Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10046909/Gau-27382.inp" -scrdir="/home/scan-user-1/run/10046909/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 27384. 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: ES64L-G09RevD.01 24-Apr-2013 4-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1661154.cx1/rwf -------------------------------------------------------------- # freq b3lyp/gen pop=nbo geom=connectivity pseudo=read gfinput -------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=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 Bridging Cl2 Frequency analysis ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0.00001 -0.00011 1.62766 Cl -0.00004 -0.00008 -1.62769 Br -3.29039 -0.79722 0.00001 Br 3.29028 0.79734 0. Al 1.50311 -0.60981 0.00004 Al -1.50308 0.60976 -0.00004 Cl 1.74825 -2.68861 -0.00002 Cl -1.74802 2.68858 0.00002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000006 -0.000108 1.627664 2 17 0 -0.000038 -0.000080 -1.627689 3 35 0 -3.290386 -0.797216 0.000012 4 35 0 3.290280 0.797338 -0.000002 5 13 0 1.503111 -0.609807 0.000041 6 13 0 -1.503081 0.609758 -0.000039 7 17 0 1.748246 -2.688608 -0.000018 8 17 0 -1.748020 2.688583 0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.255353 0.000000 3 Br 3.756503 3.756491 0.000000 4 Br 3.756477 3.756519 6.771098 0.000000 5 Al 2.297872 2.297984 4.797159 2.274649 0.000000 6 Al 2.297961 2.297887 2.274651 4.797030 3.244153 7 Cl 3.596349 3.596386 5.381931 3.811783 2.093204 8 Cl 3.596370 3.596358 3.811783 5.381568 4.631331 6 7 8 6 Al 0.000000 7 Cl 4.631452 0.000000 8 Cl 2.093205 6.413896 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 17 0 0.000006 0.000108 -1.627664 2 17 0 -0.000038 0.000080 1.627689 3 35 0 -3.290386 0.797215 -0.000012 4 35 0 3.290280 -0.797337 0.000002 5 13 0 1.503111 0.609807 -0.000041 6 13 0 -1.503081 -0.609758 0.000039 7 17 0 1.748246 2.688608 0.000018 8 17 0 -1.748019 -2.688583 -0.000021 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236759 0.2265636 0.1892540 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 17 No pseudopotential on this center. 2 17 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 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 5 13 No pseudopotential on this center. 6 13 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 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 **** 2 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 **** 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 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 **** 5 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 **** 6 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 **** 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 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 **** 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 824.0444741334 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.61D-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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41629814 A.U. after 12 cycles NFock= 12 Conv=0.48D-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= 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 canonical form, NReq=31161987. 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= 9.61D+01 3.20D+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= 9.30D+00 8.53D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.77D-01 1.13D-01. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 4.07D-03 1.18D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 6.24D-06 5.22D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 9.33D-09 2.31D-05. 8 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 9.89D-12 6.61D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.09D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 104.81 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 -- -101.59187-101.59184-101.53726-101.53726 -56.16341 Alpha occ. eigenvalues -- -56.16339 -9.52760 -9.52754 -9.47104 -9.47102 Alpha occ. eigenvalues -- -7.28557 -7.28555 -7.28469 -7.28468 -7.28126 Alpha occ. eigenvalues -- -7.28123 -7.23066 -7.23065 -7.22600 -7.22599 Alpha occ. eigenvalues -- -7.22578 -7.22577 -4.25127 -4.25125 -2.80525 Alpha occ. eigenvalues -- -2.80525 -2.80447 -2.80444 -2.80276 -2.80275 Alpha occ. eigenvalues -- -0.91071 -0.88782 -0.83738 -0.83564 -0.78025 Alpha occ. eigenvalues -- -0.77923 -0.51122 -0.50854 -0.46397 -0.43355 Alpha occ. eigenvalues -- -0.43003 -0.41247 -0.40897 -0.40146 -0.38857 Alpha occ. eigenvalues -- -0.37176 -0.35672 -0.35277 -0.34938 -0.34832 Alpha occ. eigenvalues -- -0.32578 -0.32046 -0.32031 -0.31840 Alpha virt. eigenvalues -- -0.06374 -0.04760 -0.03197 0.01415 0.01967 Alpha virt. eigenvalues -- 0.02815 0.03031 0.05061 0.08433 0.11539 Alpha virt. eigenvalues -- 0.13245 0.14619 0.15184 0.16951 0.18327 Alpha virt. eigenvalues -- 0.19625 0.27896 0.32933 0.33018 0.33238 Alpha virt. eigenvalues -- 0.33675 0.35188 0.37263 0.37414 0.37829 Alpha virt. eigenvalues -- 0.41232 0.43381 0.44130 0.47420 0.47870 Alpha virt. eigenvalues -- 0.49359 0.52537 0.53275 0.53312 0.53576 Alpha virt. eigenvalues -- 0.54351 0.55200 0.55385 0.58856 0.61797 Alpha virt. eigenvalues -- 0.61952 0.63479 0.63967 0.64587 0.64684 Alpha virt. eigenvalues -- 0.67044 0.68867 0.74305 0.79827 0.80539 Alpha virt. eigenvalues -- 0.81845 0.84459 0.84678 0.84803 0.85493 Alpha virt. eigenvalues -- 0.85647 0.86740 0.89818 0.95111 0.95479 Alpha virt. eigenvalues -- 0.96901 0.98003 1.05158 1.06584 1.09207 Alpha virt. eigenvalues -- 1.14472 1.25549 1.25874 19.29932 19.41081 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.883380 -0.049967 -0.018058 -0.018059 0.199223 0.199186 2 Cl -0.049967 16.883403 -0.018059 -0.018057 0.199183 0.199219 3 Br -0.018058 -0.018059 6.756671 -0.000003 -0.001649 0.448368 4 Br -0.018059 -0.018057 -0.000003 6.756671 0.448366 -0.001648 5 Al 0.199223 0.199183 -0.001649 0.448366 11.291322 -0.044046 6 Al 0.199186 0.199219 0.448368 -0.001648 -0.044046 11.291323 7 Cl -0.018493 -0.018491 0.000001 -0.017347 0.420057 -0.004660 8 Cl -0.018492 -0.018493 -0.017347 0.000001 -0.004660 0.420056 7 8 1 Cl -0.018493 -0.018492 2 Cl -0.018491 -0.018493 3 Br 0.000001 -0.017347 4 Br -0.017347 0.000001 5 Al 0.420057 -0.004660 6 Al -0.004660 0.420056 7 Cl 16.822485 -0.000003 8 Cl -0.000003 16.822488 Mulliken charges: 1 1 Cl -0.158721 2 Cl -0.158738 3 Br -0.149924 4 Br -0.149923 5 Al 0.492204 6 Al 0.492202 7 Cl -0.183549 8 Cl -0.183551 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.158721 2 Cl -0.158738 3 Br -0.149924 4 Br -0.149923 5 Al 0.492204 6 Al 0.492202 7 Cl -0.183549 8 Cl -0.183551 APT charges: 1 1 Cl -0.722174 2 Cl -0.722178 3 Br -0.519626 4 Br -0.519624 5 Al 1.822439 6 Al 1.822437 7 Cl -0.580638 8 Cl -0.580636 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.722174 2 Cl -0.722178 3 Br -0.519626 4 Br -0.519624 5 Al 1.822439 6 Al 1.822437 7 Cl -0.580638 8 Cl -0.580636 Electronic spatial extent (au): = 2636.3530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9809 YY= -114.5515 ZZ= -102.8987 XY= -0.3254 XZ= -0.0004 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.5039 YY= -3.0745 ZZ= 8.5783 XY= -0.3254 XZ= -0.0004 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0028 YYY= -0.0046 ZZZ= -0.0008 XYY= -0.0019 XXY= -0.0019 XXZ= -0.0001 XZZ= -0.0012 YZZ= -0.0012 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3049.8781 YYYY= -1433.9307 ZZZZ= -521.5012 XXXY= -194.0399 XXXZ= 0.0007 YYYX= -216.0777 YYYZ= 0.0003 ZZZX= 0.0016 ZZZY= -0.0005 XXYY= -743.1105 XXZZ= -568.6567 YYZZ= -325.7746 XXYZ= -0.0016 YYXZ= 0.0007 ZZXY= -54.2018 N-N= 8.240444741334D+02 E-N=-7.231517167922D+03 KE= 2.329926704485D+03 Exact polarizability: 124.232 -7.221 112.026 0.000 0.000 78.181 Approx polarizability: 156.515 -19.573 158.281 0.001 0.000 111.090 ******************************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 Bridging Cl2 Frequency analysis Storage needed: 46708 in NPA, 61958 in NBO ( 917503600 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.72267 2 Cl 1 S Cor( 2S) 1.99979 -10.05653 3 Cl 1 S Val( 3S) 1.86627 -1.13334 4 Cl 1 S Ryd( 4S) 0.00065 0.70257 5 Cl 1 px Cor( 2p) 1.99994 -7.28007 6 Cl 1 px Val( 3p) 1.78965 -0.41277 7 Cl 1 px Ryd( 4p) 0.00015 0.62424 8 Cl 1 py Cor( 2p) 1.99998 -7.27721 9 Cl 1 py Val( 3p) 1.92621 -0.39965 10 Cl 1 py Ryd( 4p) 0.00013 0.52808 11 Cl 1 pz Cor( 2p) 1.99997 -7.27993 12 Cl 1 pz Val( 3p) 1.84060 -0.42397 13 Cl 1 pz Ryd( 4p) 0.00024 0.52234 14 Cl 1 dxy Ryd( 3d) 0.00036 0.83429 15 Cl 1 dxz Ryd( 3d) 0.00316 0.93979 16 Cl 1 dyz Ryd( 3d) 0.00151 0.83030 17 Cl 1 dx2y2 Ryd( 3d) 0.00040 0.83580 18 Cl 1 dz2 Ryd( 3d) 0.00193 0.83371 19 Cl 2 S Cor( 1S) 2.00000 -100.72267 20 Cl 2 S Cor( 2S) 1.99979 -10.05653 21 Cl 2 S Val( 3S) 1.86627 -1.13334 22 Cl 2 S Ryd( 4S) 0.00065 0.70257 23 Cl 2 px Cor( 2p) 1.99994 -7.28007 24 Cl 2 px Val( 3p) 1.78965 -0.41277 25 Cl 2 px Ryd( 4p) 0.00015 0.62424 26 Cl 2 py Cor( 2p) 1.99998 -7.27721 27 Cl 2 py Val( 3p) 1.92621 -0.39965 28 Cl 2 py Ryd( 4p) 0.00013 0.52808 29 Cl 2 pz Cor( 2p) 1.99997 -7.27993 30 Cl 2 pz Val( 3p) 1.84059 -0.42397 31 Cl 2 pz Ryd( 4p) 0.00024 0.52234 32 Cl 2 dxy Ryd( 3d) 0.00036 0.83429 33 Cl 2 dxz Ryd( 3d) 0.00316 0.93978 34 Cl 2 dyz Ryd( 3d) 0.00151 0.83030 35 Cl 2 dx2y2 Ryd( 3d) 0.00040 0.83580 36 Cl 2 dz2 Ryd( 3d) 0.00193 0.83371 37 Br 3 S Val( 4S) 1.89089 -0.71005 38 Br 3 S Ryd( 5S) 0.00002 19.04988 39 Br 3 px Val( 4p) 1.75812 -0.32298 40 Br 3 px Ryd( 5p) 0.00065 0.60306 41 Br 3 py Val( 4p) 1.82754 -0.31830 42 Br 3 py Ryd( 5p) 0.00057 0.57338 43 Br 3 pz Val( 4p) 1.91947 -0.31189 44 Br 3 pz Ryd( 5p) 0.00023 0.55464 45 Br 4 S Val( 4S) 1.89089 -0.71005 46 Br 4 S Ryd( 5S) 0.00002 19.04989 47 Br 4 px Val( 4p) 1.75815 -0.32298 48 Br 4 px Ryd( 5p) 0.00065 0.60306 49 Br 4 py Val( 4p) 1.82751 -0.31831 50 Br 4 py Ryd( 5p) 0.00057 0.57337 51 Br 4 pz Val( 4p) 1.91947 -0.31189 52 Br 4 pz Ryd( 5p) 0.00023 0.55464 53 Al 5 S Cor( 1S) 2.00000 -55.60894 54 Al 5 S Cor( 2S) 1.99944 -4.77052 55 Al 5 S Val( 3S) 0.63372 -0.22827 56 Al 5 S Ryd( 4S) 0.00112 0.18519 57 Al 5 px Cor( 2p) 1.99993 -2.80149 58 Al 5 px Val( 3p) 0.33543 -0.02364 59 Al 5 px Ryd( 4p) 0.00696 0.20391 60 Al 5 py Cor( 2p) 1.99995 -2.79915 61 Al 5 py Val( 3p) 0.34212 -0.02028 62 Al 5 py Ryd( 4p) 0.00828 0.20719 63 Al 5 pz Cor( 2p) 1.99992 -2.80330 64 Al 5 pz Val( 3p) 0.29882 -0.06801 65 Al 5 pz Ryd( 4p) 0.00416 0.14223 66 Al 5 dxy Ryd( 3d) 0.01551 0.48064 67 Al 5 dxz Ryd( 3d) 0.01047 0.48623 68 Al 5 dyz Ryd( 3d) 0.00895 0.42110 69 Al 5 dx2y2 Ryd( 3d) 0.01400 0.49907 70 Al 5 dz2 Ryd( 3d) 0.00510 0.46671 71 Al 6 S Cor( 1S) 2.00000 -55.60894 72 Al 6 S Cor( 2S) 1.99944 -4.77052 73 Al 6 S Val( 3S) 0.63372 -0.22826 74 Al 6 S Ryd( 4S) 0.00112 0.18518 75 Al 6 px Cor( 2p) 1.99993 -2.80149 76 Al 6 px Val( 3p) 0.33543 -0.02364 77 Al 6 px Ryd( 4p) 0.00696 0.20392 78 Al 6 py Cor( 2p) 1.99995 -2.79915 79 Al 6 py Val( 3p) 0.34211 -0.02029 80 Al 6 py Ryd( 4p) 0.00828 0.20718 81 Al 6 pz Cor( 2p) 1.99992 -2.80330 82 Al 6 pz Val( 3p) 0.29882 -0.06800 83 Al 6 pz Ryd( 4p) 0.00416 0.14223 84 Al 6 dxy Ryd( 3d) 0.01551 0.48063 85 Al 6 dxz Ryd( 3d) 0.01047 0.48622 86 Al 6 dyz Ryd( 3d) 0.00895 0.42111 87 Al 6 dx2y2 Ryd( 3d) 0.01400 0.49908 88 Al 6 dz2 Ryd( 3d) 0.00510 0.46671 89 Cl 7 S Cor( 1S) 2.00000 -100.87473 90 Cl 7 S Cor( 2S) 1.99977 -9.78033 91 Cl 7 S Val( 3S) 1.88577 -1.09775 92 Cl 7 S Ryd( 4S) 0.00018 0.68556 93 Cl 7 px Cor( 2p) 1.99998 -7.22195 94 Cl 7 px Val( 3p) 1.92706 -0.34169 95 Cl 7 px Ryd( 4p) 0.00030 0.56036 96 Cl 7 py Cor( 2p) 1.99994 -7.22626 97 Cl 7 py Val( 3p) 1.74414 -0.37629 98 Cl 7 py Ryd( 4p) 0.00127 0.48537 99 Cl 7 pz Cor( 2p) 1.99999 -7.22212 100 Cl 7 pz Val( 3p) 1.92288 -0.34337 101 Cl 7 pz Ryd( 4p) 0.00035 0.50879 102 Cl 7 dxy Ryd( 3d) 0.00142 0.89594 103 Cl 7 dxz Ryd( 3d) 0.00003 0.85186 104 Cl 7 dyz Ryd( 3d) 0.00127 0.88603 105 Cl 7 dx2y2 Ryd( 3d) 0.00248 1.00812 106 Cl 7 dz2 Ryd( 3d) 0.00084 0.90601 107 Cl 8 S Cor( 1S) 2.00000 -100.87473 108 Cl 8 S Cor( 2S) 1.99977 -9.78033 109 Cl 8 S Val( 3S) 1.88577 -1.09775 110 Cl 8 S Ryd( 4S) 0.00018 0.68557 111 Cl 8 px Cor( 2p) 1.99998 -7.22195 112 Cl 8 px Val( 3p) 1.92707 -0.34169 113 Cl 8 px Ryd( 4p) 0.00030 0.56035 114 Cl 8 py Cor( 2p) 1.99994 -7.22626 115 Cl 8 py Val( 3p) 1.74414 -0.37628 116 Cl 8 py Ryd( 4p) 0.00127 0.48537 117 Cl 8 pz Cor( 2p) 1.99999 -7.22212 118 Cl 8 pz Val( 3p) 1.92288 -0.34337 119 Cl 8 pz Ryd( 4p) 0.00035 0.50879 120 Cl 8 dxy Ryd( 3d) 0.00142 0.89594 121 Cl 8 dxz Ryd( 3d) 0.00003 0.85186 122 Cl 8 dyz Ryd( 3d) 0.00127 0.88603 123 Cl 8 dx2y2 Ryd( 3d) 0.00248 1.00813 124 Cl 8 dz2 Ryd( 3d) 0.00084 0.90601 [ 56 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 -0.43095 9.99969 7.42273 0.00854 17.43095 Cl 2 -0.43096 9.99969 7.42273 0.00854 17.43096 Br 3 -0.39749 28.00000 7.39602 0.00147 35.39749 Br 4 -0.39749 28.00000 7.39602 0.00147 35.39749 Al 5 1.31613 9.99923 1.61008 0.07455 11.68387 Al 6 1.31613 9.99923 1.61008 0.07455 11.68387 Cl 7 -0.48768 9.99968 7.47985 0.00815 17.48768 Cl 8 -0.48768 9.99968 7.47985 0.00815 17.48768 ======================================================================= * Total * 0.00000 115.99720 47.81736 0.18543 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99720 ( 99.9953% of 60) Valence 47.81736 ( 99.6195% of 48) Natural Minimal Basis 163.81457 ( 99.8869% of 164) Natural Rydberg Basis 0.18543 ( 0.1131% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 2 [core]3S( 1.87)3p( 5.56)3d( 0.01) Br 3 [core]4S( 1.89)4p( 5.51) Br 4 [core]4S( 1.89)4p( 5.51) Al 5 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Al 6 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Cl 7 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 8 [core]3S( 1.89)3p( 5.59)3d( 0.01) 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) 1.90 162.96674 1.03326 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 46.96955 ( 97.853% of 48) ================== ============================ Total Lewis 162.96674 ( 99.370% of 164) ----------------------------------------------------- Valence non-Lewis 0.84711 ( 0.517% of 164) Rydberg non-Lewis 0.18615 ( 0.114% of 164) ================== ============================ Total non-Lewis 1.03326 ( 0.630% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96823) BD ( 1)Cl 1 -Al 5 ( 87.94%) 0.9378*Cl 1 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 -0.0002 0.4769 0.0078 0.0000 0.6566 0.0005 0.0000 0.2605 0.0002 0.0000 0.5216 -0.0048 0.0070 0.0288 0.0115 0.0075 0.0175 ( 12.06%) 0.3473*Al 5 s( 20.15%)p 3.80( 76.63%)d 0.16( 3.22%) 0.0000 -0.0010 0.4487 0.0128 0.0002 -0.4960 -0.0153 0.0001 -0.2065 -0.0046 -0.0002 -0.6894 -0.0462 0.0619 0.1381 0.0591 0.0618 0.0448 2. (1.96822) BD ( 1)Cl 1 -Al 6 ( 87.94%) 0.9378*Cl 1 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 0.0002 -0.4769 -0.0078 0.0000 0.6566 0.0005 0.0000 0.2606 0.0002 0.0000 -0.5216 0.0048 -0.0070 0.0288 0.0115 -0.0074 -0.0175 ( 12.06%) 0.3473*Al 6 s( 20.14%)p 3.80( 76.63%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0002 -0.4959 -0.0153 0.0001 -0.2066 -0.0046 0.0002 0.6894 0.0462 -0.0619 0.1381 0.0591 -0.0618 -0.0447 3. (1.96822) BD ( 1)Cl 2 -Al 5 ( 87.94%) 0.9378*Cl 2 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 -0.0002 0.4769 0.0078 0.0000 0.6566 0.0005 0.0000 0.2605 0.0002 0.0000 -0.5216 0.0048 0.0070 -0.0288 -0.0115 0.0075 0.0175 ( 12.06%) 0.3473*Al 5 s( 20.14%)p 3.80( 76.63%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0002 -0.4960 -0.0153 0.0001 -0.2065 -0.0046 0.0002 0.6894 0.0462 0.0619 -0.1381 -0.0591 0.0618 0.0447 4. (1.96823) BD ( 1)Cl 2 -Al 6 ( 87.94%) 0.9378*Cl 2 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 0.0002 -0.4769 -0.0078 0.0000 0.6566 0.0005 0.0000 0.2606 0.0002 0.0000 0.5216 -0.0048 -0.0070 -0.0288 -0.0115 -0.0075 -0.0175 ( 12.06%) 0.3473*Al 6 s( 20.15%)p 3.80( 76.63%)d 0.16( 3.22%) 0.0000 0.0010 -0.4487 -0.0128 0.0002 -0.4959 -0.0153 0.0001 -0.2066 -0.0046 -0.0002 -0.6894 -0.0462 -0.0619 -0.1381 -0.0591 -0.0618 -0.0448 5. (1.96929) BD ( 1)Br 3 -Al 6 ( 78.90%) 0.8883*Br 3 s( 21.66%)p 3.62( 78.34%) 0.4654 0.0010 0.7001 0.0182 -0.5409 -0.0170 0.0000 0.0000 ( 21.10%) 0.4594*Al 6 s( 29.63%)p 2.29( 67.83%)d 0.09( 2.55%) 0.0000 -0.0001 0.5443 -0.0001 -0.0001 -0.6688 -0.0475 0.0000 0.4768 0.0365 0.0000 0.0000 0.0000 -0.1429 0.0000 0.0000 0.0232 -0.0674 6. (1.96929) BD ( 1)Br 4 -Al 5 ( 78.90%) 0.8883*Br 4 s( 21.66%)p 3.62( 78.34%) -0.4654 -0.0010 0.7001 0.0182 -0.5410 -0.0170 0.0000 0.0000 ( 21.10%) 0.4594*Al 5 s( 29.63%)p 2.29( 67.83%)d 0.09( 2.55%) 0.0000 0.0001 -0.5443 0.0001 -0.0001 -0.6688 -0.0475 0.0000 0.4769 0.0365 0.0000 0.0000 0.0000 0.1429 0.0000 0.0000 -0.0232 0.0674 7. (1.97673) BD ( 1)Al 5 -Cl 7 ( 17.32%) 0.4162*Al 5 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0128 0.0000 -0.1361 -0.0057 0.0000 -0.8081 -0.0506 0.0000 0.0000 0.0000 -0.0236 0.0000 0.0000 0.1444 0.0702 ( 82.68%) 0.9093*Cl 7 s( 29.02%)p 2.44( 70.80%)d 0.01( 0.19%) 0.0000 0.0000 -0.5387 0.0003 0.0000 0.1035 0.0000 0.0000 0.8346 -0.0254 0.0000 0.0000 0.0000 -0.0096 0.0000 0.0000 0.0363 0.0212 8. (1.97673) BD ( 1)Al 6 -Cl 8 ( 17.32%) 0.4162*Al 6 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5472 -0.0127 0.0000 -0.1361 -0.0057 0.0000 -0.8081 -0.0506 0.0000 0.0000 0.0000 0.0235 0.0000 0.0000 -0.1444 -0.0702 ( 82.68%) 0.9093*Cl 8 s( 29.02%)p 2.44( 70.80%)d 0.01( 0.19%) 0.0000 0.0000 0.5387 -0.0003 0.0000 0.1035 0.0000 0.0000 0.8346 -0.0254 0.0000 0.0000 0.0000 0.0096 0.0000 0.0000 -0.0363 -0.0212 9. (2.00000) CR ( 1)Cl 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. (1.99979) CR ( 2)Cl 1 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 11. (1.99994) CR ( 3)Cl 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. (1.99998) CR ( 4)Cl 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. (1.99997) CR ( 5)Cl 1 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 14. (2.00000) CR ( 1)Cl 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. (1.99979) CR ( 2)Cl 2 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 16. (1.99994) CR ( 3)Cl 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. (1.99998) CR ( 4)Cl 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99997) CR ( 5)Cl 2 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 19. (2.00000) CR ( 1)Al 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 20. (1.99943) CR ( 2)Al 5 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0001 21. (1.99993) CR ( 3)Al 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 -1.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99995) CR ( 4)Al 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 23. (1.99991) CR ( 5)Al 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 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Al 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 25. (1.99943) CR ( 2)Al 6 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0009 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0001 26. (1.99993) CR ( 3)Al 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99995) CR ( 4)Al 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 28. (1.99991) CR ( 5)Al 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 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 29. (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 30. (1.99977) CR ( 2)Cl 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99998) CR ( 3)Cl 7 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 32. (1.99994) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 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. (1.99999) 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 34. (2.00000) CR ( 1)Cl 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99977) CR ( 2)Cl 8 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 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. (1.99998) CR ( 3)Cl 8 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 37. (1.99994) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99999) CR ( 5)Cl 8 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. (1.98240) LP ( 1)Cl 1 s( 54.51%)p 0.83( 45.47%)d 0.00( 0.03%) 0.0000 -0.0002 0.7382 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.6743 0.0037 0.0003 0.0000 0.0000 0.0003 -0.0171 40. (1.95285) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3687 -0.0020 -0.0001 0.9292 0.0054 0.0000 0.0000 0.0000 0.0000 -0.0084 0.0215 0.0000 0.0000 41. (1.98240) LP ( 1)Cl 2 s( 54.51%)p 0.83( 45.46%)d 0.00( 0.03%) 0.0000 -0.0002 0.7382 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.6743 -0.0037 0.0003 0.0000 0.0000 0.0003 -0.0171 42. (1.95285) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3687 -0.0020 -0.0001 0.9292 0.0054 0.0000 0.0000 0.0000 0.0000 0.0084 -0.0215 0.0000 0.0000 43. (1.97998) LP ( 1)Br 3 s( 78.29%)p 0.28( 21.71%) 0.8848 -0.0005 -0.3539 -0.0014 0.3030 0.0012 0.0000 0.0000 44. (1.92815) LP ( 2)Br 3 s( 0.04%)p99.99( 99.96%) 0.0207 0.0003 -0.6198 0.0055 -0.7844 0.0068 -0.0001 0.0000 45. (1.91965) LP ( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 1.0000 -0.0099 46. (1.97998) LP ( 1)Br 4 s( 78.29%)p 0.28( 21.71%) 0.8848 -0.0005 0.3539 0.0014 -0.3031 -0.0012 0.0000 0.0000 47. (1.92815) LP ( 2)Br 4 s( 0.04%)p99.99( 99.96%) 0.0207 0.0003 0.6199 -0.0055 0.7844 -0.0068 0.0002 0.0000 48. (1.91965) LP ( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 1.0000 -0.0099 49. (1.98349) LP ( 1)Cl 7 s( 70.95%)p 0.41( 29.03%)d 0.00( 0.02%) 0.0000 -0.0004 0.8423 0.0004 0.0000 0.0557 -0.0003 0.0002 0.5358 -0.0083 0.0000 0.0000 0.0000 -0.0027 0.0000 0.0000 0.0109 0.0067 50. (1.93143) LP ( 2)Cl 7 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0090 -0.0007 0.0000 0.9927 0.0109 0.0000 -0.1174 -0.0012 0.0000 0.0002 0.0000 -0.0240 0.0000 0.0000 -0.0067 0.0004 51. (1.92435) 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 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 -0.0031 -0.0248 0.0000 0.0000 52. (1.98349) LP ( 1)Cl 8 s( 70.95%)p 0.41( 29.03%)d 0.00( 0.02%) 0.0000 -0.0004 0.8423 0.0004 0.0000 -0.0556 0.0003 -0.0002 -0.5358 0.0083 0.0000 0.0000 0.0000 -0.0027 0.0000 0.0000 0.0109 0.0067 53. (1.93143) LP ( 2)Cl 8 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0090 -0.0007 0.0000 -0.9927 -0.0109 0.0000 0.1173 0.0012 0.0000 -0.0001 0.0000 -0.0240 0.0000 0.0000 -0.0067 0.0004 54. (1.92435) LP ( 3)Cl 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 0.0031 0.0248 0.0000 0.0000 55. (0.00039) RY*( 1)Cl 1 s( 0.35%)p25.63( 9.03%)d99.99( 90.62%) 0.0000 0.0000 -0.0006 0.0593 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0216 0.2997 0.2239 0.0000 0.0000 0.4024 -0.8332 56. (0.00035) RY*( 2)Cl 1 s( 67.36%)p 0.22( 14.67%)d 0.27( 17.96%) 0.0000 0.0000 0.0005 0.8207 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0105 0.3829 0.2287 -0.0001 0.0000 -0.3451 0.0907 57. (0.00026) RY*( 3)Cl 1 s( 10.88%)p 0.32( 3.46%)d 7.88( 85.66%) 0.0000 0.0000 0.0003 0.3298 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0073 0.1859 -0.7211 0.0001 -0.0001 0.5563 0.1650 58. (0.00026) RY*( 4)Cl 1 s( 0.00%)p 1.00( 9.40%)d 9.64( 90.60%) 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0393 0.2760 0.0000 -0.0147 0.1268 0.0000 0.0000 0.0001 0.0000 0.9006 0.3081 0.0000 0.0000 59. (0.00018) RY*( 5)Cl 1 s( 0.00%)p 1.00( 47.57%)d 1.10( 52.43%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0131 0.6251 0.0000 -0.0125 0.2908 0.0000 0.0000 -0.0001 0.0000 -0.4312 0.5817 0.0002 0.0000 60. (0.00014) RY*( 6)Cl 1 s( 0.00%)p 1.00( 43.63%)d 1.29( 56.37%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0037 0.5612 0.0000 0.0183 0.3478 0.0000 0.0000 0.0000 0.0000 0.0361 -0.7499 0.0000 -0.0001 61. (0.00015) RY*( 7)Cl 1 s( 12.79%)p 2.90( 37.09%)d 3.92( 50.12%) 0.0000 0.0000 -0.0091 0.3576 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0220 -0.6086 0.4477 0.0001 -0.0001 0.5190 0.1770 62. (0.00005) RY*( 8)Cl 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 63. (0.00002) RY*( 9)Cl 1 s( 8.61%)p 4.17( 35.87%)d 6.45( 55.52%) 64. (0.00039) RY*( 1)Cl 2 s( 0.35%)p25.51( 9.03%)d99.99( 90.61%) 0.0000 0.0000 -0.0006 0.0595 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.2998 0.2239 0.0000 0.0000 0.4023 -0.8332 65. (0.00035) RY*( 2)Cl 2 s( 67.37%)p 0.22( 14.67%)d 0.27( 17.96%) 0.0000 0.0000 0.0005 0.8208 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0105 -0.3829 0.2286 -0.0001 0.0000 -0.3451 0.0909 66. (0.00026) RY*( 3)Cl 2 s( 10.87%)p 0.32( 3.46%)d 7.88( 85.67%) 0.0000 0.0000 0.0003 0.3297 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0073 -0.1858 -0.7211 0.0000 -0.0001 0.5563 0.1650 67. (0.00026) RY*( 4)Cl 2 s( 0.00%)p 1.00( 9.40%)d 9.63( 90.60%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0393 -0.2761 0.0000 0.0147 -0.1268 0.0000 0.0000 0.0000 0.0000 0.9006 0.3081 0.0000 0.0000 68. (0.00018) RY*( 5)Cl 2 s( 0.00%)p 1.00( 47.57%)d 1.10( 52.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0131 -0.6252 0.0000 0.0125 -0.2909 0.0000 0.0000 -0.0001 -0.0001 -0.4312 0.5816 0.0000 -0.0001 69. (0.00014) RY*( 6)Cl 2 s( 0.00%)p 1.00( 43.62%)d 1.29( 56.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0037 0.5612 0.0000 0.0183 0.3477 0.0000 0.0000 0.0000 -0.0001 -0.0361 0.7500 0.0000 0.0000 70. (0.00015) RY*( 7)Cl 2 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 0.4477 0.0000 0.0000 0.5190 0.1769 71. (0.00005) RY*( 8)Cl 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 72. (0.00002) RY*( 9)Cl 2 s( 8.61%)p 4.17( 35.87%)d 6.45( 55.52%) 73. (0.00007) RY*( 1)Br 3 s( 13.33%)p 6.50( 86.67%) 74. (0.00005) RY*( 2)Br 3 s( 2.77%)p35.08( 97.23%) 75. (0.00004) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 76. (0.00001) RY*( 4)Br 3 s( 83.91%)p 0.19( 16.09%) 77. (0.00007) RY*( 1)Br 4 s( 13.33%)p 6.50( 86.67%) 78. (0.00005) RY*( 2)Br 4 s( 2.77%)p35.04( 97.23%) 79. (0.00004) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 80. (0.00001) RY*( 4)Br 4 s( 83.90%)p 0.19( 16.10%) 81. (0.02592) RY*( 1)Al 5 s( 0.14%)p99.99( 20.38%)d99.99( 79.49%) 0.0000 0.0000 0.0298 0.0217 0.0000 0.1872 -0.3877 0.0000 0.0677 -0.1177 0.0000 0.0001 -0.0001 0.6211 0.0003 0.0001 0.5701 0.2901 82. (0.02304) RY*( 2)Al 5 s( 0.00%)p 1.00( 19.86%)d 4.04( 80.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.2209 -0.3870 -0.0002 0.8174 0.3650 -0.0002 -0.0001 83. (0.02015) RY*( 3)Al 5 s( 0.02%)p99.99( 36.62%)d99.99( 63.35%) 0.0000 0.0000 -0.0015 0.0156 0.0000 0.0589 -0.2082 0.0000 -0.1649 0.5406 0.0000 0.0000 0.0000 0.5300 0.0000 0.0001 -0.5931 -0.0286 84. (0.00829) RY*( 4)Al 5 s( 0.00%)p 1.00( 1.21%)d81.53( 98.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0004 0.1101 0.0000 -0.3613 0.9259 0.0000 0.0000 85. (0.00520) RY*( 5)Al 5 s( 1.92%)p33.81( 64.88%)d17.30( 33.21%) 0.0000 0.0000 0.0072 0.1383 0.0000 -0.0192 -0.5862 0.0000 0.0347 0.5509 0.0000 0.0000 0.0000 -0.5198 0.0000 0.0000 0.2311 0.0921 86. (0.00311) RY*( 6)Al 5 s( 4.57%)p10.43( 47.67%)d10.45( 47.76%) 0.0000 0.0000 0.0173 0.2131 0.0000 0.0080 -0.4352 0.0000 -0.0148 -0.5358 0.0000 0.0000 -0.0002 -0.1545 -0.0001 0.0000 -0.4856 0.4667 87. (0.00206) RY*( 7)Al 5 s( 0.00%)p 1.00( 83.44%)d 0.20( 16.56%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0002 0.0000 0.0240 0.9132 0.0000 0.4039 0.0490 -0.0001 -0.0002 88. (0.00188) RY*( 8)Al 5 s( 8.21%)p 3.06( 25.08%)d 8.13( 66.71%) 0.0000 0.0000 -0.0221 0.2856 0.0000 -0.0506 -0.4048 0.0000 -0.0240 -0.2895 0.0000 0.0000 -0.0003 0.0815 -0.0001 0.0000 -0.0004 -0.8127 89. (0.00068) RY*( 9)Al 5 s( 85.27%)p 0.14( 12.36%)d 0.03( 2.37%) 0.0000 0.0000 -0.0038 0.9234 0.0000 0.0270 0.3266 0.0000 0.0237 0.1251 0.0000 0.0000 -0.0001 0.0634 0.0000 0.0000 0.0705 0.1213 90. (0.02592) RY*( 1)Al 6 s( 0.14%)p99.99( 20.38%)d99.99( 79.49%) 0.0000 0.0000 0.0298 0.0217 0.0000 -0.1872 0.3876 0.0000 -0.0677 0.1178 0.0000 -0.0001 0.0001 0.6212 0.0002 0.0001 0.5700 0.2901 91. (0.02304) RY*( 2)Al 6 s( 0.00%)p 1.00( 19.86%)d 4.04( 80.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.2209 0.3870 -0.0001 0.8174 0.3651 -0.0001 0.0000 92. (0.02015) RY*( 3)Al 6 s( 0.02%)p99.99( 36.62%)d99.99( 63.35%) 0.0000 0.0000 -0.0015 0.0156 0.0000 -0.0589 0.2083 0.0000 0.1649 -0.5405 0.0000 0.0000 0.0000 0.5299 0.0000 0.0001 -0.5932 -0.0286 93. (0.00829) RY*( 4)Al 6 s( 0.00%)p 1.00( 1.21%)d81.53( 98.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 -0.1101 0.0000 -0.3613 0.9259 0.0000 0.0000 94. (0.00520) RY*( 5)Al 6 s( 1.92%)p33.81( 64.88%)d17.30( 33.20%) 0.0000 0.0000 0.0072 0.1383 0.0000 0.0192 0.5863 0.0000 -0.0347 -0.5509 0.0000 0.0000 0.0000 -0.5197 0.0000 0.0000 0.2312 0.0921 95. (0.00311) RY*( 6)Al 6 s( 4.57%)p10.43( 47.67%)d10.45( 47.76%) 0.0000 0.0000 0.0173 0.2131 0.0000 -0.0080 0.4351 0.0000 0.0148 0.5358 0.0000 0.0000 0.0002 -0.1546 -0.0001 0.0000 -0.4856 0.4668 96. (0.00206) RY*( 7)Al 6 s( 0.00%)p 1.00( 83.44%)d 0.20( 16.56%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0240 -0.9132 0.0000 0.4039 0.0491 -0.0001 -0.0001 97. (0.00188) RY*( 8)Al 6 s( 8.21%)p 3.06( 25.08%)d 8.13( 66.71%) 0.0000 0.0000 -0.0221 0.2856 0.0000 0.0506 0.4048 0.0000 0.0240 0.2895 0.0000 0.0000 0.0002 0.0815 -0.0001 0.0000 -0.0005 -0.8127 98. (0.00068) RY*( 9)Al 6 s( 85.27%)p 0.14( 12.36%)d 0.03( 2.37%) 0.0000 0.0000 -0.0038 0.9234 0.0000 -0.0270 -0.3266 0.0000 -0.0237 -0.1251 0.0000 0.0000 0.0001 0.0634 0.0000 0.0000 0.0705 0.1213 99. (0.00027) RY*( 1)Cl 7 s( 60.52%)p 0.15( 9.13%)d 0.50( 30.35%) 0.0000 0.0000 0.0013 0.7779 0.0000 0.0149 -0.2043 0.0000 -0.0080 -0.2220 0.0000 0.0000 0.0000 0.5345 0.0000 0.0000 0.0750 0.1105 100. (0.00015) RY*( 2)Cl 7 s( 7.98%)p 2.80( 22.37%)d 8.73( 69.65%) 0.0000 0.0000 -0.0082 0.2824 0.0000 -0.0049 -0.4686 0.0000 0.0292 0.0574 0.0000 0.0000 0.0001 -0.4013 0.0000 0.0001 -0.6348 -0.3640 101. (0.00011) RY*( 3)Cl 7 s( 0.00%)p 1.00( 46.07%)d 1.17( 53.93%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6787 0.0000 0.0721 0.7308 0.0001 0.0000 102. (0.00012) RY*( 4)Cl 7 s( 1.15%)p51.38( 59.19%)d34.43( 39.66%) 0.0000 0.0000 0.0100 0.1069 0.0000 -0.0172 -0.0061 0.0000 -0.0357 -0.7683 0.0000 0.0000 0.0000 -0.5522 0.0000 0.0000 0.1992 0.2281 103. (0.00007) RY*( 5)Cl 7 s( 0.00%)p 1.00( 50.12%)d 1.00( 49.88%) 104. (0.00004) RY*( 6)Cl 7 s( 7.27%)p 9.88( 71.82%)d 2.88( 20.91%) 105. (0.00001) RY*( 7)Cl 7 s( 21.08%)p 1.33( 28.05%)d 2.41( 50.87%) 106. (0.00001) RY*( 8)Cl 7 s( 0.00%)p 1.00( 3.87%)d24.83( 96.13%) 107. (0.00000) RY*( 9)Cl 7 s( 2.02%)p 4.79( 9.68%)d43.71( 88.30%) 108. (0.00027) RY*( 1)Cl 8 s( 60.52%)p 0.15( 9.12%)d 0.50( 30.36%) 0.0000 0.0000 0.0013 0.7779 0.0000 -0.0149 0.2042 0.0000 0.0080 0.2220 0.0000 0.0000 0.0000 0.5345 0.0000 0.0000 0.0749 0.1105 109. (0.00015) RY*( 2)Cl 8 s( 7.98%)p 2.80( 22.37%)d 8.72( 69.65%) 0.0000 0.0000 -0.0082 0.2824 0.0000 0.0049 0.4685 0.0000 -0.0292 -0.0573 0.0000 0.0000 -0.0001 -0.4013 0.0000 0.0001 -0.6347 -0.3640 110. (0.00011) RY*( 3)Cl 8 s( 0.00%)p 1.00( 46.07%)d 1.17( 53.93%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0105 -0.6787 0.0000 0.0720 0.7308 0.0001 0.0000 111. (0.00012) RY*( 4)Cl 8 s( 1.15%)p51.37( 59.19%)d34.42( 39.66%) 0.0000 0.0000 0.0100 0.1069 0.0000 0.0172 0.0061 0.0000 0.0357 0.7683 0.0000 0.0000 0.0000 -0.5521 0.0000 0.0000 0.1993 0.2281 112. (0.00007) RY*( 5)Cl 8 s( 0.00%)p 1.00( 50.12%)d 1.00( 49.88%) 113. (0.00004) RY*( 6)Cl 8 s( 7.27%)p 9.88( 71.83%)d 2.88( 20.90%) 114. (0.00001) RY*( 7)Cl 8 s( 21.08%)p 1.33( 28.05%)d 2.41( 50.88%) 115. (0.00001) RY*( 8)Cl 8 s( 0.00%)p 1.00( 3.87%)d24.84( 96.13%) 116. (0.00000) RY*( 9)Cl 8 s( 2.02%)p 4.80( 9.68%)d43.74( 88.30%) 117. (0.13488) BD*( 1)Cl 1 -Al 5 ( 12.06%) 0.3473*Cl 1 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 0.0002 -0.4769 -0.0078 0.0000 -0.6566 -0.0005 0.0000 -0.2605 -0.0002 0.0000 -0.5216 0.0048 -0.0070 -0.0288 -0.0115 -0.0075 -0.0175 ( 87.94%) -0.9378*Al 5 s( 20.15%)p 3.80( 76.63%)d 0.16( 3.22%) 0.0000 0.0010 -0.4487 -0.0128 -0.0002 0.4960 0.0153 -0.0001 0.2065 0.0046 0.0002 0.6894 0.0462 -0.0619 -0.1381 -0.0591 -0.0618 -0.0448 118. (0.13490) BD*( 1)Cl 1 -Al 6 ( 12.06%) 0.3473*Cl 1 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 -0.0002 0.4769 0.0078 0.0000 -0.6566 -0.0005 0.0000 -0.2606 -0.0002 0.0000 0.5216 -0.0048 0.0070 -0.0288 -0.0115 0.0074 0.0175 ( 87.94%) -0.9378*Al 6 s( 20.14%)p 3.80( 76.63%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 -0.0002 0.4959 0.0153 -0.0001 0.2066 0.0046 -0.0002 -0.6894 -0.0462 0.0619 -0.1381 -0.0591 0.0618 0.0447 119. (0.13490) BD*( 1)Cl 2 -Al 5 ( 12.06%) 0.3473*Cl 2 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 0.0002 -0.4769 -0.0078 0.0000 -0.6566 -0.0005 0.0000 -0.2605 -0.0002 0.0000 0.5216 -0.0048 -0.0070 0.0288 0.0115 -0.0075 -0.0175 ( 87.94%) -0.9378*Al 5 s( 20.14%)p 3.80( 76.63%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 -0.0002 0.4960 0.0153 -0.0001 0.2065 0.0046 -0.0002 -0.6894 -0.0462 -0.0619 0.1381 0.0591 -0.0618 -0.0447 120. (0.13488) BD*( 1)Cl 2 -Al 6 ( 12.06%) 0.3473*Cl 2 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 -0.0002 0.4769 0.0078 0.0000 -0.6566 -0.0005 0.0000 -0.2606 -0.0002 0.0000 -0.5216 0.0048 0.0070 0.0288 0.0115 0.0075 0.0175 ( 87.94%) -0.9378*Al 6 s( 20.15%)p 3.80( 76.63%)d 0.16( 3.22%) 0.0000 -0.0010 0.4487 0.0128 -0.0002 0.4959 0.0153 -0.0001 0.2066 0.0046 0.0002 0.6894 0.0462 0.0619 0.1381 0.0591 0.0618 0.0448 121. (0.07485) BD*( 1)Br 3 -Al 6 ( 21.10%) 0.4594*Br 3 s( 21.66%)p 3.62( 78.34%) -0.4654 -0.0010 -0.7001 -0.0182 0.5409 0.0170 0.0000 0.0000 ( 78.90%) -0.8883*Al 6 s( 29.63%)p 2.29( 67.83%)d 0.09( 2.55%) 0.0000 0.0001 -0.5443 0.0001 0.0001 0.6688 0.0475 0.0000 -0.4768 -0.0365 0.0000 0.0000 0.0000 0.1429 0.0000 0.0000 -0.0232 0.0674 122. (0.07485) BD*( 1)Br 4 -Al 5 ( 21.10%) 0.4594*Br 4 s( 21.66%)p 3.62( 78.34%) 0.4654 0.0010 -0.7001 -0.0182 0.5410 0.0170 0.0000 0.0000 ( 78.90%) -0.8883*Al 5 s( 29.63%)p 2.29( 67.83%)d 0.09( 2.55%) 0.0000 -0.0001 0.5443 -0.0001 0.0001 0.6688 0.0475 0.0000 -0.4769 -0.0365 0.0000 0.0000 0.0000 -0.1429 0.0000 0.0000 0.0232 -0.0674 123. (0.07893) BD*( 1)Al 5 -Cl 7 ( 82.68%) 0.9093*Al 5 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0128 0.0000 -0.1361 -0.0057 0.0000 -0.8081 -0.0506 0.0000 0.0000 0.0000 -0.0236 0.0000 0.0000 0.1444 0.0702 ( 17.32%) -0.4162*Cl 7 s( 29.02%)p 2.44( 70.80%)d 0.01( 0.19%) 0.0000 0.0000 -0.5387 0.0003 0.0000 0.1035 0.0000 0.0000 0.8346 -0.0254 0.0000 0.0000 0.0000 -0.0096 0.0000 0.0000 0.0363 0.0212 124. (0.07893) BD*( 1)Al 6 -Cl 8 ( 82.68%) 0.9093*Al 6 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5472 -0.0127 0.0000 -0.1361 -0.0057 0.0000 -0.8081 -0.0506 0.0000 0.0000 0.0000 0.0235 0.0000 0.0000 -0.1444 -0.0702 ( 17.32%) -0.4162*Cl 8 s( 29.02%)p 2.44( 70.80%)d 0.01( 0.19%) 0.0000 0.0000 0.5387 -0.0003 0.0000 0.1035 0.0000 0.0000 0.8346 -0.0254 0.0000 0.0000 0.0000 0.0096 0.0000 0.0000 -0.0363 -0.0212 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Cl 1 -Al 5 44.9 22.1 53.8 21.6 8.9 143.1 202.4 8.0 2. BD ( 1)Cl 1 -Al 6 44.9 202.1 53.8 201.6 8.9 143.1 22.4 8.0 3. BD ( 1)Cl 2 -Al 5 135.1 22.1 126.2 21.6 8.9 36.9 202.4 8.0 4. BD ( 1)Cl 2 -Al 6 135.1 202.1 126.2 201.6 8.9 36.9 22.4 8.0 5. BD ( 1)Br 3 -Al 6 90.0 321.8 -- -- -- 90.0 144.4 2.6 6. BD ( 1)Br 4 -Al 5 90.0 141.8 -- -- -- 90.0 324.4 2.6 7. BD ( 1)Al 5 -Cl 7 90.0 83.3 90.0 80.6 2.7 -- -- -- 8. BD ( 1)Al 6 -Cl 8 90.0 263.3 90.0 260.6 2.7 -- -- -- 39. LP ( 1)Cl 1 -- -- 180.0 0.0 -- -- -- -- 40. LP ( 2)Cl 1 -- -- 90.0 111.6 -- -- -- -- 41. LP ( 1)Cl 2 -- -- 0.0 0.0 -- -- -- -- 42. LP ( 2)Cl 2 -- -- 90.0 111.6 -- -- -- -- 44. LP ( 2)Br 3 -- -- 90.0 231.7 -- -- -- -- 45. LP ( 3)Br 3 -- -- 0.0 0.0 -- -- -- -- 47. LP ( 2)Br 4 -- -- 90.0 51.7 -- -- -- -- 48. LP ( 3)Br 4 -- -- 0.0 0.0 -- -- -- -- 49. LP ( 1)Cl 7 -- -- 90.0 84.0 -- -- -- -- 50. LP ( 2)Cl 7 -- -- 90.0 353.3 -- -- -- -- 51. LP ( 3)Cl 7 -- -- 0.0 0.0 -- -- -- -- 52. LP ( 1)Cl 8 -- -- 90.0 264.0 -- -- -- -- 53. LP ( 2)Cl 8 -- -- 90.0 173.3 -- -- -- -- 54. LP ( 3)Cl 8 -- -- 0.0 0.0 -- -- -- -- 117. BD*( 1)Cl 1 -Al 5 44.9 22.1 53.8 21.6 8.9 143.1 202.4 8.0 118. BD*( 1)Cl 1 -Al 6 44.9 202.1 53.8 201.6 8.9 143.1 22.4 8.0 119. BD*( 1)Cl 2 -Al 5 135.1 22.1 126.2 21.6 8.9 36.9 202.4 8.0 120. BD*( 1)Cl 2 -Al 6 135.1 202.1 126.2 201.6 8.9 36.9 22.4 8.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cl 1 -Al 5 / 82. RY*( 2)Al 5 0.54 1.06 0.021 1. BD ( 1)Cl 1 -Al 5 / 96. RY*( 7)Al 6 0.53 0.88 0.019 1. BD ( 1)Cl 1 -Al 5 /118. BD*( 1)Cl 1 -Al 6 0.90 0.70 0.023 1. BD ( 1)Cl 1 -Al 5 /119. BD*( 1)Cl 2 -Al 5 2.86 0.70 0.041 1. BD ( 1)Cl 1 -Al 5 /120. BD*( 1)Cl 2 -Al 6 2.33 0.70 0.037 1. BD ( 1)Cl 1 -Al 5 /121. BD*( 1)Br 3 -Al 6 0.81 0.79 0.023 1. BD ( 1)Cl 1 -Al 5 /122. BD*( 1)Br 4 -Al 5 1.23 0.79 0.028 1. BD ( 1)Cl 1 -Al 5 /123. BD*( 1)Al 5 -Cl 7 1.13 0.78 0.027 1. BD ( 1)Cl 1 -Al 5 /124. BD*( 1)Al 6 -Cl 8 0.52 0.78 0.018 2. BD ( 1)Cl 1 -Al 6 / 87. RY*( 7)Al 5 0.53 0.88 0.019 2. BD ( 1)Cl 1 -Al 6 / 91. RY*( 2)Al 6 0.54 1.06 0.021 2. BD ( 1)Cl 1 -Al 6 /117. BD*( 1)Cl 1 -Al 5 0.90 0.70 0.023 2. BD ( 1)Cl 1 -Al 6 /119. BD*( 1)Cl 2 -Al 5 2.33 0.70 0.037 2. BD ( 1)Cl 1 -Al 6 /120. BD*( 1)Cl 2 -Al 6 2.86 0.70 0.041 2. BD ( 1)Cl 1 -Al 6 /121. BD*( 1)Br 3 -Al 6 1.23 0.79 0.028 2. BD ( 1)Cl 1 -Al 6 /122. BD*( 1)Br 4 -Al 5 0.81 0.79 0.023 2. BD ( 1)Cl 1 -Al 6 /123. BD*( 1)Al 5 -Cl 7 0.52 0.78 0.018 2. BD ( 1)Cl 1 -Al 6 /124. BD*( 1)Al 6 -Cl 8 1.13 0.78 0.027 3. BD ( 1)Cl 2 -Al 5 / 82. RY*( 2)Al 5 0.54 1.06 0.021 3. BD ( 1)Cl 2 -Al 5 / 96. RY*( 7)Al 6 0.53 0.88 0.019 3. BD ( 1)Cl 2 -Al 5 /117. BD*( 1)Cl 1 -Al 5 2.86 0.70 0.041 3. BD ( 1)Cl 2 -Al 5 /118. BD*( 1)Cl 1 -Al 6 2.33 0.70 0.037 3. BD ( 1)Cl 2 -Al 5 /120. BD*( 1)Cl 2 -Al 6 0.90 0.70 0.023 3. BD ( 1)Cl 2 -Al 5 /121. BD*( 1)Br 3 -Al 6 0.81 0.79 0.023 3. BD ( 1)Cl 2 -Al 5 /122. BD*( 1)Br 4 -Al 5 1.23 0.79 0.028 3. BD ( 1)Cl 2 -Al 5 /123. BD*( 1)Al 5 -Cl 7 1.13 0.78 0.027 3. BD ( 1)Cl 2 -Al 5 /124. BD*( 1)Al 6 -Cl 8 0.52 0.78 0.018 4. BD ( 1)Cl 2 -Al 6 / 87. RY*( 7)Al 5 0.53 0.88 0.019 4. BD ( 1)Cl 2 -Al 6 / 91. RY*( 2)Al 6 0.54 1.06 0.021 4. BD ( 1)Cl 2 -Al 6 /117. BD*( 1)Cl 1 -Al 5 2.33 0.70 0.037 4. BD ( 1)Cl 2 -Al 6 /118. BD*( 1)Cl 1 -Al 6 2.86 0.70 0.041 4. BD ( 1)Cl 2 -Al 6 /119. BD*( 1)Cl 2 -Al 5 0.90 0.70 0.023 4. BD ( 1)Cl 2 -Al 6 /121. BD*( 1)Br 3 -Al 6 1.23 0.79 0.028 4. BD ( 1)Cl 2 -Al 6 /122. BD*( 1)Br 4 -Al 5 0.81 0.79 0.023 4. BD ( 1)Cl 2 -Al 6 /123. BD*( 1)Al 5 -Cl 7 0.52 0.78 0.018 4. BD ( 1)Cl 2 -Al 6 /124. BD*( 1)Al 6 -Cl 8 1.13 0.78 0.027 5. BD ( 1)Br 3 -Al 6 /118. BD*( 1)Cl 1 -Al 6 2.73 0.58 0.036 5. BD ( 1)Br 3 -Al 6 /120. BD*( 1)Cl 2 -Al 6 2.72 0.58 0.036 5. BD ( 1)Br 3 -Al 6 /124. BD*( 1)Al 6 -Cl 8 1.84 0.66 0.032 6. BD ( 1)Br 4 -Al 5 /117. BD*( 1)Cl 1 -Al 5 2.72 0.58 0.036 6. BD ( 1)Br 4 -Al 5 /119. BD*( 1)Cl 2 -Al 5 2.73 0.58 0.036 6. BD ( 1)Br 4 -Al 5 /123. BD*( 1)Al 5 -Cl 7 1.84 0.66 0.032 7. BD ( 1)Al 5 -Cl 7 / 83. RY*( 3)Al 5 0.90 1.10 0.028 7. BD ( 1)Al 5 -Cl 7 /117. BD*( 1)Cl 1 -Al 5 1.74 0.75 0.033 7. BD ( 1)Al 5 -Cl 7 /119. BD*( 1)Cl 2 -Al 5 1.74 0.75 0.033 7. BD ( 1)Al 5 -Cl 7 /122. BD*( 1)Br 4 -Al 5 0.92 0.84 0.025 8. BD ( 1)Al 6 -Cl 8 / 92. RY*( 3)Al 6 0.90 1.10 0.028 8. BD ( 1)Al 6 -Cl 8 /118. BD*( 1)Cl 1 -Al 6 1.74 0.75 0.033 8. BD ( 1)Al 6 -Cl 8 /120. BD*( 1)Cl 2 -Al 6 1.74 0.75 0.033 8. BD ( 1)Al 6 -Cl 8 /121. BD*( 1)Br 3 -Al 6 0.92 0.84 0.025 10. CR ( 2)Cl 1 / 81. RY*( 1)Al 5 0.51 10.44 0.065 10. CR ( 2)Cl 1 / 82. RY*( 2)Al 5 0.73 10.45 0.079 10. CR ( 2)Cl 1 / 90. RY*( 1)Al 6 0.51 10.44 0.065 10. CR ( 2)Cl 1 / 91. RY*( 2)Al 6 0.73 10.45 0.079 15. CR ( 2)Cl 2 / 81. RY*( 1)Al 5 0.51 10.44 0.065 15. CR ( 2)Cl 2 / 82. RY*( 2)Al 5 0.73 10.45 0.079 15. CR ( 2)Cl 2 / 90. RY*( 1)Al 6 0.51 10.44 0.065 15. CR ( 2)Cl 2 / 91. RY*( 2)Al 6 0.73 10.45 0.079 20. CR ( 2)Al 5 /118. BD*( 1)Cl 1 -Al 6 0.94 4.80 0.062 20. CR ( 2)Al 5 /120. BD*( 1)Cl 2 -Al 6 0.94 4.80 0.062 25. CR ( 2)Al 6 /117. BD*( 1)Cl 1 -Al 5 0.94 4.80 0.062 25. CR ( 2)Al 6 /119. BD*( 1)Cl 2 -Al 5 0.94 4.80 0.062 30. CR ( 2)Cl 7 / 81. RY*( 1)Al 5 0.54 10.17 0.066 30. CR ( 2)Cl 7 / 83. RY*( 3)Al 5 2.01 10.16 0.128 30. CR ( 2)Cl 7 / 86. RY*( 6)Al 5 0.66 10.07 0.073 35. CR ( 2)Cl 8 / 90. RY*( 1)Al 6 0.54 10.17 0.066 35. CR ( 2)Cl 8 / 92. RY*( 3)Al 6 2.01 10.16 0.128 35. CR ( 2)Cl 8 / 95. RY*( 6)Al 6 0.66 10.07 0.073 39. LP ( 1)Cl 1 / 81. RY*( 1)Al 5 0.54 1.19 0.023 39. LP ( 1)Cl 1 / 82. RY*( 2)Al 5 1.01 1.20 0.031 39. LP ( 1)Cl 1 / 90. RY*( 1)Al 6 0.54 1.19 0.023 39. LP ( 1)Cl 1 / 91. RY*( 2)Al 6 1.01 1.20 0.031 40. LP ( 2)Cl 1 /121. BD*( 1)Br 3 -Al 6 3.15 0.51 0.036 40. LP ( 2)Cl 1 /122. BD*( 1)Br 4 -Al 5 3.15 0.51 0.036 40. LP ( 2)Cl 1 /123. BD*( 1)Al 5 -Cl 7 2.94 0.51 0.035 40. LP ( 2)Cl 1 /124. BD*( 1)Al 6 -Cl 8 2.94 0.51 0.035 41. LP ( 1)Cl 2 / 81. RY*( 1)Al 5 0.54 1.19 0.023 41. LP ( 1)Cl 2 / 82. RY*( 2)Al 5 1.01 1.20 0.031 41. LP ( 1)Cl 2 / 90. RY*( 1)Al 6 0.54 1.19 0.023 41. LP ( 1)Cl 2 / 91. RY*( 2)Al 6 1.01 1.20 0.031 42. LP ( 2)Cl 2 /121. BD*( 1)Br 3 -Al 6 3.15 0.51 0.036 42. LP ( 2)Cl 2 /122. BD*( 1)Br 4 -Al 5 3.15 0.51 0.036 42. LP ( 2)Cl 2 /123. BD*( 1)Al 5 -Cl 7 2.94 0.51 0.035 42. LP ( 2)Cl 2 /124. BD*( 1)Al 6 -Cl 8 2.94 0.51 0.035 43. LP ( 1)Br 3 / 73. RY*( 1)Br 3 0.66 4.33 0.048 43. LP ( 1)Br 3 / 76. RY*( 4)Br 3 0.86 16.33 0.106 43. LP ( 1)Br 3 / 90. RY*( 1)Al 6 0.59 1.01 0.022 43. LP ( 1)Br 3 / 92. RY*( 3)Al 6 1.42 1.00 0.034 43. LP ( 1)Br 3 / 94. RY*( 5)Al 6 1.51 0.97 0.034 43. LP ( 1)Br 3 /124. BD*( 1)Al 6 -Cl 8 0.90 0.73 0.023 44. LP ( 2)Br 3 / 90. RY*( 1)Al 6 1.56 0.70 0.030 44. LP ( 2)Br 3 / 95. RY*( 6)Al 6 0.57 0.60 0.017 44. LP ( 2)Br 3 /118. BD*( 1)Cl 1 -Al 6 2.81 0.34 0.028 44. LP ( 2)Br 3 /120. BD*( 1)Cl 2 -Al 6 2.81 0.34 0.028 44. LP ( 2)Br 3 /124. BD*( 1)Al 6 -Cl 8 6.03 0.42 0.045 45. LP ( 3)Br 3 / 91. RY*( 2)Al 6 0.97 0.70 0.024 45. LP ( 3)Br 3 / 93. RY*( 4)Al 6 1.25 0.71 0.027 45. LP ( 3)Br 3 /118. BD*( 1)Cl 1 -Al 6 5.96 0.34 0.041 45. LP ( 3)Br 3 /120. BD*( 1)Cl 2 -Al 6 5.95 0.34 0.041 46. LP ( 1)Br 4 / 77. RY*( 1)Br 4 0.66 4.33 0.048 46. LP ( 1)Br 4 / 80. RY*( 4)Br 4 0.86 16.32 0.106 46. LP ( 1)Br 4 / 81. RY*( 1)Al 5 0.59 1.01 0.022 46. LP ( 1)Br 4 / 83. RY*( 3)Al 5 1.42 1.00 0.034 46. LP ( 1)Br 4 / 85. RY*( 5)Al 5 1.51 0.97 0.034 46. LP ( 1)Br 4 /123. BD*( 1)Al 5 -Cl 7 0.90 0.73 0.023 47. LP ( 2)Br 4 / 81. RY*( 1)Al 5 1.56 0.70 0.030 47. LP ( 2)Br 4 / 86. RY*( 6)Al 5 0.57 0.60 0.017 47. LP ( 2)Br 4 /117. BD*( 1)Cl 1 -Al 5 2.81 0.34 0.028 47. LP ( 2)Br 4 /119. BD*( 1)Cl 2 -Al 5 2.81 0.34 0.028 47. LP ( 2)Br 4 /123. BD*( 1)Al 5 -Cl 7 6.03 0.42 0.045 48. LP ( 3)Br 4 / 82. RY*( 2)Al 5 0.97 0.70 0.024 48. LP ( 3)Br 4 / 84. RY*( 4)Al 5 1.25 0.71 0.027 48. LP ( 3)Br 4 /117. BD*( 1)Cl 1 -Al 5 5.95 0.34 0.041 48. LP ( 3)Br 4 /119. BD*( 1)Cl 2 -Al 5 5.96 0.34 0.041 49. LP ( 1)Cl 7 / 81. RY*( 1)Al 5 0.60 1.28 0.025 49. LP ( 1)Cl 7 / 83. RY*( 3)Al 5 2.50 1.26 0.050 49. LP ( 1)Cl 7 / 86. RY*( 6)Al 5 0.92 1.18 0.029 49. LP ( 1)Cl 7 /122. BD*( 1)Br 4 -Al 5 1.23 1.00 0.032 50. LP ( 2)Cl 7 / 77. RY*( 1)Br 4 0.65 4.05 0.047 50. LP ( 2)Cl 7 / 80. RY*( 4)Br 4 0.82 16.04 0.104 50. LP ( 2)Cl 7 / 81. RY*( 1)Al 5 2.50 0.73 0.039 50. LP ( 2)Cl 7 / 83. RY*( 3)Al 5 0.71 0.72 0.020 50. LP ( 2)Cl 7 /117. BD*( 1)Cl 1 -Al 5 3.14 0.37 0.031 50. LP ( 2)Cl 7 /119. BD*( 1)Cl 2 -Al 5 3.14 0.37 0.031 50. LP ( 2)Cl 7 /122. BD*( 1)Br 4 -Al 5 7.38 0.45 0.052 51. LP ( 3)Cl 7 / 82. RY*( 2)Al 5 1.31 0.73 0.028 51. LP ( 3)Cl 7 / 84. RY*( 4)Al 5 1.92 0.75 0.034 51. LP ( 3)Cl 7 /117. BD*( 1)Cl 1 -Al 5 6.25 0.37 0.044 51. LP ( 3)Cl 7 /119. BD*( 1)Cl 2 -Al 5 6.25 0.37 0.044 52. LP ( 1)Cl 8 / 90. RY*( 1)Al 6 0.60 1.28 0.025 52. LP ( 1)Cl 8 / 92. RY*( 3)Al 6 2.50 1.26 0.050 52. LP ( 1)Cl 8 / 95. RY*( 6)Al 6 0.92 1.18 0.029 52. LP ( 1)Cl 8 /121. BD*( 1)Br 3 -Al 6 1.23 1.00 0.032 53. LP ( 2)Cl 8 / 73. RY*( 1)Br 3 0.65 4.05 0.047 53. LP ( 2)Cl 8 / 76. RY*( 4)Br 3 0.82 16.04 0.104 53. LP ( 2)Cl 8 / 90. RY*( 1)Al 6 2.50 0.73 0.039 53. LP ( 2)Cl 8 / 92. RY*( 3)Al 6 0.71 0.72 0.020 53. LP ( 2)Cl 8 /118. BD*( 1)Cl 1 -Al 6 3.14 0.37 0.031 53. LP ( 2)Cl 8 /120. BD*( 1)Cl 2 -Al 6 3.14 0.37 0.031 53. LP ( 2)Cl 8 /121. BD*( 1)Br 3 -Al 6 7.38 0.45 0.052 54. LP ( 3)Cl 8 / 91. RY*( 2)Al 6 1.31 0.73 0.028 54. LP ( 3)Cl 8 / 93. RY*( 4)Al 6 1.92 0.75 0.034 54. LP ( 3)Cl 8 /118. BD*( 1)Cl 1 -Al 6 6.25 0.37 0.044 54. LP ( 3)Cl 8 /120. BD*( 1)Cl 2 -Al 6 6.25 0.37 0.044 117. BD*( 1)Cl 1 -Al 5 / 58. RY*( 4)Cl 1 0.65 1.01 0.088 117. BD*( 1)Cl 1 -Al 5 / 81. RY*( 1)Al 5 1.29 0.36 0.068 117. BD*( 1)Cl 1 -Al 5 / 82. RY*( 2)Al 5 3.19 0.37 0.108 117. BD*( 1)Cl 1 -Al 5 /122. BD*( 1)Br 4 -Al 5 2.78 0.09 0.043 117. BD*( 1)Cl 1 -Al 5 /123. BD*( 1)Al 5 -Cl 7 1.83 0.08 0.034 118. BD*( 1)Cl 1 -Al 6 / 58. RY*( 4)Cl 1 0.65 1.01 0.088 118. BD*( 1)Cl 1 -Al 6 / 90. RY*( 1)Al 6 1.29 0.36 0.068 118. BD*( 1)Cl 1 -Al 6 / 91. RY*( 2)Al 6 3.20 0.37 0.109 118. BD*( 1)Cl 1 -Al 6 /121. BD*( 1)Br 3 -Al 6 2.78 0.09 0.043 118. BD*( 1)Cl 1 -Al 6 /124. BD*( 1)Al 6 -Cl 8 1.83 0.08 0.034 119. BD*( 1)Cl 2 -Al 5 / 67. RY*( 4)Cl 2 0.65 1.01 0.088 119. BD*( 1)Cl 2 -Al 5 / 81. RY*( 1)Al 5 1.29 0.36 0.068 119. BD*( 1)Cl 2 -Al 5 / 82. RY*( 2)Al 5 3.20 0.37 0.109 119. BD*( 1)Cl 2 -Al 5 /122. BD*( 1)Br 4 -Al 5 2.78 0.09 0.043 119. BD*( 1)Cl 2 -Al 5 /123. BD*( 1)Al 5 -Cl 7 1.83 0.08 0.034 120. BD*( 1)Cl 2 -Al 6 / 67. RY*( 4)Cl 2 0.65 1.01 0.088 120. BD*( 1)Cl 2 -Al 6 / 90. RY*( 1)Al 6 1.29 0.36 0.068 120. BD*( 1)Cl 2 -Al 6 / 91. RY*( 2)Al 6 3.20 0.37 0.108 120. BD*( 1)Cl 2 -Al 6 /121. BD*( 1)Br 3 -Al 6 2.78 0.09 0.043 120. BD*( 1)Cl 2 -Al 6 /124. BD*( 1)Al 6 -Cl 8 1.83 0.08 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Cl 1 -Al 5 1.96823 -0.67349 119(g),120(v),122(g),123(g) 118(g),121(v),82(g),96(v) 124(v) 2. BD ( 1)Cl 1 -Al 6 1.96822 -0.67346 120(g),119(v),121(g),124(g) 117(g),122(v),91(g),87(v) 123(v) 3. BD ( 1)Cl 2 -Al 5 1.96822 -0.67344 117(g),118(v),122(g),123(g) 120(g),121(v),82(g),96(v) 124(v) 4. BD ( 1)Cl 2 -Al 6 1.96823 -0.67348 118(g),117(v),121(g),124(g) 119(g),122(v),91(g),87(v) 123(v) 5. BD ( 1)Br 3 -Al 6 1.96929 -0.55253 118(g),120(g),124(g) 6. BD ( 1)Br 4 -Al 5 1.96929 -0.55253 119(g),117(g),123(g) 7. BD ( 1)Al 5 -Cl 7 1.97673 -0.72738 119(g),117(g),122(g),83(g) 8. BD ( 1)Al 6 -Cl 8 1.97673 -0.72738 118(g),120(g),121(g),92(g) 9. CR ( 1)Cl 1 2.00000 -100.72270 10. CR ( 2)Cl 1 1.99979 -10.05763 91(v),82(v),81(v),90(v) 11. CR ( 3)Cl 1 1.99994 -7.28006 12. CR ( 4)Cl 1 1.99998 -7.27723 13. CR ( 5)Cl 1 1.99997 -7.27993 14. CR ( 1)Cl 2 2.00000 -100.72270 15. CR ( 2)Cl 2 1.99979 -10.05763 82(v),91(v),90(v),81(v) 16. CR ( 3)Cl 2 1.99994 -7.28006 17. CR ( 4)Cl 2 1.99998 -7.27723 18. CR ( 5)Cl 2 1.99997 -7.27993 19. CR ( 1)Al 5 2.00000 -55.60895 20. CR ( 2)Al 5 1.99943 -4.77092 118(v),120(v) 21. CR ( 3)Al 5 1.99993 -2.80150 22. CR ( 4)Al 5 1.99995 -2.79915 23. CR ( 5)Al 5 1.99991 -2.80328 24. CR ( 1)Al 6 2.00000 -55.60895 25. CR ( 2)Al 6 1.99943 -4.77092 117(v),119(v) 26. CR ( 3)Al 6 1.99993 -2.80150 27. CR ( 4)Al 6 1.99995 -2.79915 28. CR ( 5)Al 6 1.99991 -2.80328 29. CR ( 1)Cl 7 2.00000 -100.87476 30. CR ( 2)Cl 7 1.99977 -9.78142 83(v),86(v),81(v) 31. CR ( 3)Cl 7 1.99998 -7.22196 32. CR ( 4)Cl 7 1.99994 -7.22623 33. CR ( 5)Cl 7 1.99999 -7.22212 34. CR ( 1)Cl 8 2.00000 -100.87476 35. CR ( 2)Cl 8 1.99977 -9.78142 92(v),95(v),90(v) 36. CR ( 3)Cl 8 1.99998 -7.22196 37. CR ( 4)Cl 8 1.99994 -7.22623 38. CR ( 5)Cl 8 1.99999 -7.22211 39. LP ( 1)Cl 1 1.98240 -0.80923 91(v),82(v),81(v),90(v) 40. LP ( 2)Cl 1 1.95285 -0.39718 122(v),121(v),123(v),124(v) 41. LP ( 1)Cl 2 1.98240 -0.80924 82(v),91(v),90(v),81(v) 42. LP ( 2)Cl 2 1.95285 -0.39718 121(v),122(v),124(v),123(v) 43. LP ( 1)Br 3 1.97998 -0.62586 94(v),92(v),124(v),76(g) 73(g),90(v) 44. LP ( 2)Br 3 1.92815 -0.31070 124(v),120(v),118(v),90(v) 95(v) 45. LP ( 3)Br 3 1.91965 -0.31203 118(v),120(v),93(v),91(v) 46. LP ( 1)Br 4 1.97998 -0.62586 85(v),83(v),123(v),80(g) 77(g),81(v) 47. LP ( 2)Br 4 1.92815 -0.31070 123(v),117(v),119(v),81(v) 86(v) 48. LP ( 3)Br 4 1.91965 -0.31203 119(v),117(v),84(v),82(v) 49. LP ( 1)Cl 7 1.98349 -0.89050 83(v),122(v),86(v),81(v) 50. LP ( 2)Cl 7 1.93143 -0.34153 122(v),117(v),119(v),81(v) 80(r),83(v),77(r) 51. LP ( 3)Cl 7 1.92435 -0.34357 119(v),117(v),84(v),82(v) 52. LP ( 1)Cl 8 1.98349 -0.89050 92(v),121(v),95(v),90(v) 53. LP ( 2)Cl 8 1.93143 -0.34153 121(v),120(v),118(v),90(v) 76(r),92(v),73(r) 54. LP ( 3)Cl 8 1.92435 -0.34357 118(v),120(v),93(v),91(v) 55. RY*( 1)Cl 1 0.00039 0.75251 56. RY*( 2)Cl 1 0.00035 0.76816 57. RY*( 3)Cl 1 0.00026 0.80479 58. RY*( 4)Cl 1 0.00026 1.03285 59. RY*( 5)Cl 1 0.00018 0.69519 60. RY*( 6)Cl 1 0.00014 0.67172 61. RY*( 7)Cl 1 0.00015 0.63283 62. RY*( 8)Cl 1 0.00005 0.52131 63. RY*( 9)Cl 1 0.00002 0.77073 64. RY*( 1)Cl 2 0.00039 0.75249 65. RY*( 2)Cl 2 0.00035 0.76818 66. RY*( 3)Cl 2 0.00026 0.80480 67. RY*( 4)Cl 2 0.00026 1.03285 68. RY*( 5)Cl 2 0.00018 0.69517 69. RY*( 6)Cl 2 0.00014 0.67175 70. RY*( 7)Cl 2 0.00015 0.63283 71. RY*( 8)Cl 2 0.00005 0.52130 72. RY*( 9)Cl 2 0.00002 0.77073 73. RY*( 1)Br 3 0.00007 3.70807 74. RY*( 2)Br 3 0.00005 0.81543 75. RY*( 3)Br 3 0.00004 0.55477 76. RY*( 4)Br 3 0.00001 15.69976 77. RY*( 1)Br 4 0.00007 3.70837 78. RY*( 2)Br 4 0.00005 0.81589 79. RY*( 3)Br 4 0.00004 0.55477 80. RY*( 4)Br 4 0.00001 15.69901 81. RY*( 1)Al 5 0.02592 0.38571 82. RY*( 2)Al 5 0.02304 0.39094 83. RY*( 3)Al 5 0.02015 0.37441 84. RY*( 4)Al 5 0.00829 0.40262 85. RY*( 5)Al 5 0.00520 0.34083 86. RY*( 6)Al 5 0.00311 0.28453 87. RY*( 7)Al 5 0.00206 0.20995 88. RY*( 8)Al 5 0.00188 0.36907 89. RY*( 9)Al 5 0.00068 0.19484 90. RY*( 1)Al 6 0.02592 0.38571 91. RY*( 2)Al 6 0.02304 0.39094 92. RY*( 3)Al 6 0.02015 0.37440 93. RY*( 4)Al 6 0.00829 0.40262 94. RY*( 5)Al 6 0.00520 0.34083 95. RY*( 6)Al 6 0.00311 0.28454 96. RY*( 7)Al 6 0.00206 0.20995 97. RY*( 8)Al 6 0.00188 0.36906 98. RY*( 9)Al 6 0.00068 0.19484 99. RY*( 1)Cl 7 0.00027 0.79640 100. RY*( 2)Cl 7 0.00015 0.89360 101. RY*( 3)Cl 7 0.00011 0.64755 102. RY*( 4)Cl 7 0.00012 0.57415 103. RY*( 5)Cl 7 0.00007 0.75587 104. RY*( 6)Cl 7 0.00004 0.71888 105. RY*( 7)Cl 7 0.00001 0.73721 106. RY*( 8)Cl 7 0.00001 0.84346 107. RY*( 9)Cl 7 0.00000 0.81850 108. RY*( 1)Cl 8 0.00027 0.79640 109. RY*( 2)Cl 8 0.00015 0.89362 110. RY*( 3)Cl 8 0.00011 0.64753 111. RY*( 4)Cl 8 0.00012 0.57415 112. RY*( 5)Cl 8 0.00007 0.75589 113. RY*( 6)Cl 8 0.00004 0.71884 114. RY*( 7)Cl 8 0.00001 0.73723 115. RY*( 8)Cl 8 0.00001 0.84346 116. RY*( 9)Cl 8 0.00000 0.81851 117. BD*( 1)Cl 1 -Al 5 0.13488 0.02593 118(g),120(v),119(g),82(g) 122(g),123(g),81(g),58(g) 118. BD*( 1)Cl 1 -Al 6 0.13490 0.02590 117(g),120(g),119(v),91(g) 121(g),124(g),90(g),58(g) 119. BD*( 1)Cl 2 -Al 5 0.13490 0.02590 120(g),118(v),117(g),82(g) 122(g),123(g),81(g),67(g) 120. BD*( 1)Cl 2 -Al 6 0.13488 0.02593 119(g),117(v),118(g),91(g) 121(g),124(g),90(g),67(g) 121. BD*( 1)Br 3 -Al 6 0.07485 0.11268 122. BD*( 1)Br 4 -Al 5 0.07485 0.11268 123. BD*( 1)Al 5 -Cl 7 0.07893 0.10906 124. BD*( 1)Al 6 -Cl 8 0.07893 0.10906 ------------------------------- Total Lewis 162.96674 ( 99.3700%) Valence non-Lewis 0.84711 ( 0.5165%) Rydberg non-Lewis 0.18615 ( 0.1135%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.1262 -2.0171 -0.0014 0.0026 0.0032 1.3830 Low frequencies --- 17.8118 49.0588 72.9995 Diagonal vibrational polarizability: 98.2040037 73.6727005 41.3118593 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 17.8118 49.0588 72.9995 Red. masses -- 43.7625 46.9189 52.1828 Frc consts -- 0.0082 0.0665 0.1638 IR Inten -- 0.4669 0.0661 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 0.04 -0.39 0.00 0.00 0.00 -0.17 0.00 0.00 -0.07 2 17 0.04 -0.39 0.00 0.00 0.00 -0.17 0.00 0.00 0.07 3 35 0.21 0.24 0.00 0.00 0.00 0.38 0.43 0.13 0.00 4 35 0.21 0.24 0.00 0.00 0.00 0.38 -0.43 -0.13 0.00 5 13 -0.07 -0.12 0.00 0.00 0.00 -0.16 -0.19 0.15 0.00 6 13 -0.07 -0.12 0.00 0.00 0.00 -0.16 0.19 -0.15 0.00 7 17 -0.47 -0.07 0.00 0.00 0.00 -0.55 -0.45 0.17 0.00 8 17 -0.47 -0.07 0.00 0.00 0.00 -0.55 0.45 -0.17 0.00 4 5 6 A A A Frequencies -- 104.9988 109.3549 117.0881 Red. masses -- 39.5676 36.5455 34.7173 Frc consts -- 0.2570 0.2575 0.2804 IR Inten -- 0.0000 0.0000 8.6771 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.04 0.33 -0.56 0.00 0.00 0.00 0.45 2 17 0.00 0.00 -0.04 -0.33 0.56 0.00 0.00 0.00 0.45 3 35 0.22 -0.15 0.00 0.00 0.00 0.14 0.00 0.00 -0.13 4 35 -0.22 0.15 0.00 0.00 0.00 -0.14 0.00 0.00 -0.13 5 13 -0.06 0.29 0.00 0.00 0.00 0.11 0.00 0.00 0.33 6 13 0.06 -0.29 0.00 0.00 0.00 -0.11 0.00 0.00 0.33 7 17 0.54 0.22 0.00 0.00 0.00 0.22 0.00 0.00 -0.41 8 17 -0.54 -0.22 0.00 0.00 0.00 -0.22 0.00 0.00 -0.41 7 8 9 A A A Frequencies -- 119.7247 156.9056 159.5202 Red. masses -- 37.6860 31.2746 39.3986 Frc consts -- 0.3183 0.4536 0.5907 IR Inten -- 12.7743 0.0000 6.3677 Atom AN X Y Z X Y Z X Y Z 1 17 0.32 0.06 0.00 -0.32 -0.21 0.00 -0.28 0.49 0.00 2 17 0.32 0.06 0.00 0.32 0.21 0.00 -0.28 0.49 0.00 3 35 -0.04 -0.22 0.00 0.00 0.00 -0.09 0.22 -0.08 0.00 4 35 -0.04 -0.22 0.00 0.00 0.00 0.09 0.22 -0.08 0.00 5 13 0.25 0.19 0.00 0.00 0.00 -0.52 0.03 -0.18 0.00 6 13 0.25 0.19 0.00 0.00 0.00 0.52 0.03 -0.18 0.00 7 17 -0.41 0.28 0.00 0.00 0.00 0.27 -0.25 -0.16 0.00 8 17 -0.41 0.28 0.00 0.00 0.00 -0.27 -0.25 -0.16 0.00 10 11 12 A A A Frequencies -- 191.8224 263.8996 280.3495 Red. masses -- 36.5303 31.0309 37.8831 Frc consts -- 0.7920 1.2733 1.7543 IR Inten -- 0.0000 0.0000 28.5857 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.27 0.46 0.19 0.00 0.45 0.25 0.00 2 17 0.00 0.00 -0.27 -0.46 -0.19 0.00 0.45 0.25 0.00 3 35 -0.13 0.18 0.00 0.00 0.00 0.01 -0.16 0.13 0.00 4 35 0.13 -0.18 0.00 0.00 0.00 -0.01 -0.16 0.13 0.00 5 13 0.31 0.30 0.00 0.00 0.00 -0.50 -0.04 -0.21 0.00 6 13 -0.31 -0.30 0.00 0.00 0.00 0.50 -0.04 -0.21 0.00 7 17 -0.07 0.43 0.00 0.00 0.00 -0.04 -0.07 -0.38 0.00 8 17 0.07 -0.43 0.00 0.00 0.00 0.04 -0.07 -0.38 0.00 13 14 15 A A A Frequencies -- 307.8575 412.8719 421.3192 Red. masses -- 36.4820 29.3584 30.1842 Frc consts -- 2.0372 2.9486 3.1568 IR Inten -- 0.0000 149.1124 438.2272 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.63 0.00 0.00 -0.38 -0.20 -0.06 0.00 2 17 0.00 0.00 -0.63 0.00 0.00 -0.38 -0.20 -0.06 0.00 3 35 0.12 -0.09 0.00 0.00 0.00 -0.02 -0.11 0.09 0.00 4 35 -0.12 0.09 0.00 0.00 0.00 -0.02 -0.11 0.09 0.00 5 13 0.10 -0.11 0.00 0.00 0.00 0.59 0.64 0.02 0.00 6 13 -0.10 0.11 0.00 0.00 0.00 0.59 0.64 0.02 0.00 7 17 -0.06 -0.24 0.00 0.00 0.00 -0.04 -0.04 -0.15 0.00 8 17 0.06 0.24 0.00 0.00 0.00 -0.04 -0.04 -0.15 0.00 16 17 18 A A A Frequencies -- 459.2715 574.8529 579.6109 Red. masses -- 29.6294 29.3875 29.3563 Frc consts -- 3.6822 5.7217 5.8107 IR Inten -- 0.0000 0.0000 316.2443 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 -0.19 0.00 0.00 -0.03 0.00 -0.02 0.00 2 17 0.00 0.00 0.19 0.00 0.00 0.03 0.00 -0.02 0.00 3 35 0.11 -0.08 0.00 -0.04 0.04 0.00 0.05 -0.04 0.00 4 35 -0.11 0.08 0.00 0.04 -0.04 0.00 0.05 -0.04 0.00 5 13 0.66 -0.03 0.00 -0.02 0.60 0.00 -0.09 0.61 0.00 6 13 -0.66 0.03 0.00 0.02 -0.60 0.00 -0.09 0.60 0.00 7 17 -0.04 -0.08 0.00 -0.04 -0.36 0.00 -0.03 -0.35 0.00 8 17 0.04 0.08 0.00 0.04 0.36 0.00 -0.03 -0.34 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Atom 5 has atomic number 13 and mass 26.98154 Atom 6 has atomic number 13 and mass 26.98154 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2893.716427965.714589536.07923 X 0.99968 0.02527 0.00000 Y -0.02527 0.99968 0.00000 Z 0.00000 0.00000 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) 0.02993 0.01087 0.00908 Rotational constants (GHZ): 0.62368 0.22656 0.18925 Zero-point vibrational energy 26313.8 (Joules/Mol) 6.28914 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.63 70.58 105.03 151.07 157.34 (Kelvin) 168.46 172.26 225.75 229.51 275.99 379.69 403.36 442.94 594.03 606.18 660.79 827.08 833.93 Zero-point correction= 0.010022 (Hartree/Particle) Thermal correction to Energy= 0.022569 Thermal correction to Enthalpy= 0.023513 Thermal correction to Gibbs Free Energy= -0.034143 Sum of electronic and zero-point Energies= -2352.406276 Sum of electronic and thermal Energies= -2352.393729 Sum of electronic and thermal Enthalpies= -2352.392785 Sum of electronic and thermal Free Energies= -2352.450442 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.162 36.761 121.348 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.752 Vibrational 12.385 30.799 44.129 Vibration 1 0.593 1.986 6.864 Vibration 2 0.595 1.978 4.855 Vibration 3 0.599 1.967 4.071 Vibration 4 0.605 1.945 3.359 Vibration 5 0.606 1.942 3.280 Vibration 6 0.608 1.935 3.148 Vibration 7 0.609 1.933 3.105 Vibration 8 0.621 1.895 2.587 Vibration 9 0.621 1.892 2.555 Vibration 10 0.634 1.851 2.210 Vibration 11 0.670 1.739 1.636 Vibration 12 0.680 1.710 1.532 Vibration 13 0.698 1.659 1.374 Vibration 14 0.777 1.442 0.917 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 1.075 0.486 Q Log10(Q) Ln(Q) Total Bot 0.506814D+16 15.704849 36.161750 Total V=0 0.206450D+21 20.314815 46.776590 Vib (Bot) 0.368391D+01 0.566309 1.303975 Vib (Bot) 1 0.116305D+02 1.065600 2.453634 Vib (Bot) 2 0.421416D+01 0.624711 1.438450 Vib (Bot) 3 0.282409D+01 0.450879 1.038187 Vib (Bot) 4 0.195264D+01 0.290622 0.669181 Vib (Bot) 5 0.187317D+01 0.272576 0.627630 Vib (Bot) 6 0.174649D+01 0.242167 0.557611 Vib (Bot) 7 0.170700D+01 0.232235 0.534740 Vib (Bot) 8 0.128967D+01 0.110478 0.254385 Vib (Bot) 9 0.126752D+01 0.102956 0.237064 Vib (Bot) 10 0.104267D+01 0.018146 0.041783 Vib (Bot) 11 0.734586D+00 -0.133957 -0.308448 Vib (Bot) 12 0.685667D+00 -0.163887 -0.377363 Vib (Bot) 13 0.614984D+00 -0.211136 -0.486159 Vib (Bot) 14 0.427593D+00 -0.368969 -0.849582 Vib (Bot) 15 0.416340D+00 -0.380551 -0.876252 Vib (Bot) 16 0.370566D+00 -0.431134 -0.992723 Vib (Bot) 17 0.266445D+00 -0.574392 -1.322586 Vib (Bot) 18 0.263007D+00 -0.580033 -1.335576 Vib (V=0) 0.150064D+06 5.176276 11.918815 Vib (V=0) 1 0.121413D+02 1.084264 2.496611 Vib (V=0) 2 0.474372D+01 0.676119 1.556821 Vib (V=0) 3 0.336801D+01 0.527374 1.214323 Vib (V=0) 4 0.251564D+01 0.400648 0.922526 Vib (V=0) 5 0.243875D+01 0.387167 0.891485 Vib (V=0) 6 0.231666D+01 0.364862 0.840125 Vib (V=0) 7 0.227873D+01 0.357692 0.823616 Vib (V=0) 8 0.188320D+01 0.274897 0.632973 Vib (V=0) 9 0.186258D+01 0.270114 0.621960 Vib (V=0) 10 0.165636D+01 0.219154 0.504620 Vib (V=0) 11 0.138860D+01 0.142578 0.328299 Vib (V=0) 12 0.134861D+01 0.129886 0.299075 Vib (V=0) 13 0.129259D+01 0.111462 0.256651 Vib (V=0) 14 0.115790D+01 0.063672 0.146610 Vib (V=0) 15 0.115065D+01 0.060941 0.140323 Vib (V=0) 16 0.112235D+01 0.050128 0.115425 Vib (V=0) 17 0.106656D+01 0.027986 0.064441 Vib (V=0) 18 0.106495D+01 0.027331 0.062931 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.530728D+07 6.724872 15.484589 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000003926 0.000001877 -0.000019501 2 17 0.000004762 -0.000001605 0.000023847 3 35 -0.000031846 0.000001596 -0.000000049 4 35 0.000032050 -0.000001558 0.000000026 5 13 0.000064868 0.000182374 -0.000007011 6 13 -0.000065846 -0.000182502 0.000002646 7 17 -0.000003054 -0.000174828 0.000000074 8 17 0.000002993 0.000174647 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182502 RMS 0.000076183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00057 0.00475 0.01081 0.01693 0.01727 Eigenvalues --- 0.01922 0.02248 0.02974 0.03865 0.05394 Eigenvalues --- 0.08365 0.11781 0.13764 0.19232 0.23303 Eigenvalues --- 0.26924 0.38128 0.38935 Angle between quadratic step and forces= 62.76 degrees. Linear search not attempted -- first point. TrRot= -0.000014 0.000015 0.000001 0.000011 0.000000 0.000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00001 0.00000 0.00000 0.00004 0.00002 0.00003 Y1 -0.00020 0.00000 0.00000 0.00015 0.00016 -0.00004 Z1 3.07584 -0.00002 0.00000 -0.00069 -0.00068 3.07515 X2 -0.00007 0.00000 0.00000 0.00011 0.00010 0.00003 Y2 -0.00015 0.00000 0.00000 0.00012 0.00014 -0.00001 Z2 -3.07589 0.00002 0.00000 0.00073 0.00073 -3.07516 X3 -6.21793 -0.00003 0.00000 -0.00288 -0.00286 -6.22079 Y3 -1.50652 0.00000 0.00000 0.00026 0.00014 -1.50638 Z3 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 X4 6.21773 0.00003 0.00000 0.00317 0.00312 6.22085 Y4 1.50675 0.00000 0.00000 -0.00060 -0.00045 1.50630 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 2.84047 0.00006 0.00000 0.00174 0.00175 2.84222 Y5 -1.15237 0.00018 0.00000 0.00126 0.00133 -1.15103 Z5 0.00008 -0.00001 0.00000 -0.00009 -0.00009 -0.00001 X6 -2.84041 -0.00007 0.00000 -0.00172 -0.00175 -2.84217 Y6 1.15228 -0.00018 0.00000 -0.00126 -0.00131 1.15097 Z6 -0.00007 0.00000 0.00000 0.00008 0.00008 0.00001 X7 3.30371 0.00000 0.00000 -0.00021 -0.00011 3.30360 Y7 -5.08073 -0.00017 0.00000 -0.00005 0.00004 -5.08070 Z7 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00003 X8 -3.30328 0.00000 0.00000 -0.00015 -0.00028 -3.30356 Y8 5.08069 0.00017 0.00000 0.00000 -0.00006 5.08063 Z8 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri May 4 12:21:50 2018.