl 4 / 71. RY*( 8)Al 2 0.56 0.88 0.020 1. BD ( 1)Al 1 -Cl 4 /118. BD*( 1)Al 1 -Cl 5 1.11 0.78 0.026 1. BD ( 1)Al 1 -Cl 4 /119. BD*( 1)Al 1 -Cl 6 2.70 0.69 0.040 1. BD ( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Cl 7 1.11 0.78 0.026 1. BD ( 1)Al 1 -Cl 4 /121. BD*( 1)Al 2 -Br 3 0.69 0.75 0.021 1. BD ( 1)Al 1 -Cl 4 /122. BD*( 1)Al 2 -Cl 4 0.90 0.68 0.023 1. BD ( 1)Al 1 -Cl 4 /123. BD*( 1)Al 2 -Cl 6 2.55 0.68 0.038 1. BD ( 1)Al 1 -Cl 4 /124. BD*( 1)Al 2 -Br 8 0.69 0.75 0.021 2. BD ( 1)Al 1 -Cl 5 / 57. RY*( 3)Al 1 0.72 1.15 0.026 2. BD ( 1)Al 1 -Cl 5 /117. BD*( 1)Al 1 -Cl 4 1.76 0.75 0.033 2. BD ( 1)Al 1 -Cl 5 /119. BD*( 1)Al 1 -Cl 6 1.77 0.75 0.033 2. BD ( 1)Al 1 -Cl 5 /120. BD*( 1)Al 1 -Cl 7 0.78 0.83 0.023 3. BD ( 1)Al 1 -Cl 6 / 64. RY*( 1)Al 2 0.66 1.10 0.024 3. BD ( 1)Al 1 -Cl 6 / 69. RY*( 6)Al 2 0.76 0.99 0.025 3. BD ( 1)Al 1 -Cl 6 / 71. RY*( 8)Al 2 0.56 0.88 0.020 3. BD ( 1)Al 1 -Cl 6 /117. BD*( 1)Al 1 -Cl 4 2.70 0.69 0.040 3. BD ( 1)Al 1 -Cl 6 /118. BD*( 1)Al 1 -Cl 5 1.11 0.78 0.026 3. BD ( 1)Al 1 -Cl 6 /120. BD*( 1)Al 1 -Cl 7 1.11 0.78 0.026 3. BD ( 1)Al 1 -Cl 6 /121. BD*( 1)Al 2 -Br 3 0.69 0.75 0.021 3. BD ( 1)Al 1 -Cl 6 /122. BD*( 1)Al 2 -Cl 4 2.55 0.68 0.038 3. BD ( 1)Al 1 -Cl 6 /123. BD*( 1)Al 2 -Cl 6 0.90 0.68 0.023 3. BD ( 1)Al 1 -Cl 6 /124. BD*( 1)Al 2 -Br 8 0.69 0.75 0.021 4. BD ( 1)Al 1 -Cl 7 / 57. RY*( 3)Al 1 0.72 1.15 0.026 4. BD ( 1)Al 1 -Cl 7 /117. BD*( 1)Al 1 -Cl 4 1.76 0.75 0.033 4. BD ( 1)Al 1 -Cl 7 /118. BD*( 1)Al 1 -Cl 5 0.78 0.83 0.023 4. BD ( 1)Al 1 -Cl 7 /119. BD*( 1)Al 1 -Cl 6 1.77 0.75 0.033 5. BD ( 1)Al 2 -Br 3 /122. BD*( 1)Al 2 -Cl 4 2.73 0.58 0.036 5. BD ( 1)Al 2 -Br 3 /123. BD*( 1)Al 2 -Cl 6 2.73 0.58 0.036 5. BD ( 1)Al 2 -Br 3 /124. BD*( 1)Al 2 -Br 8 1.92 0.65 0.032 6. BD ( 1)Al 2 -Cl 4 / 60. RY*( 6)Al 1 0.51 1.03 0.021 6. BD ( 1)Al 2 -Cl 4 / 61. RY*( 7)Al 1 0.56 0.88 0.020 6. BD ( 1)Al 2 -Cl 4 / 66. RY*( 3)Al 2 0.61 1.14 0.024 6. BD ( 1)Al 2 -Cl 4 /117. BD*( 1)Al 1 -Cl 4 0.84 0.72 0.023 6. BD ( 1)Al 2 -Cl 4 /118. BD*( 1)Al 1 -Cl 5 0.61 0.80 0.020 6. BD ( 1)Al 2 -Cl 4 /119. BD*( 1)Al 1 -Cl 6 2.00 0.72 0.035 6. BD ( 1)Al 2 -Cl 4 /120. BD*( 1)Al 1 -Cl 7 0.61 0.80 0.020 6. BD ( 1)Al 2 -Cl 4 /121. BD*( 1)Al 2 -Br 3 1.14 0.77 0.027 6. BD ( 1)Al 2 -Cl 4 /123. BD*( 1)Al 2 -Cl 6 3.09 0.70 0.043 6. BD ( 1)Al 2 -Cl 4 /124. BD*( 1)Al 2 -Br 8 1.14 0.77 0.027 7. BD ( 1)Al 2 -Cl 6 / 60. RY*( 6)Al 1 0.51 1.03 0.021 7. BD ( 1)Al 2 -Cl 6 / 61. RY*( 7)Al 1 0.56 0.88 0.020 7. BD ( 1)Al 2 -Cl 6 / 66. RY*( 3)Al 2 0.61 1.14 0.024 7. BD ( 1)Al 2 -Cl 6 /117. BD*( 1)Al 1 -Cl 4 2.00 0.72 0.035 7. BD ( 1)Al 2 -Cl 6 /118. BD*( 1)Al 1 -Cl 5 0.61 0.80 0.020 7. BD ( 1)Al 2 -Cl 6 /119. BD*( 1)Al 1 -Cl 6 0.84 0.72 0.023 7. BD ( 1)Al 2 -Cl 6 /120. BD*( 1)Al 1 -Cl 7 0.61 0.80 0.020 7. BD ( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Br 3 1.14 0.77 0.027 7. BD ( 1)Al 2 -Cl 6 /122. BD*( 1)Al 2 -Cl 4 3.09 0.70 0.043 7. BD ( 1)Al 2 -Cl 6 /124. BD*( 1)Al 2 -Br 8 1.14 0.78 0.027 8. BD ( 1)Al 2 -Br 8 /121. BD*( 1)Al 2 -Br 3 1.92 0.65 0.032 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 6 2.73 0.58 0.036 10. CR ( 2)Al 1 /122. BD*( 1)Al 2 -Cl 4 1.08 4.79 0.067 10. CR ( 2)Al 1 /123. BD*( 1)Al 2 -Cl 6 1.08 4.79 0.067 15. CR ( 2)Al 2 /117. BD*( 1)Al 1 -Cl 4 0.80 4.81 0.057 15. CR ( 2)Al 2 /119. BD*( 1)Al 1 -Cl 6 0.80 4.81 0.057 20. CR ( 2)Cl 4 / 56. RY*( 2)Al 1 0.63 10.53 0.073 20. CR ( 2)Cl 4 / 64. RY*( 1)Al 2 0.60 10.56 0.072 20. CR ( 2)Cl 4 / 66. RY*( 3)Al 2 0.81 10.58 0.083 25. CR ( 2)Cl 5 / 55. RY*( 1)Al 1 0.55 10.20 0.067 25. CR ( 2)Cl 5 / 57. RY*( 3)Al 1 1.44 10.20 0.109 25. CR ( 2)Cl 5 / 59. RY*( 5)Al 1 0.62 10.01 0.071 30. CR ( 2)Cl 6 / 56. RY*( 2)Al 1 0.63 10.53 0.073 30. CR ( 2)Cl 6 / 64. RY*( 1)Al 2 0.60 10.56 0.072 30. CR ( 2)Cl 6 / 66. RY*( 3)Al 2 0.81 10.59 0.083 35. CR ( 2)Cl 7 / 55. RY*( 1)Al 1 0.55 10.20 0.067 35. CR ( 2)Cl 7 / 57. RY*( 3)Al 1 1.44 10.20 0.109 35. CR ( 2)Cl 7 / 59. RY*( 5)Al 1 0.62 10.01 0.070 39. LP ( 1)Br 3 / 64. RY*( 1)Al 2 0.67 1.06 0.024 39. LP ( 1)Br 3 / 65. RY*( 2)Al 2 3.07 1.09 0.052 39. LP ( 1)Br 3 / 68. RY*( 5)Al 2 0.78 0.93 0.024 39. LP ( 1)Br 3 / 73. RY*( 1)Br 3 1.29 10.96 0.107 39. LP ( 1)Br 3 / 76. RY*( 4)Br 3 1.29 9.88 0.101 39. LP ( 1)Br 3 /124. BD*( 1)Al 2 -Br 8 1.12 0.71 0.026 40. LP ( 2)Br 3 / 64. RY*( 1)Al 2 2.06 0.75 0.035 40. LP ( 2)Br 3 / 65. RY*( 2)Al 2 0.96 0.78 0.025 40. LP ( 2)Br 3 /113. RY*( 1)Br 8 0.89 10.65 0.089 40. LP ( 2)Br 3 /116. RY*( 4)Br 8 0.82 9.57 0.081 40. LP ( 2)Br 3 /122. BD*( 1)Al 2 -Cl 4 2.99 0.33 0.028 40. LP ( 2)Br 3 /123. BD*( 1)Al 2 -Cl 6 2.99 0.33 0.028 40. LP ( 2)Br 3 /124. BD*( 1)Al 2 -Br 8 7.18 0.40 0.048 41. LP ( 3)Br 3 / 66. RY*( 3)Al 2 0.95 0.77 0.025 41. LP ( 3)Br 3 / 67. RY*( 4)Al 2 1.47 0.73 0.030 41. LP ( 3)Br 3 /122. BD*( 1)Al 2 -Cl 4 5.97 0.33 0.040 41. LP ( 3)Br 3 /123. BD*( 1)Al 2 -Cl 6 5.97 0.33 0.040 42. LP ( 1)Cl 4 / 56. RY*( 2)Al 1 0.86 1.21 0.029 42. LP ( 1)Cl 4 / 64. RY*( 1)Al 2 0.64 1.25 0.025 42. LP ( 1)Cl 4 / 66. RY*( 3)Al 2 1.14 1.27 0.034 43. LP ( 2)Cl 4 / 65. RY*( 2)Al 2 1.28 0.87 0.030 43. LP ( 2)Cl 4 / 73. RY*( 1)Br 3 0.54 10.74 0.068 43. LP ( 2)Cl 4 / 76. RY*( 4)Br 3 0.51 9.66 0.064 43. LP ( 2)Cl 4 /113. RY*( 1)Br 8 0.54 10.74 0.068 43. LP ( 2)Cl 4 /116. RY*( 4)Br 8 0.51 9.66 0.064 43. LP ( 2)Cl 4 /118. BD*( 1)Al 1 -Cl 5 2.65 0.51 0.033 43. LP ( 2)Cl 4 /120. BD*( 1)Al 1 -Cl 7 2.65 0.51 0.033 43. LP ( 2)Cl 4 /121. BD*( 1)Al 2 -Br 3 3.38 0.49 0.036 43. LP ( 2)Cl 4 /124. BD*( 1)Al 2 -Br 8 3.38 0.49 0.036 44. LP ( 1)Cl 5 / 55. RY*( 1)Al 1 0.63 1.32 0.026 44. LP ( 1)Cl 5 / 57. RY*( 3)Al 1 1.48 1.33 0.039 44. LP ( 1)Cl 5 / 59. RY*( 5)Al 1 0.95 1.13 0.029 44. LP ( 1)Cl 5 /120. BD*( 1)Al 1 -Cl 7 1.07 1.01 0.030 45. LP ( 2)Cl 5 / 55. RY*( 1)Al 1 2.22 0.77 0.037 45. LP ( 2)Cl 5 / 57. RY*( 3)Al 1 0.61 0.77 0.020 45. LP ( 2)Cl 5 /117. BD*( 1)Al 1 -Cl 4 2.88 0.38 0.030 45. LP ( 2)Cl 5 /119. BD*( 1)Al 1 -Cl 6 2.87 0.38 0.030 45. LP ( 2)Cl 5 /120. BD*( 1)Al 1 -Cl 7 6.23 0.46 0.048 46. LP ( 3)Cl 5 / 56. RY*( 2)Al 1 1.28 0.75 0.028 46. LP ( 3)Cl 5 / 58. RY*( 4)Al 1 1.81 0.76 0.034 46. LP ( 3)Cl 5 /117. BD*( 1)Al 1 -Cl 4 6.17 0.38 0.044 46. LP ( 3)Cl 5 /119. BD*( 1)Al 1 -Cl 6 6.18 0.38 0.044 47. LP ( 1)Cl 6 / 56. RY*( 2)Al 1 0.86 1.21 0.029 47. LP ( 1)Cl 6 / 64. RY*( 1)Al 2 0.64 1.25 0.025 47. LP ( 1)Cl 6 / 66. RY*( 3)Al 2 1.14 1.27 0.034 48. LP ( 2)Cl 6 / 65. RY*( 2)Al 2 1.28 0.87 0.030 48. LP ( 2)Cl 6 / 73. RY*( 1)Br 3 0.54 10.74 0.069 48. LP ( 2)Cl 6 / 76. RY*( 4)Br 3 0.51 9.66 0.064 48. LP ( 2)Cl 6 /113. RY*( 1)Br 8 0.54 10.74 0.069 48. LP ( 2)Cl 6 /116. RY*( 4)Br 8 0.51 9.66 0.064 48. LP ( 2)Cl 6 /118. BD*( 1)Al 1 -Cl 5 2.65 0.51 0.033 48. LP ( 2)Cl 6 /120. BD*( 1)Al 1 -Cl 7 2.65 0.51 0.033 48. LP ( 2)Cl 6 /121. BD*( 1)Al 2 -Br 3 3.38 0.49 0.036 48. LP ( 2)Cl 6 /124. BD*( 1)Al 2 -Br 8 3.38 0.49 0.036 49. LP ( 1)Cl 7 / 55. RY*( 1)Al 1 0.63 1.32 0.026 49. LP ( 1)Cl 7 / 57. RY*( 3)Al 1 1.48 1.33 0.040 49. LP ( 1)Cl 7 / 59. RY*( 5)Al 1 0.95 1.13 0.029 49. LP ( 1)Cl 7 /118. BD*( 1)Al 1 -Cl 5 1.07 1.01 0.030 50. LP ( 2)Cl 7 / 55. RY*( 1)Al 1 2.22 0.77 0.037 50. LP ( 2)Cl 7 / 57. RY*( 3)Al 1 0.61 0.77 0.020 50. LP ( 2)Cl 7 /117. BD*( 1)Al 1 -Cl 4 2.88 0.38 0.030 50. LP ( 2)Cl 7 /118. BD*( 1)Al 1 -Cl 5 6.23 0.46 0.048 50. LP ( 2)Cl 7 /119. BD*( 1)Al 1 -Cl 6 2.87 0.38 0.030 51. LP ( 3)Cl 7 / 56. RY*( 2)Al 1 1.28 0.75 0.028 51. LP ( 3)Cl 7 / 58. RY*( 4)Al 1 1.81 0.76 0.034 51. LP ( 3)Cl 7 /117. BD*( 1)Al 1 -Cl 4 6.18 0.38 0.044 51. LP ( 3)Cl 7 /119. BD*( 1)Al 1 -Cl 6 6.18 0.38 0.044 52. LP ( 1)Br 8 / 64. RY*( 1)Al 2 0.67 1.06 0.024 52. LP ( 1)Br 8 / 65. RY*( 2)Al 2 3.07 1.09 0.052 52. LP ( 1)Br 8 / 68. RY*( 5)Al 2 0.78 0.93 0.024 52. LP ( 1)Br 8 /113. RY*( 1)Br 8 1.29 10.96 0.107 52. LP ( 1)Br 8 /116. RY*( 4)Br 8 1.29 9.88 0.101 52. LP ( 1)Br 8 /121. BD*( 1)Al 2 -Br 3 1.12 0.71 0.026 53. LP ( 2)Br 8 / 64. RY*( 1)Al 2 2.06 0.75 0.035 53. LP ( 2)Br 8 / 65. RY*( 2)Al 2 0.96 0.78 0.025 53. LP ( 2)Br 8 / 73. RY*( 1)Br 3 0.89 10.65 0.089 53. LP ( 2)Br 8 / 76. RY*( 4)Br 3 0.82 9.57 0.081 53. LP ( 2)Br 8 /121. BD*( 1)Al 2 -Br 3 7.18 0.40 0.048 53. LP ( 2)Br 8 /122. BD*( 1)Al 2 -Cl 4 2.99 0.33 0.028 53. LP ( 2)Br 8 /123. BD*( 1)Al 2 -Cl 6 2.99 0.33 0.028 54. LP ( 3)Br 8 / 66. RY*( 3)Al 2 0.95 0.77 0.025 54. LP ( 3)Br 8 / 67. RY*( 4)Al 2 1.47 0.73 0.030 54. LP ( 3)Br 8 /122. BD*( 1)Al 2 -Cl 4 5.97 0.33 0.040 54. LP ( 3)Br 8 /123. BD*( 1)Al 2 -Cl 6 5.97 0.33 0.040 117. BD*( 1)Al 1 -Cl 4 / 55. RY*( 1)Al 1 1.12 0.39 0.068 117. BD*( 1)Al 1 -Cl 4 / 56. RY*( 2)Al 1 2.87 0.37 0.108 117. BD*( 1)Al 1 -Cl 4 / 82. RY*( 6)Cl 4 1.25 0.55 0.094 117. BD*( 1)Al 1 -Cl 4 /118. BD*( 1)Al 1 -Cl 5 2.08 0.08 0.037 117. BD*( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Cl 7 2.08 0.08 0.037 119. BD*( 1)Al 1 -Cl 6 / 55. RY*( 1)Al 1 1.11 0.39 0.068 119. BD*( 1)Al 1 -Cl 6 / 56. RY*( 2)Al 1 2.87 0.37 0.108 119. BD*( 1)Al 1 -Cl 6 /100. RY*( 6)Cl 6 1.25 0.55 0.094 119. BD*( 1)Al 1 -Cl 6 /118. BD*( 1)Al 1 -Cl 5 2.08 0.08 0.037 119. BD*( 1)Al 1 -Cl 6 /120. BD*( 1)Al 1 -Cl 7 2.08 0.08 0.037 122. BD*( 1)Al 2 -Cl 4 / 64. RY*( 1)Al 2 1.24 0.42 0.069 122. BD*( 1)Al 2 -Cl 4 / 66. RY*( 3)Al 2 3.53 0.44 0.120 122. BD*( 1)Al 2 -Cl 4 / 71. RY*( 8)Al 2 0.50 0.20 0.033 122. BD*( 1)Al 2 -Cl 4 / 82. RY*( 6)Cl 4 0.87 0.57 0.073 122. BD*( 1)Al 2 -Cl 4 / 84. RY*( 8)Cl 4 0.87 0.68 0.080 122. BD*( 1)Al 2 -Cl 4 /117. BD*( 1)Al 1 -Cl 4 6.64 0.02 0.026 122. BD*( 1)Al 2 -Cl 4 /119. BD*( 1)Al 1 -Cl 6 0.92 0.02 0.010 122. BD*( 1)Al 2 -Cl 4 /121. BD*( 1)Al 2 -Br 3 2.74 0.07 0.037 122. BD*( 1)Al 2 -Cl 4 /124. BD*( 1)Al 2 -Br 8 2.74 0.07 0.037 123. BD*( 1)Al 2 -Cl 6 / 64. RY*( 1)Al 2 1.24 0.42 0.069 123. BD*( 1)Al 2 -Cl 6 / 66. RY*( 3)Al 2 3.53 0.44 0.120 123. BD*( 1)Al 2 -Cl 6 / 71. RY*( 8)Al 2 0.50 0.20 0.033 123. BD*( 1)Al 2 -Cl 6 /100. RY*( 6)Cl 6 0.87 0.57 0.073 123. BD*( 1)Al 2 -Cl 6 /102. RY*( 8)Cl 6 0.87 0.68 0.080 123. BD*( 1)Al 2 -Cl 6 /117. BD*( 1)Al 1 -Cl 4 0.92 0.02 0.010 123. BD*( 1)Al 2 -Cl 6 /119. BD*( 1)Al 1 -Cl 6 6.68 0.02 0.026 123. BD*( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Br 3 2.75 0.07 0.037 123. BD*( 1)Al 2 -Cl 6 /124. BD*( 1)Al 2 -Br 8 2.74 0.07 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 4 1.96759 -0.65981 119(g),123(v),120(g),118(g) 122(g),69(v),121(v),124(v) 64(v),71(v) 2. BD ( 1)Al 1 -Cl 5 1.97725 -0.71413 119(g),117(g),120(g),57(g) 3. BD ( 1)Al 1 -Cl 6 1.96758 -0.65975 117(g),122(v),120(g),118(g) 123(g),69(v),121(v),124(v) 64(v),71(v) 4. BD ( 1)Al 1 -Cl 7 1.97725 -0.71419 119(g),117(g),118(g),57(g) 5. BD ( 1)Al 2 -Br 3 1.96863 -0.55721 122(g),123(g),124(g) 6. BD ( 1)Al 2 -Cl 4 1.96848 -0.68640 123(g),119(v),124(g),121(g) 117(g),118(v),120(v),66(g) 61(v),60(v) 7. BD ( 1)Al 2 -Cl 6 1.96848 -0.68646 122(g),117(v),124(g),121(g) 119(g),118(v),120(v),66(g) 61(v),60(v) 8. BD ( 1)Al 2 -Br 8 1.96863 -0.55722 122(g),123(g),121(g) 9. CR ( 1)Al 1 2.00000 -55.60376 10. CR ( 2)Al 1 1.99933 -4.77333 122(v),123(v) 11. CR ( 3)Al 1 1.99991 -2.80014 12. CR ( 4)Al 1 1.99996 -2.79708 13. CR ( 5)Al 1 1.99991 -2.80206 14. CR ( 1)Al 2 2.00000 -55.61126 15. CR ( 2)Al 2 1.99953 -4.77137 119(v),117(v) 16. CR ( 3)Al 2 1.99994 -2.80299 17. CR ( 4)Al 2 1.99996 -2.80096 18. CR ( 5)Al 2 1.99992 -2.80445 19. CR ( 1)Cl 4 2.00000 -100.65188 20. CR ( 2)Cl 4 1.99979 -10.12835 66(v),56(v),64(v) 21. CR ( 3)Cl 4 1.99994 -7.28048 22. CR ( 4)Cl 4 1.99999 -7.27662 23. CR ( 5)Cl 4 1.99997 -7.27983 24. CR ( 1)Cl 5 2.00000 -100.89663 25. CR ( 2)Cl 5 1.99977 -9.76951 57(v),59(v),55(v) 26. CR ( 3)Cl 5 1.99997 -7.22239 27. CR ( 4)Cl 5 1.99995 -7.22459 28. CR ( 5)Cl 5 1.99999 -7.22153 29. CR ( 1)Cl 6 2.00000 -100.65180 30. CR ( 2)Cl 6 1.99979 -10.12842 66(v),56(v),64(v) 31. CR ( 3)Cl 6 1.99994 -7.28048 32. CR ( 4)Cl 6 1.99999 -7.27662 33. CR ( 5)Cl 6 1.99997 -7.27983 34. CR ( 1)Cl 7 2.00000 -100.89664 35. CR ( 2)Cl 7 1.99977 -9.76946 57(v),59(v),55(v) 36. CR ( 3)Cl 7 1.99997 -7.22239 37. CR ( 4)Cl 7 1.99995 -7.22459 38. CR ( 5)Cl 7 1.99999 -7.22153 39. LP ( 1)Br 3 1.97732 -0.62100 65(v),76(g),73(g),124(v) 68(v),64(v),121(g) 40. LP ( 2)Br 3 1.92510 -0.30981 124(v),123(v),122(v),64(v) 65(v),113(r),116(r) 41. LP ( 3)Br 3 1.91632 -0.31195 122(v),123(v),67(v),66(v) 42. LP ( 1)Cl 4 1.98228 -0.80922 66(v),56(v),64(v) 43. LP ( 2)Cl 4 1.95254 -0.39676 121(v),124(v),118(v),120(v) 65(v),73(r),113(r),76(r) 116(r) 44. LP ( 1)Cl 5 1.98544 -0.89276 57(v),120(v),59(v),55(v) 45. LP ( 2)Cl 5 1.93370 -0.34223 120(v),117(v),119(v),55(v) 57(v) 46. LP ( 3)Cl 5 1.92656 -0.34345 119(v),117(v),58(v),56(v) 47. LP ( 1)Cl 6 1.98228 -0.80922 66(v),56(v),64(v) 48. LP ( 2)Cl 6 1.95254 -0.39676 121(v),124(v),118(v),120(v) 65(v),73(r),113(r),76(r) 116(r) 49. LP ( 1)Cl 7 1.98544 -0.89274 57(v),118(v),59(v),55(v) 50. LP ( 2)Cl 7 1.93369 -0.34224 118(v),117(v),119(v),55(v) 57(v) 51. LP ( 3)Cl 7 1.92656 -0.34345 119(v),117(v),58(v),56(v) 52. LP ( 1)Br 8 1.97732 -0.62099 65(v),116(g),113(g),121(v) 68(v),64(v),124(g) 53. LP ( 2)Br 8 1.92510 -0.30980 121(v),123(v),122(v),64(v) 65(v),73(r),76(r) 54. LP ( 3)Br 8 1.91632 -0.31195 122(v),123(v),67(v),66(v) 55. RY*( 1)Al 1 0.02485 0.42629 56. RY*( 2)Al 1 0.02180 0.40387 57. RY*( 3)Al 1 0.01787 0.43236 58. RY*( 4)Al 1 0.00891 0.41547 59. RY*( 5)Al 1 0.00355 0.23771 60. RY*( 6)Al 1 0.00320 0.34339 61. RY*( 7)Al 1 0.00209 0.19514 62. RY*( 8)Al 1 0.00161 0.27820 63. RY*( 9)Al 1 0.00047 0.17766 64. RY*( 1)Al 2 0.02703 0.43634 65. RY*( 2)Al 2 0.02409 0.46827 66. RY*( 3)Al 2 0.02377 0.45659 67. RY*( 4)Al 2 0.00860 0.41637 68. RY*( 5)Al 2 0.00597 0.31161 69. RY*( 6)Al 2 0.00465 0.32959 70. RY*( 7)Al 2 0.00267 0.37603 71. RY*( 8)Al 2 0.00229 0.21901 72. RY*( 9)Al 2 0.00086 0.21856 73. RY*( 1)Br 3 0.00009 10.34176 74. RY*( 2)Br 3 0.00009 0.55147 75. RY*( 3)Br 3 0.00006 0.59430 76. RY*( 4)Br 3 0.00002 9.26120 77. RY*( 1)Cl 4 0.00069 0.75696 78. RY*( 2)Cl 4 0.00041 0.75460 79. RY*( 3)Cl 4 0.00031 0.78045 80. RY*( 4)Cl 4 0.00021 0.94696 81. RY*( 5)Cl 4 0.00017 0.81846 82. RY*( 6)Cl 4 0.00015 0.58459 83. RY*( 7)Cl 4 0.00011 0.51913 84. RY*( 8)Cl 4 0.00007 0.70294 85. RY*( 9)Cl 4 0.00003 0.70929 86. RY*( 1)Cl 5 0.00022 0.81323 87. RY*( 2)Cl 5 0.00015 0.82301 88. RY*( 3)Cl 5 0.00013 0.58140 89. RY*( 4)Cl 5 0.00009 0.88623 90. RY*( 5)Cl 5 0.00008 0.51099 91. RY*( 6)Cl 5 0.00004 0.78365 92. RY*( 7)Cl 5 0.00001 0.72094 93. RY*( 8)Cl 5 0.00001 0.85122 94. RY*( 9)Cl 5 0.00000 0.82183 95. RY*( 1)Cl 6 0.00069 0.75700 96. RY*( 2)Cl 6 0.00041 0.75458 97. RY*( 3)Cl 6 0.00031 0.78050 98. RY*( 4)Cl 6 0.00021 0.94688 99. RY*( 5)Cl 6 0.00017 0.81845 100. RY*( 6)Cl 6 0.00015 0.58458 101. RY*( 7)Cl 6 0.00011 0.51908 102. RY*( 8)Cl 6 0.00007 0.70295 103. RY*( 9)Cl 6 0.00003 0.70933 104. RY*( 1)Cl 7 0.00022 0.81329 105. RY*( 2)Cl 7 0.00015 0.82291 106. RY*( 3)Cl 7 0.00013 0.58135 107. RY*( 4)Cl 7 0.00009 0.88624 108. RY*( 5)Cl 7 0.00008 0.51099 109. RY*( 6)Cl 7 0.00004 0.78369 110. RY*( 7)Cl 7 0.00001 0.72104 111. RY*( 8)Cl 7 0.00001 0.85121 112. RY*( 9)Cl 7 0.00000 0.82184 113. RY*( 1)Br 8 0.00009 10.34323 114. RY*( 2)Br 8 0.00009 0.55147 115. RY*( 3)Br 8 0.00006 0.59409 116. RY*( 4)Br 8 0.00002 9.26011 117. BD*( 1)Al 1 -Cl 4 0.12374 0.03480 119(g),122(g),56(g),118(g) 120(g),82(g),55(g) 118. BD*( 1)Al 1 -Cl 5 0.07090 0.11574 119. BD*( 1)Al 1 -Cl 6 0.12377 0.03476 117(g),123(g),56(g),118(g) 120(g),100(g),55(g) 120. BD*( 1)Al 1 -Cl 7 0.07090 0.11578 121. BD*( 1)Al 2 -Br 3 0.08312 0.08852 122. BD*( 1)Al 2 -Cl 4 0.14713 0.01813 123(g),117(g),66(g),121(g) 124(g),64(g),82(g),84(g) 119(v) 123. BD*( 1)Al 2 -Cl 6 0.14710 0.01818 122(g),119(g),66(g),121(g) 124(g),64(g),102(g),100(g) 117(v) 124. BD*( 1)Al 2 -Br 8 0.08311 0.08854 ------------------------------- Total Lewis 162.95961 ( 99.3656%) Valence non-Lewis 0.84977 ( 0.5182%) Rydberg non-Lewis 0.19062 ( 0.1162%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0030 0.0035 0.0036 0.5786 0.9759 2.2139 Low frequencies --- 18.7071 51.2220 72.1983 Diagonal vibrational polarizability: 98.3201796 70.0554181 40.9907795 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 18.7066 51.2219 72.1983 Red. masses -- 43.2435 43.7475 50.8679 Frc consts -- 0.0089 0.0676 0.1562 IR Inten -- 0.4708 0.0000 0.5522 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.03 0.00 0.00 0.00 0.00 0.30 0.00 0.00 2 13 0.00 0.13 0.00 0.00 0.00 0.00 0.08 0.00 0.00 3 35 0.31 -0.05 0.00 0.00 0.00 0.32 -0.36 0.25 0.00 4 17 0.00 0.34 0.00 0.00 -0.19 0.00 0.20 0.00 -0.07 5 17 -0.45 -0.28 0.00 0.00 0.00 -0.60 0.46 0.08 0.00 6 17 0.00 0.34 0.00 0.00 0.19 0.00 0.20 0.00 0.07 7 17 0.45 -0.28 0.00 0.00 0.00 0.60 0.46 -0.08 0.00 8 35 -0.31 -0.05 0.00 0.00 0.00 -0.32 -0.36 -0.25 0.00 4 5 6 A A A Frequencies -- 98.2401 111.5892 112.0730 Red. masses -- 44.1620 35.8021 35.9647 Frc consts -- 0.2511 0.2627 0.2662 IR Inten -- 0.0484 0.0000 7.5134 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.17 2 13 0.00 0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.52 3 35 0.30 0.19 0.00 0.00 0.00 -0.10 0.00 0.00 -0.20 4 17 0.00 -0.23 0.00 0.00 0.62 0.00 0.15 0.00 0.46 5 17 0.40 -0.18 0.00 0.00 0.00 -0.32 0.00 0.00 -0.28 6 17 0.00 -0.23 0.00 0.00 -0.62 0.00 -0.15 0.00 0.46 7 17 -0.40 -0.18 0.00 0.00 0.00 0.32 0.00 0.00 -0.28 8 35 -0.30 0.19 0.00 0.00 0.00 0.10 0.00 0.00 -0.20 7 8 9 A A A Frequencies -- 119.9739 159.7258 165.5940 Red. masses -- 40.6214 31.2163 35.4437 Frc consts -- 0.3445 0.4692 0.5726 IR Inten -- 10.5918 1.2054 6.5948 Atom AN X Y Z X Y Z X Y Z 1 13 0.11 0.00 0.00 0.00 0.00 0.56 0.00 -0.34 0.00 2 13 0.37 0.00 0.00 0.00 0.00 -0.45 0.00 -0.08 0.00 3 35 0.00 0.28 0.00 0.00 0.00 0.07 -0.11 -0.07 0.00 4 17 0.25 0.00 0.08 -0.36 0.00 0.11 0.00 0.51 0.00 5 17 -0.43 -0.30 0.00 0.00 0.00 -0.31 0.36 -0.18 0.00 6 17 0.25 0.00 -0.08 0.36 0.00 0.11 0.00 0.51 0.00 7 17 -0.43 0.30 0.00 0.00 0.00 -0.31 -0.36 -0.18 0.00 8 35 0.00 -0.28 0.00 0.00 0.00 0.07 0.11 -0.07 0.00 10 11 12 A A A Frequencies -- 186.8122 263.2239 270.4930 Red. masses -- 41.1718 31.0081 38.0519 Frc consts -- 0.8466 1.2658 1.6404 IR Inten -- 1.5749 0.0380 13.7284 Atom AN X Y Z X Y Z X Y Z 1 13 -0.49 0.00 0.00 0.00 0.00 0.49 -0.30 0.00 0.00 2 13 0.20 0.00 0.00 0.00 0.00 -0.51 0.19 0.00 0.00 3 35 0.13 0.28 0.00 0.00 0.00 -0.01 -0.12 -0.18 0.00 4 17 -0.25 0.00 0.22 0.50 0.00 0.00 0.40 0.00 0.41 5 17 0.06 0.38 0.00 0.00 0.00 0.04 -0.08 0.23 0.00 6 17 -0.25 0.00 -0.22 -0.50 0.00 0.00 0.40 0.00 -0.41 7 17 0.06 -0.38 0.00 0.00 0.00 0.04 -0.08 -0.23 0.00 8 35 0.13 -0.28 0.00 0.00 0.00 -0.01 -0.12 0.18 0.00 13 14 15 A A A Frequencies -- 322.4914 412.9400 418.3091 Red. masses -- 34.3233 29.3507 29.9304 Frc consts -- 2.1032 2.9488 3.0857 IR Inten -- 41.3659 149.5948 308.7035 Atom AN X Y Z X Y Z X Y Z 1 13 0.28 0.00 0.00 0.00 0.00 0.61 0.16 0.00 -0.01 2 13 0.14 0.00 0.00 0.01 0.00 0.58 0.88 0.00 -0.01 3 35 -0.02 -0.03 0.00 0.00 0.00 -0.02 -0.07 -0.11 0.00 4 17 -0.28 0.00 0.49 0.00 0.00 -0.38 -0.18 0.00 -0.16 5 17 0.17 -0.31 0.00 0.00 0.00 -0.04 -0.06 0.12 0.00 6 17 -0.28 0.00 -0.49 0.00 0.00 -0.38 -0.18 0.00 0.17 7 17 0.17 0.31 0.00 0.00 0.00 -0.04 -0.06 -0.12 0.00 8 35 -0.02 0.03 0.00 0.00 0.00 -0.02 -0.07 0.11 0.00 16 17 18 A A A Frequencies -- 495.4627 502.8870 615.4836 Red. masses -- 30.1795 29.6591 29.0985 Frc consts -- 4.3650 4.4193 6.4946 IR Inten -- 133.8177 105.4344 177.0307 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.03 0.00 0.78 0.00 0.00 0.00 0.86 0.00 2 13 0.00 0.97 0.00 -0.24 0.00 0.00 0.00 0.04 0.00 3 35 -0.08 -0.16 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 4 17 0.00 -0.03 0.00 -0.04 0.00 0.11 0.00 -0.01 0.00 5 17 -0.01 0.02 0.00 -0.20 0.33 0.00 0.17 -0.32 0.00 6 17 0.00 -0.03 0.00 -0.04 0.00 -0.11 0.00 -0.01 0.00 7 17 0.01 0.02 0.00 -0.20 -0.33 0.00 -0.17 -0.32 0.00 8 35 0.08 -0.16 0.00 0.02 -0.02 0.00 0.00 -0.01 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 35 and mass 78.91834 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 17 and mass 34.96885 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 -- 3719.611396511.861338908.56725 X 1.00000 0.00000 0.00005 Y 0.00000 1.00000 -0.00007 Z -0.00005 0.00007 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02329 0.01330 0.00972 Rotational constants (GHZ): 0.48520 0.27715 0.20258 Zero-point vibrational energy 26302.4 (Joules/Mol) 6.28644 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.91 73.70 103.88 141.35 160.55 (Kelvin) 161.25 172.62 229.81 238.25 268.78 378.72 389.18 463.99 594.13 601.85 712.86 723.54 885.54 Zero-point correction= 0.010018 (Hartree/Particle) Thermal correction to Energy= 0.022568 Thermal correction to Enthalpy= 0.023512 Thermal correction to Gibbs Free Energy= -0.034111 Sum of electronic and zero-point Energies= -2352.406326 Sum of electronic and thermal Energies= -2352.393775 Sum of electronic and thermal Enthalpies= -2352.392831 Sum of electronic and thermal Free Energies= -2352.450455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.162 36.762 121.279 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.733 Vibrational 12.384 30.801 44.079 Vibration 1 0.593 1.986 6.767 Vibration 2 0.595 1.977 4.770 Vibration 3 0.598 1.967 4.093 Vibration 4 0.604 1.950 3.489 Vibration 5 0.607 1.940 3.241 Vibration 6 0.607 1.939 3.233 Vibration 7 0.609 1.933 3.101 Vibration 8 0.622 1.892 2.553 Vibration 9 0.624 1.885 2.485 Vibration 10 0.632 1.858 2.259 Vibration 11 0.670 1.740 1.640 Vibration 12 0.674 1.728 1.593 Vibration 13 0.707 1.630 1.297 Vibration 14 0.777 1.442 0.916 Vibration 15 0.781 1.430 0.898 Vibration 16 0.851 1.260 0.670 Vibration 17 0.858 1.244 0.651 Vibration 18 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.489796D+16 15.690015 36.127595 Total V=0 0.198609D+21 20.297999 46.737870 Vib (Bot) 0.359332D+01 0.555496 1.279076 Vib (Bot) 1 0.110739D+02 1.044299 2.404588 Vib (Bot) 2 0.403535D+01 0.605881 1.395092 Vib (Bot) 3 0.285575D+01 0.455721 1.049336 Vib (Bot) 4 0.208975D+01 0.320094 0.737044 Vib (Bot) 5 0.183479D+01 0.263585 0.606927 Vib (Bot) 6 0.182667D+01 0.261661 0.602497 Vib (Bot) 7 0.170336D+01 0.231307 0.532603 Vib (Bot) 8 0.126581D+01 0.102369 0.235713 Vib (Bot) 9 0.121872D+01 0.085903 0.197799 Vib (Bot) 10 0.107258D+01 0.030429 0.070065 Vib (Bot) 11 0.736720D+00 -0.132698 -0.305548 Vib (Bot) 12 0.714299D+00 -0.146120 -0.336453 Vib (Bot) 13 0.582037D+00 -0.235050 -0.541222 Vib (Bot) 14 0.427501D+00 -0.369063 -0.849799 Vib (Bot) 15 0.420302D+00 -0.376439 -0.866782 Vib (Bot) 16 0.333050D+00 -0.477491 -1.099463 Vib (Bot) 17 0.325981D+00 -0.486808 -1.120917 Vib (Bot) 18 0.238735D+00 -0.622085 -1.432403 Vib (V=0) 0.145707D+06 5.163479 11.889351 Vib (V=0) 1 0.115851D+02 1.063901 2.449724 Vib (V=0) 2 0.456621D+01 0.659556 1.518683 Vib (V=0) 3 0.339919D+01 0.531376 1.223538 Vib (V=0) 4 0.264873D+01 0.423038 0.974081 Vib (V=0) 5 0.240169D+01 0.380518 0.876174 Vib (V=0) 6 0.239387D+01 0.379100 0.872910 Vib (V=0) 7 0.227523D+01 0.357025 0.822081 Vib (V=0) 8 0.186098D+01 0.269743 0.621105 Vib (V=0) 9 0.181730D+01 0.259426 0.597350 Vib (V=0) 10 0.168339D+01 0.226186 0.520812 Vib (V=0) 11 0.139037D+01 0.143130 0.329569 Vib (V=0) 12 0.137191D+01 0.137325 0.316202 Vib (V=0) 13 0.126731D+01 0.102883 0.236898 Vib (V=0) 14 0.115784D+01 0.063650 0.146559 Vib (V=0) 15 0.115319D+01 0.061900 0.142530 Vib (V=0) 16 0.110077D+01 0.041696 0.096008 Vib (V=0) 17 0.109688D+01 0.040158 0.092468 Vib (V=0) 18 0.105407D+01 0.022870 0.052659 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.525838D+07 6.720852 15.475333 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000021088 -0.000018435 -0.000010171 2 13 -0.000049878 -0.000001890 0.000009229 3 35 0.000002570 -0.000008077 -0.000000854 4 17 0.000006369 -0.000006974 -0.000006805 5 17 0.000036747 0.000032915 0.000000994 6 17 -0.000005498 -0.000007064 0.000007368 7 17 0.000017368 -0.000007854 0.000001467 8 35 0.000013411 0.000017379 -0.000001228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049878 RMS 0.000017188 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 0.00477 0.01084 0.01708 0.01733 Eigenvalues --- 0.01847 0.02290 0.03053 0.03873 0.05477 Eigenvalues --- 0.08320 0.11703 0.13868 0.19230 0.22894 Eigenvalues --- 0.29120 0.32733 0.42281 Angle between quadratic step and forces= 59.57 degrees. Linear search not attempted -- first point. TrRot= 0.000056 -0.000008 0.000007 0.000000 -0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.23699 -0.00002 0.00000 0.00001 0.00007 -4.23693 Y1 -0.00012 -0.00002 0.00000 0.00004 0.00003 -0.00009 Z1 0.00000 -0.00001 0.00000 -0.00020 -0.00020 -0.00020 X2 1.89749 -0.00005 0.00000 -0.00073 -0.00067 1.89682 Y2 -0.00003 0.00000 0.00000 0.00010 0.00009 0.00005 Z2 -0.00013 0.00001 0.00000 0.00020 0.00020 0.00007 X3 3.99939 0.00000 0.00000 -0.00062 -0.00056 3.99883 Y3 -3.75359 -0.00001 0.00000 0.00004 0.00004 -3.75355 Z3 -0.00008 0.00000 0.00000 -0.00002 -0.00001 -0.00009 X4 -1.17636 0.00001 0.00000 -0.00022 -0.00016 -1.17652 Y4 -0.00004 -0.00001 0.00000 -0.00018 -0.00019 -0.00023 Z4 3.07528 -0.00001 0.00000 0.00013 0.00013 3.07541 X5 -6.16292 0.00004 0.00000 0.00098 0.00103 -6.16189 Y5 -3.45403 0.00003 0.00000 -0.00019 -0.00020 -3.45423 Z5 -0.00053 0.00000 0.00000 0.00001 0.00001 -0.00052 X6 -1.17604 -0.00001 0.00000 -0.00026 -0.00021 -1.17625 Y6 0.00039 -0.00001 0.00000 -0.00019 -0.00020 0.00019 Z6 -3.07541 0.00001 0.00000 -0.00013 -0.00013 -3.07554 X7 -6.16286 0.00002 0.00000 0.00077 0.00082 -6.16204 Y7 3.45363 -0.00001 0.00000 0.00035 0.00034 3.45397 Z7 -0.00014 0.00000 0.00000 0.00009 0.00009 -0.00005 X8 3.99897 0.00001 0.00000 -0.00037 -0.00032 3.99866 Y8 3.75367 0.00002 0.00000 0.00010 0.00009 3.75376 Z8 0.00052 0.00000 0.00000 -0.00011 -0.00011 0.00042 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001034 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-3.748700D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-021|Freq|RB3LYP|Gen|Al2Br2Cl4|JWY17|24- May-2019|0||# freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput integral=grid=ultrafine pseudo=read||Al2Cl4Br2 Opt Term Br||0,1|Al,-2. 242121,-0.000062,-0.000001|Al,1.004109,-0.000018,-0.00007|Br,2.116386, -1.986314,-0.000042|Cl,-0.622503,-0.000021,1.627366|Cl,-3.261277,-1.82 7792,-0.000282|Cl,-0.622336,0.000205,-1.627438|Cl,-3.261247,1.827583,- 0.000076|Br,2.116166,1.986356,0.000277||Version=EM64W-G09RevD.01|State =1-A|HF=-2352.4163437|RMSD=7.032e-009|RMSF=1.719e-005|ZeroPoint=0.0100 181|Thermal=0.0225682|Dipole=-0.0737192,-0.0000398,0.0000063|DipoleDer iv=2.3086425,0.0000548,0.0000572,0.0000786,1.8828695,0.0000258,0.00005 92,0.0000256,1.3342982,2.2354662,-0.0000392,0.0000579,-0.0000811,1.896 1052,0.0000544,0.0000519,0.0000536,1.2753496,-0.5206874,0.2142401,0.,0 .2871099,-0.7796988,-0.0000135,-0.0000056,0.0000026,-0.28232,-1.148253 3,-0.0000291,0.0290132,-0.0000121,-0.3142945,-0.0000153,0.0317897,0.00 00103,-0.7025215,-0.6031316,-0.2329966,-0.0000336,-0.3346317,-0.795471 7,-0.0000565,-0.0000529,-0.0000712,-0.3199861,-1.1482472,-0.0000184,-0 .0290546,-0.000009,-0.314299,0.0000688,-0.0317766,0.0000436,-0.7025266 ,-0.6031375,0.2329848,-0.0000063,0.3346482,-0.7954596,0.0000016,-0.000 0142,0.0000189,-0.3199701,-0.5206517,-0.2141964,-0.0000338,-0.2871027, -0.7797511,-0.0000653,-0.0000515,-0.0000834,-0.2823236|Polar=116.97448 78,-0.0008104,119.6036125,0.0033008,0.0029856,78.179226|PG=C01 [X(Al2B r2Cl4)]|NImag=0||0.16597070,-0.00002769,0.26676154,0.00004170,0.000010 00,0.08125522,-0.02301684,-0.00000075,-0.00000101,0.14597549,-0.000000 15,0.00564631,-0.00000217,0.00000132,0.21098383,-0.00000105,-0.0000020 8,0.03627111,0.00003750,0.00001111,0.07693191,0.00269380,0.00000121,0. 00000037,-0.03483705,0.04846135,-0.00000110,0.03997787,-0.00238909,-0. 00134850,0.00000002,0.04766760,-0.09751216,0.00000144,-0.05484767,0.10 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ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 0 hours 1 minutes 36.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 24 11:58:17 2019.