Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3760. 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 17-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %chk=\\icnas2.cc.ic.ac.uk\ch1516\Desktop\3rdyearlab\chk.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # freq b3lyp/gen pop=nbo geom=connectivity gfinput pseudo=read -------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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; -------- isma_opt -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.73369 0. 0. Br 0. 0. 1.78633 Br 0. 0. -1.78633 Cl 2.75261 1.82876 0. Cl 2.75261 -1.82876 0. Cl -2.75261 -1.82876 0. Al 1.73369 0. 0. Cl -2.75261 1.82876 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733691 0.000000 0.000000 2 35 0 0.000000 0.000000 1.786334 3 35 0 0.000000 0.000000 -1.786334 4 17 0 2.752607 1.828763 0.000000 5 17 0 2.752607 -1.828763 0.000000 6 17 0 -2.752607 -1.828763 0.000000 7 13 0 1.733691 0.000000 0.000000 8 17 0 -2.752607 1.828763 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.489312 0.000000 3 Br 2.489312 3.572668 0.000000 4 Cl 4.844713 3.756622 3.756622 0.000000 5 Cl 4.844713 3.756622 3.756622 3.657526 0.000000 6 Cl 2.093457 3.756622 3.756622 6.609454 5.505214 7 Al 3.467382 2.489312 2.489312 2.093457 2.093457 8 Cl 2.093457 3.756622 3.756622 5.505214 6.609454 6 7 8 6 Cl 0.000000 7 Al 4.844713 0.000000 8 Cl 3.657526 4.844713 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733691 0.000000 0.000000 2 35 0 0.000000 0.000000 1.786334 3 35 0 0.000000 0.000000 -1.786334 4 17 0 2.752607 1.828763 0.000000 5 17 0 2.752607 -1.828763 0.000000 6 17 0 -2.752607 -1.828763 0.000000 7 13 0 1.733691 0.000000 0.000000 8 17 0 -2.752607 1.828763 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5202312 0.2990752 0.2928604 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 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 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 13 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 0.1398310000D+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 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 **** 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 0.1398310000D+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 **** 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 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0063520041 Hartrees. Warning! Br atom 2 may be hypervalent but has no d functions. Warning! Br atom 3 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.80D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B3U) (B2G) (AG) (B1U) (B2U) (B1G) (B3G) (AU) (AG) (B3U) (B3U) (AG) (B1U) (B2G) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (AG) (B2G) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B3U) (AU) (B1U) (B1G) (B2G) (B2U) (B3G) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2U) (B2G) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (B1G) (B2U) (AG) (B3U) (AG) (B3G) (AU) (B3U) (B3G) (B1U) (AG) (AU) (B2U) (B2G) (B1G) (AG) (B1U) (B2G) (B3U) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (B1G) (AG) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. 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) = -2352.40630796 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=33919028. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 3.15D-14 8.33D-09 XBig12= 9.52D+01 3.63D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.15D-14 8.33D-09 XBig12= 1.07D+01 8.50D-01. 12 vectors produced by pass 2 Test12= 3.15D-14 8.33D-09 XBig12= 2.40D-01 1.39D-01. 12 vectors produced by pass 3 Test12= 3.15D-14 8.33D-09 XBig12= 1.98D-02 2.95D-02. 12 vectors produced by pass 4 Test12= 3.15D-14 8.33D-09 XBig12= 1.92D-04 4.16D-03. 12 vectors produced by pass 5 Test12= 3.15D-14 8.33D-09 XBig12= 7.09D-07 1.85D-04. 12 vectors produced by pass 6 Test12= 3.15D-14 8.33D-09 XBig12= 2.05D-09 7.63D-06. 6 vectors produced by pass 7 Test12= 3.15D-14 8.33D-09 XBig12= 6.84D-12 5.85D-07. 3 vectors produced by pass 8 Test12= 3.15D-14 8.33D-09 XBig12= 1.98D-14 4.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 93 with 12 vectors. Isotropic polarizability for W= 0.000000 107.06 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 (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2G) (B2U) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B1G) (B2U) (AG) (B3G) (B3U) (AU) (B3U) (B2G) (B1U) (B3G) (AG) (AU) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (AG) (B1G) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53735-101.53735-101.53734-101.53734 -56.15906 Alpha occ. eigenvalues -- -56.15906 -9.47114 -9.47112 -9.47110 -9.47109 Alpha occ. eigenvalues -- -7.23078 -7.23077 -7.23075 -7.23075 -7.22607 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22604 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22586 -7.22585 -4.24815 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85444 -0.84201 -0.83147 -0.83135 -0.83026 Alpha occ. eigenvalues -- -0.82359 -0.49396 -0.48450 -0.43059 -0.42576 Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40317 -0.38049 -0.37061 Alpha occ. eigenvalues -- -0.36917 -0.35835 -0.35661 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34691 -0.34239 -0.33789 -0.33500 Alpha virt. eigenvalues -- -0.06867 -0.06245 -0.03020 0.01473 0.01670 Alpha virt. eigenvalues -- 0.02757 0.02923 0.04712 0.08944 0.11973 Alpha virt. eigenvalues -- 0.13534 0.14950 0.16251 0.17931 0.18188 Alpha virt. eigenvalues -- 0.21433 0.32020 0.32839 0.32973 0.33801 Alpha virt. eigenvalues -- 0.34031 0.34116 0.34780 0.41243 0.43201 Alpha virt. eigenvalues -- 0.43427 0.43575 0.45084 0.45511 0.46126 Alpha virt. eigenvalues -- 0.48468 0.50125 0.50686 0.53933 0.55139 Alpha virt. eigenvalues -- 0.55990 0.57299 0.59705 0.60594 0.61071 Alpha virt. eigenvalues -- 0.61897 0.62568 0.62891 0.64005 0.67436 Alpha virt. eigenvalues -- 0.68129 0.68424 0.79571 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85219 0.85303 0.85404 0.85560 Alpha virt. eigenvalues -- 0.86535 0.89334 0.90275 0.91714 0.92674 Alpha virt. eigenvalues -- 0.94963 0.95381 0.98987 1.01985 1.20466 Alpha virt. eigenvalues -- 1.21259 1.27168 1.27696 19.05599 19.81326 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303414 0.213346 0.213346 -0.004219 -0.004219 0.412325 2 Br 0.213346 6.815903 -0.047376 -0.017813 -0.017813 -0.017813 3 Br 0.213346 -0.047376 6.815903 -0.017813 -0.017813 -0.017813 4 Cl -0.004219 -0.017813 -0.017813 16.828087 -0.017307 -0.000001 5 Cl -0.004219 -0.017813 -0.017813 -0.017307 16.828087 0.000047 6 Cl 0.412325 -0.017813 -0.017813 -0.000001 0.000047 16.828087 7 Al -0.036898 0.213346 0.213346 0.412325 0.412325 -0.004219 8 Cl 0.412325 -0.017813 -0.017813 0.000047 -0.000001 -0.017307 7 8 1 Al -0.036898 0.412325 2 Br 0.213346 -0.017813 3 Br 0.213346 -0.017813 4 Cl 0.412325 0.000047 5 Cl 0.412325 -0.000001 6 Cl -0.004219 -0.017307 7 Al 11.303414 -0.004219 8 Cl -0.004219 16.828087 Mulliken charges: 1 1 Al 0.490579 2 Br -0.123966 3 Br -0.123966 4 Cl -0.183306 5 Cl -0.183306 6 Cl -0.183306 7 Al 0.490579 8 Cl -0.183306 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490579 2 Br -0.123966 3 Br -0.123966 4 Cl -0.183306 5 Cl -0.183306 6 Cl -0.183306 7 Al 0.490579 8 Cl -0.183306 APT charges: 1 1 Al 1.848145 2 Br -0.672029 3 Br -0.672029 4 Cl -0.588058 5 Cl -0.588058 6 Cl -0.588058 7 Al 1.848145 8 Cl -0.588058 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.848145 2 Br -0.672029 3 Br -0.672029 4 Cl -0.588058 5 Cl -0.588058 6 Cl -0.588058 7 Al 1.848145 8 Cl -0.588058 Electronic spatial extent (au): = 3338.9969 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.7067 YY= -114.1679 ZZ= -104.1871 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3528 YY= -2.8140 ZZ= 7.1668 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2991.9946 YYYY= -1154.9368 ZZZZ= -708.4190 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -710.2993 XXZZ= -580.4008 YYZZ= -317.4336 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.500063520041D+02 E-N=-7.084687653995D+03 KE= 2.329846244723D+03 Symmetry AG KE= 6.165030802254D+02 Symmetry B1G KE= 4.348497162826D+02 Symmetry B2G KE= 6.651082690994D+01 Symmetry B3G KE= 4.698318322968D+01 Symmetry AU KE= 4.561556145831D+01 Symmetry B1U KE= 6.739555959706D+01 Symmetry B2U KE= 4.361652052483D+02 Symmetry B3U KE= 6.158231117718D+02 Exact polarizability: 125.380 0.000 105.377 0.000 0.000 90.424 Approx polarizability: 155.115 0.000 148.811 0.000 0.000 133.284 ******************************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: isma_opt 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 Al 1 S Cor( 1S) 2.00000 -55.58460 2 Al 1 S Cor( 2S) 1.99963 -4.78835 3 Al 1 S Val( 3S) 0.63826 -0.23637 4 Al 1 S Ryd( 4S) 0.00157 0.19026 5 Al 1 px Cor( 2p) 1.99994 -2.79873 6 Al 1 px Val( 3p) 0.33048 -0.04493 7 Al 1 px Ryd( 4p) 0.00487 0.21853 8 Al 1 py Cor( 2p) 1.99997 -2.79516 9 Al 1 py Val( 3p) 0.33160 -0.03525 10 Al 1 py Ryd( 4p) 0.00782 0.17622 11 Al 1 pz Cor( 2p) 1.99994 -2.80050 12 Al 1 pz Val( 3p) 0.32322 -0.05253 13 Al 1 pz Ryd( 4p) 0.00532 0.18554 14 Al 1 dxy Ryd( 3d) 0.01346 0.63597 15 Al 1 dxz Ryd( 3d) 0.01189 0.54361 16 Al 1 dyz Ryd( 3d) 0.00952 0.45206 17 Al 1 dx2y2 Ryd( 3d) 0.01492 0.53630 18 Al 1 dz2 Ryd( 3d) 0.00524 0.51755 19 Br 2 S Val( 4S) 1.86913 -0.75353 20 Br 2 S Ryd( 5S) 0.00016 19.06342 21 Br 2 px Val( 4p) 1.71275 -0.36804 22 Br 2 px Ryd( 5p) 0.00009 0.65747 23 Br 2 py Val( 4p) 1.94912 -0.35543 24 Br 2 py Ryd( 5p) 0.00014 0.54972 25 Br 2 pz Val( 4p) 1.79465 -0.37434 26 Br 2 pz Ryd( 5p) 0.00024 0.60002 27 Br 3 S Val( 4S) 1.86913 -0.75353 28 Br 3 S Ryd( 5S) 0.00016 19.06342 29 Br 3 px Val( 4p) 1.71275 -0.36804 30 Br 3 px Ryd( 5p) 0.00009 0.65747 31 Br 3 py Val( 4p) 1.94912 -0.35543 32 Br 3 py Ryd( 5p) 0.00014 0.54972 33 Br 3 pz Val( 4p) 1.79465 -0.37434 34 Br 3 pz Ryd( 5p) 0.00024 0.60002 35 Cl 4 S Cor( 1S) 2.00000 -100.78221 36 Cl 4 S Cor( 2S) 1.99977 -9.87003 37 Cl 4 S Val( 3S) 1.88503 -1.10053 38 Cl 4 S Ryd( 4S) 0.00043 0.65667 39 Cl 4 px Cor( 2p) 1.99997 -7.22321 40 Cl 4 px Val( 3p) 1.88009 -0.34984 41 Cl 4 px Ryd( 4p) 0.00057 0.55111 42 Cl 4 py Cor( 2p) 1.99995 -7.22540 43 Cl 4 py Val( 3p) 1.79018 -0.36882 44 Cl 4 py Ryd( 4p) 0.00118 0.49526 45 Cl 4 pz Cor( 2p) 1.99999 -7.22227 46 Cl 4 pz Val( 3p) 1.92216 -0.34249 47 Cl 4 pz Ryd( 4p) 0.00044 0.50599 48 Cl 4 dxy Ryd( 3d) 0.00320 0.94166 49 Cl 4 dxz Ryd( 3d) 0.00044 0.85418 50 Cl 4 dyz Ryd( 3d) 0.00122 0.86384 51 Cl 4 dx2y2 Ryd( 3d) 0.00222 0.89919 52 Cl 4 dz2 Ryd( 3d) 0.00121 0.89002 53 Cl 5 S Cor( 1S) 2.00000 -100.78221 54 Cl 5 S Cor( 2S) 1.99977 -9.87003 55 Cl 5 S Val( 3S) 1.88503 -1.10053 56 Cl 5 S Ryd( 4S) 0.00043 0.65667 57 Cl 5 px Cor( 2p) 1.99997 -7.22321 58 Cl 5 px Val( 3p) 1.88009 -0.34984 59 Cl 5 px Ryd( 4p) 0.00057 0.55111 60 Cl 5 py Cor( 2p) 1.99995 -7.22540 61 Cl 5 py Val( 3p) 1.79018 -0.36882 62 Cl 5 py Ryd( 4p) 0.00118 0.49526 63 Cl 5 pz Cor( 2p) 1.99999 -7.22227 64 Cl 5 pz Val( 3p) 1.92216 -0.34249 65 Cl 5 pz Ryd( 4p) 0.00044 0.50599 66 Cl 5 dxy Ryd( 3d) 0.00320 0.94166 67 Cl 5 dxz Ryd( 3d) 0.00044 0.85418 68 Cl 5 dyz Ryd( 3d) 0.00122 0.86384 69 Cl 5 dx2y2 Ryd( 3d) 0.00222 0.89919 70 Cl 5 dz2 Ryd( 3d) 0.00121 0.89002 71 Cl 6 S Cor( 1S) 2.00000 -100.78221 72 Cl 6 S Cor( 2S) 1.99977 -9.87003 73 Cl 6 S Val( 3S) 1.88503 -1.10053 74 Cl 6 S Ryd( 4S) 0.00043 0.65667 75 Cl 6 px Cor( 2p) 1.99997 -7.22321 76 Cl 6 px Val( 3p) 1.88009 -0.34984 77 Cl 6 px Ryd( 4p) 0.00057 0.55111 78 Cl 6 py Cor( 2p) 1.99995 -7.22540 79 Cl 6 py Val( 3p) 1.79018 -0.36882 80 Cl 6 py Ryd( 4p) 0.00118 0.49526 81 Cl 6 pz Cor( 2p) 1.99999 -7.22227 82 Cl 6 pz Val( 3p) 1.92216 -0.34249 83 Cl 6 pz Ryd( 4p) 0.00044 0.50599 84 Cl 6 dxy Ryd( 3d) 0.00320 0.94166 85 Cl 6 dxz Ryd( 3d) 0.00044 0.85418 86 Cl 6 dyz Ryd( 3d) 0.00122 0.86384 87 Cl 6 dx2y2 Ryd( 3d) 0.00222 0.89919 88 Cl 6 dz2 Ryd( 3d) 0.00121 0.89002 89 Al 7 S Cor( 1S) 2.00000 -55.58460 90 Al 7 S Cor( 2S) 1.99963 -4.78835 91 Al 7 S Val( 3S) 0.63826 -0.23637 92 Al 7 S Ryd( 4S) 0.00157 0.19026 93 Al 7 px Cor( 2p) 1.99994 -2.79873 94 Al 7 px Val( 3p) 0.33048 -0.04493 95 Al 7 px Ryd( 4p) 0.00487 0.21853 96 Al 7 py Cor( 2p) 1.99997 -2.79516 97 Al 7 py Val( 3p) 0.33160 -0.03525 98 Al 7 py Ryd( 4p) 0.00782 0.17622 99 Al 7 pz Cor( 2p) 1.99994 -2.80050 100 Al 7 pz Val( 3p) 0.32322 -0.05253 101 Al 7 pz Ryd( 4p) 0.00532 0.18554 102 Al 7 dxy Ryd( 3d) 0.01346 0.63597 103 Al 7 dxz Ryd( 3d) 0.01189 0.54361 104 Al 7 dyz Ryd( 3d) 0.00952 0.45206 105 Al 7 dx2y2 Ryd( 3d) 0.01492 0.53630 106 Al 7 dz2 Ryd( 3d) 0.00524 0.51755 107 Cl 8 S Cor( 1S) 2.00000 -100.78221 108 Cl 8 S Cor( 2S) 1.99977 -9.87003 109 Cl 8 S Val( 3S) 1.88503 -1.10053 110 Cl 8 S Ryd( 4S) 0.00043 0.65667 111 Cl 8 px Cor( 2p) 1.99997 -7.22321 112 Cl 8 px Val( 3p) 1.88009 -0.34984 113 Cl 8 px Ryd( 4p) 0.00057 0.55111 114 Cl 8 py Cor( 2p) 1.99995 -7.22540 115 Cl 8 py Val( 3p) 1.79018 -0.36882 116 Cl 8 py Ryd( 4p) 0.00118 0.49526 117 Cl 8 pz Cor( 2p) 1.99999 -7.22227 118 Cl 8 pz Val( 3p) 1.92216 -0.34249 119 Cl 8 pz Ryd( 4p) 0.00044 0.50599 120 Cl 8 dxy Ryd( 3d) 0.00320 0.94166 121 Cl 8 dxz Ryd( 3d) 0.00044 0.85418 122 Cl 8 dyz Ryd( 3d) 0.00122 0.86384 123 Cl 8 dx2y2 Ryd( 3d) 0.00222 0.89919 124 Cl 8 dz2 Ryd( 3d) 0.00121 0.89002 [ 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 1.30238 9.99947 1.62355 0.07460 11.69762 Br 2 -0.32628 28.00000 7.32564 0.00063 35.32628 Br 3 -0.32628 28.00000 7.32564 0.00063 35.32628 Cl 4 -0.48805 9.99968 7.47745 0.01091 17.48805 Cl 5 -0.48805 9.99968 7.47745 0.01091 17.48805 Cl 6 -0.48805 9.99968 7.47745 0.01091 17.48805 Al 7 1.30238 9.99947 1.62355 0.07460 11.69762 Cl 8 -0.48805 9.99968 7.47745 0.01091 17.48805 ======================================================================= * Total * 0.00000 115.99767 47.80820 0.19413 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99767 ( 99.9961% of 60) Valence 47.80820 ( 99.6004% of 48) Natural Minimal Basis 163.80587 ( 99.8816% of 164) Natural Rydberg Basis 0.19413 ( 0.1184% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.64)3p( 0.99)3d( 0.06)4p( 0.02) Br 2 [core]4S( 1.87)4p( 5.46) Br 3 [core]4S( 1.87)4p( 5.46) Cl 4 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 5 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.59)3d( 0.01) Al 7 [core]3S( 0.64)3p( 0.99)3d( 0.06)4p( 0.02) 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) 1.90 162.95522 1.04478 30 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 56.00000 Core 59.99765 ( 99.996% of 60) Valence Lewis 46.95757 ( 97.828% of 48) ================== ============================ Total Lewis 162.95522 ( 99.363% of 164) ----------------------------------------------------- Valence non-Lewis 0.86396 ( 0.527% of 164) Rydberg non-Lewis 0.18082 ( 0.110% of 164) ================== ============================ Total non-Lewis 1.04478 ( 0.637% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96181) BD ( 1)Al 1 -Br 2 ( 14.40%) 0.3794*Al 1 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 0.0002 -0.5429 -0.0107 0.0000 0.0000 0.0000 -0.0002 -0.6907 -0.0416 0.0000 -0.1458 0.0000 -0.0828 -0.0516 ( 85.60%) 0.9252*Br 2 s( 18.73%)p 4.34( 81.27%) -0.4328 0.0028 0.7071 -0.0017 0.0000 0.0000 0.5592 0.0057 2. (1.96181) BD ( 1)Al 1 -Br 3 ( 14.40%) 0.3794*Al 1 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 0.0002 -0.5429 -0.0107 0.0000 0.0000 0.0000 0.0002 0.6907 0.0416 0.0000 0.1458 0.0000 -0.0828 -0.0516 ( 85.60%) 0.9252*Br 3 s( 18.73%)p 4.34( 81.27%) -0.4328 0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5592 -0.0057 3. (1.97621) BD ( 1)Al 1 -Cl 6 ( 17.21%) 0.4148*Al 1 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 -0.4277 -0.0240 0.0000 -0.6958 -0.0417 0.0000 0.0000 0.0000 0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 82.79%) 0.9099*Cl 6 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 0.4238 -0.0106 0.0000 0.7245 -0.0236 0.0000 0.0000 0.0000 0.0392 0.0000 0.0000 -0.0225 -0.0256 4. (1.97621) BD ( 1)Al 1 -Cl 8 ( 17.21%) 0.4148*Al 1 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 -0.4277 -0.0240 0.0000 0.6958 0.0417 0.0000 0.0000 0.0000 -0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 82.79%) 0.9099*Cl 8 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 0.4238 -0.0106 0.0000 -0.7245 0.0236 0.0000 0.0000 0.0000 -0.0392 0.0000 0.0000 -0.0225 -0.0256 5. (1.96181) BD ( 1)Br 2 -Al 7 ( 85.60%) 0.9252*Br 2 s( 18.73%)p 4.34( 81.27%) 0.4328 -0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5592 -0.0057 ( 14.40%) 0.3794*Al 7 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 0.0002 -0.5429 -0.0107 0.0000 0.0000 0.0000 0.0002 0.6907 0.0416 0.0000 -0.1458 0.0000 0.0828 0.0516 6. (1.96181) BD ( 1)Br 3 -Al 7 ( 85.60%) 0.9252*Br 3 s( 18.73%)p 4.34( 81.27%) 0.4328 -0.0028 0.7071 -0.0017 0.0000 0.0000 0.5592 0.0057 ( 14.40%) 0.3794*Al 7 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 0.0002 -0.5429 -0.0107 0.0000 0.0000 0.0000 -0.0002 -0.6907 -0.0416 0.0000 0.1458 0.0000 0.0828 0.0516 7. (1.97621) BD ( 1)Cl 4 -Al 7 ( 82.79%) 0.9099*Cl 4 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 -0.5403 -0.0071 0.0000 0.4238 -0.0106 0.0000 0.7245 -0.0236 0.0000 0.0000 0.0000 -0.0392 0.0000 0.0000 0.0225 0.0256 ( 17.21%) 0.4148*Al 7 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 -0.5514 0.0176 0.0000 -0.4277 -0.0240 0.0000 -0.6958 -0.0417 0.0000 0.0000 0.0000 -0.1190 0.0000 0.0000 0.0851 0.0697 8. (1.97621) BD ( 1)Cl 5 -Al 7 ( 82.79%) 0.9099*Cl 5 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 -0.4238 0.0106 0.0000 0.7245 -0.0236 0.0000 0.0000 0.0000 -0.0392 0.0000 0.0000 -0.0225 -0.0256 ( 17.21%) 0.4148*Al 7 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.4277 0.0240 0.0000 -0.6958 -0.0417 0.0000 0.0000 0.0000 -0.1190 0.0000 0.0000 -0.0851 -0.0697 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. (1.99962) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 11. (1.99994) CR ( 3)Al 1 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 12. (1.99997) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99993) 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)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 15. (1.99977) CR ( 2)Cl 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99997) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99995) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99999) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (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 20. (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 21. (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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (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 23. (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 24. (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 25. (1.99977) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0001 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 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99995) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99999) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 1)Al 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. (1.99962) CR ( 2)Al 7 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 31. (1.99994) CR ( 3)Al 7 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 32. (1.99997) CR ( 4)Al 7 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 33. (1.99993) CR ( 5)Al 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 -0.0003 0.0000 0.0000 0.0001 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 -0.0001 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 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99995) CR ( 4)Cl 8 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 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. (1.97897) LP ( 1)Br 2 s( 62.54%)p 0.60( 37.46%) 0.7908 0.0033 0.0000 0.0000 0.0000 0.0000 0.6121 -0.0008 40. (1.94913) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0018 0.0000 0.0000 41. (1.97897) LP ( 1)Br 3 s( 62.54%)p 0.60( 37.46%) 0.7908 0.0033 0.0000 0.0000 0.0000 0.0000 -0.6121 0.0008 42. (1.94913) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0018 0.0000 0.0000 43. (1.98280) LP ( 1)Cl 4 s( 70.65%)p 0.42( 29.32%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0040 0.0001 0.2366 -0.0046 0.0002 0.4870 -0.0084 0.0000 0.0000 0.0000 -0.0106 0.0000 0.0000 0.0073 0.0075 44. (1.93051) LP ( 2)Cl 4 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0351 0.0005 0.0000 0.8734 0.0096 0.0000 -0.4848 -0.0051 0.0000 0.0000 0.0000 -0.0138 0.0000 0.0000 -0.0247 0.0003 45. (1.92402) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0126 0.0000 -0.0140 -0.0248 0.0000 0.0000 46. (1.98280) LP ( 1)Cl 5 s( 70.65%)p 0.42( 29.32%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0040 0.0001 0.2366 -0.0046 -0.0002 -0.4870 0.0084 0.0000 0.0000 0.0000 0.0106 0.0000 0.0000 0.0073 0.0075 47. (1.93051) LP ( 2)Cl 5 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0351 0.0005 0.0000 0.8734 0.0096 0.0000 0.4848 0.0051 0.0000 0.0000 0.0000 0.0138 0.0000 0.0000 -0.0247 0.0003 48. (1.92402) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0126 0.0000 -0.0140 0.0248 0.0000 0.0000 49. (1.98280) LP ( 1)Cl 6 s( 70.65%)p 0.42( 29.32%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0040 -0.0001 -0.2366 0.0046 -0.0002 -0.4870 0.0084 0.0000 0.0000 0.0000 -0.0106 0.0000 0.0000 0.0073 0.0075 50. (1.93051) LP ( 2)Cl 6 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0351 0.0005 0.0000 -0.8734 -0.0096 0.0000 0.4848 0.0051 0.0000 0.0000 0.0000 -0.0138 0.0000 0.0000 -0.0247 0.0003 51. (1.92402) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0126 0.0000 0.0140 0.0248 0.0000 0.0000 52. (1.98280) LP ( 1)Cl 8 s( 70.65%)p 0.42( 29.32%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0040 -0.0001 -0.2366 0.0046 0.0002 0.4870 -0.0084 0.0000 0.0000 0.0000 0.0106 0.0000 0.0000 0.0073 0.0075 53. (1.93051) LP ( 2)Cl 8 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0351 0.0005 0.0000 -0.8734 -0.0096 0.0000 -0.4848 -0.0051 0.0000 0.0000 0.0000 0.0138 0.0000 0.0000 -0.0247 0.0003 54. (1.92402) LP ( 3)Cl 8 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0126 0.0000 0.0140 -0.0248 0.0000 0.0000 55. (0.02351) RY*( 1)Al 1 s( 0.35%)p42.21( 14.93%)d99.99( 84.71%) 0.0000 0.0000 0.0347 0.0483 0.0000 -0.1985 0.3315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8678 0.3067 56. (0.02118) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.67%)d 4.08( 80.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2126 0.3893 0.0000 0.8962 0.0000 0.0000 0.0000 57. (0.01920) RY*( 3)Al 1 s( 0.00%)p 1.00( 32.29%)d 2.10( 67.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1731 -0.5412 0.0000 0.0000 0.0000 0.8229 0.0000 0.0000 0.0000 0.0000 58. (0.00952) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 59. (0.00410) RY*( 5)Al 1 s( 5.13%)p 8.08( 41.44%)d10.42( 53.43%) 0.0000 0.0000 0.0186 0.2257 0.0000 -0.0212 0.6434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4636 0.5651 60. (0.00410) RY*( 6)Al 1 s( 0.00%)p 1.00( 70.54%)d 0.42( 29.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0426 0.8388 0.0000 0.0000 0.0000 0.5427 0.0000 0.0000 0.0000 0.0000 61. (0.00324) RY*( 7)Al 1 s( 0.00%)p 1.00( 84.57%)d 0.18( 15.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0276 0.9192 0.0000 -0.3927 0.0000 0.0000 0.0000 62. (0.00204) RY*( 8)Al 1 s( 1.18%)p39.86( 47.07%)d43.81( 51.75%) 0.0000 0.0000 0.0108 0.1081 0.0000 -0.0664 -0.6829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0149 0.7192 63. (0.00101) RY*( 9)Al 1 s( 93.33%)p 0.01( 0.89%)d 0.06( 5.78%) 0.0000 0.0000 -0.0102 0.9660 0.0000 -0.0215 -0.0919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0592 -0.2331 64. (0.00026) RY*( 1)Br 2 s( 35.88%)p 1.79( 64.12%) -0.0046 0.5990 0.0000 0.0000 0.0000 0.0000 0.0016 -0.8008 65. (0.00013) RY*( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0018 1.0000 0.0000 0.0000 66. (0.00008) RY*( 3)Br 2 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4)Br 2 s( 64.12%)p 0.56( 35.88%) 68. (0.00026) RY*( 1)Br 3 s( 35.88%)p 1.79( 64.12%) -0.0046 0.5990 0.0000 0.0000 0.0000 0.0000 -0.0016 0.8008 69. (0.00013) RY*( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0018 1.0000 0.0000 0.0000 70. (0.00008) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4)Br 3 s( 64.12%)p 0.56( 35.88%) 72. (0.00044) RY*( 1)Cl 4 s( 68.05%)p 0.33( 22.38%)d 0.14( 9.57%) 0.0000 0.0000 -0.0015 0.8249 0.0000 0.0086 -0.3330 0.0000 0.0032 -0.3358 0.0000 0.0000 0.0000 0.3068 0.0000 0.0000 0.0230 -0.0331 73. (0.00015) RY*( 2)Cl 4 s( 1.03%)p67.32( 69.24%)d28.90( 29.73%) 0.0000 0.0000 -0.0016 0.1014 0.0000 0.0094 0.8033 0.0000 0.0038 -0.2167 0.0000 0.0000 0.0000 0.3272 0.0000 0.0000 0.4358 -0.0185 74. (0.00015) RY*( 3)Cl 4 s( 0.00%)p 1.00( 89.77%)d 0.11( 10.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9473 0.0000 -0.3019 -0.1054 0.0000 0.0000 75. (0.00012) RY*( 4)Cl 4 s( 0.10%)p99.99( 42.52%)d99.99( 57.38%) 0.0000 0.0000 0.0001 0.0313 0.0000 -0.0244 0.3303 0.0000 0.0114 -0.5616 0.0000 0.0000 0.0000 -0.3078 0.0000 0.0000 -0.6712 -0.1689 76. (0.00009) RY*( 5)Cl 4 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 77. (0.00005) RY*( 6)Cl 4 s( 2.05%)p18.03( 36.87%)d29.86( 61.08%) 78. (0.00001) RY*( 7)Cl 4 s( 0.00%)p 1.00( 1.26%)d78.52( 98.74%) 79. (0.00001) RY*( 8)Cl 4 s( 27.63%)p 0.87( 23.94%)d 1.75( 48.43%) 80. (0.00001) RY*( 9)Cl 4 s( 1.17%)p 4.62( 5.39%)d80.12( 93.44%) 81. (0.00044) RY*( 1)Cl 5 s( 68.05%)p 0.33( 22.38%)d 0.14( 9.57%) 0.0000 0.0000 -0.0015 0.8249 0.0000 0.0086 -0.3330 0.0000 -0.0032 0.3358 0.0000 0.0000 0.0000 -0.3068 0.0000 0.0000 0.0230 -0.0331 82. (0.00015) RY*( 2)Cl 5 s( 1.03%)p67.32( 69.24%)d28.90( 29.73%) 0.0000 0.0000 -0.0016 0.1014 0.0000 0.0094 0.8033 0.0000 -0.0038 0.2167 0.0000 0.0000 0.0000 -0.3272 0.0000 0.0000 0.4358 -0.0185 83. (0.00015) RY*( 3)Cl 5 s( 0.00%)p 1.00( 89.77%)d 0.11( 10.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9473 0.0000 -0.3019 0.1054 0.0000 0.0000 84. (0.00012) RY*( 4)Cl 5 s( 0.10%)p99.99( 42.52%)d99.99( 57.38%) 0.0000 0.0000 0.0001 0.0313 0.0000 -0.0244 0.3303 0.0000 -0.0114 0.5616 0.0000 0.0000 0.0000 0.3078 0.0000 0.0000 -0.6712 -0.1689 85. (0.00009) RY*( 5)Cl 5 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 86. (0.00005) RY*( 6)Cl 5 s( 2.05%)p18.03( 36.87%)d29.86( 61.08%) 87. (0.00001) RY*( 7)Cl 5 s( 0.00%)p 1.00( 1.26%)d78.52( 98.74%) 88. (0.00001) RY*( 8)Cl 5 s( 27.63%)p 0.87( 23.94%)d 1.75( 48.43%) 89. (0.00001) RY*( 9)Cl 5 s( 1.17%)p 4.62( 5.39%)d80.12( 93.44%) 90. (0.00044) RY*( 1)Cl 6 s( 68.05%)p 0.33( 22.38%)d 0.14( 9.57%) 0.0000 0.0000 -0.0015 0.8249 0.0000 -0.0086 0.3330 0.0000 -0.0032 0.3358 0.0000 0.0000 0.0000 0.3068 0.0000 0.0000 0.0230 -0.0331 91. (0.00015) RY*( 2)Cl 6 s( 1.03%)p67.32( 69.24%)d28.90( 29.73%) 0.0000 0.0000 -0.0016 0.1014 0.0000 -0.0094 -0.8033 0.0000 -0.0038 0.2167 0.0000 0.0000 0.0000 0.3272 0.0000 0.0000 0.4358 -0.0185 92. (0.00015) RY*( 3)Cl 6 s( 0.00%)p 1.00( 89.77%)d 0.11( 10.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9473 0.0000 0.3019 0.1054 0.0000 0.0000 93. (0.00012) RY*( 4)Cl 6 s( 0.10%)p99.99( 42.52%)d99.99( 57.38%) 0.0000 0.0000 0.0001 0.0313 0.0000 0.0244 -0.3303 0.0000 -0.0114 0.5616 0.0000 0.0000 0.0000 -0.3078 0.0000 0.0000 -0.6712 -0.1689 94. (0.00009) RY*( 5)Cl 6 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 95. (0.00005) RY*( 6)Cl 6 s( 2.05%)p18.03( 36.87%)d29.86( 61.08%) 96. (0.00001) RY*( 7)Cl 6 s( 0.00%)p 1.00( 1.26%)d78.52( 98.74%) 97. (0.00001) RY*( 8)Cl 6 s( 27.63%)p 0.87( 23.94%)d 1.75( 48.43%) 98. (0.00001) RY*( 9)Cl 6 s( 1.17%)p 4.62( 5.39%)d80.12( 93.44%) 99. (0.02351) RY*( 1)Al 7 s( 0.35%)p42.21( 14.93%)d99.99( 84.71%) 0.0000 0.0000 0.0347 0.0483 0.0000 0.1985 -0.3315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8678 0.3067 100. (0.02118) RY*( 2)Al 7 s( 0.00%)p 1.00( 19.67%)d 4.08( 80.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2126 -0.3893 0.0000 0.8962 0.0000 0.0000 0.0000 101. (0.01920) RY*( 3)Al 7 s( 0.00%)p 1.00( 32.29%)d 2.10( 67.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1731 0.5412 0.0000 0.0000 0.0000 0.8229 0.0000 0.0000 0.0000 0.0000 102. (0.00952) RY*( 4)Al 7 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 103. (0.00410) RY*( 5)Al 7 s( 5.13%)p 8.08( 41.44%)d10.42( 53.43%) 0.0000 0.0000 0.0186 0.2257 0.0000 0.0212 -0.6434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4636 0.5651 104. (0.00410) RY*( 6)Al 7 s( 0.00%)p 1.00( 70.54%)d 0.42( 29.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0426 0.8388 0.0000 0.0000 0.0000 -0.5427 0.0000 0.0000 0.0000 0.0000 105. (0.00324) RY*( 7)Al 7 s( 0.00%)p 1.00( 84.57%)d 0.18( 15.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0276 0.9192 0.0000 0.3927 0.0000 0.0000 0.0000 106. (0.00204) RY*( 8)Al 7 s( 1.18%)p39.86( 47.07%)d43.81( 51.75%) 0.0000 0.0000 0.0108 0.1081 0.0000 0.0664 0.6829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0149 0.7192 107. (0.00101) RY*( 9)Al 7 s( 93.33%)p 0.01( 0.89%)d 0.06( 5.78%) 0.0000 0.0000 -0.0102 0.9660 0.0000 0.0215 0.0919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0592 -0.2331 108. (0.00044) RY*( 1)Cl 8 s( 68.05%)p 0.33( 22.38%)d 0.14( 9.57%) 0.0000 0.0000 -0.0015 0.8249 0.0000 -0.0086 0.3330 0.0000 0.0032 -0.3358 0.0000 0.0000 0.0000 -0.3068 0.0000 0.0000 0.0230 -0.0331 109. (0.00015) RY*( 2)Cl 8 s( 1.03%)p67.32( 69.24%)d28.90( 29.73%) 0.0000 0.0000 -0.0016 0.1014 0.0000 -0.0094 -0.8033 0.0000 0.0038 -0.2167 0.0000 0.0000 0.0000 -0.3272 0.0000 0.0000 0.4358 -0.0185 110. (0.00015) RY*( 3)Cl 8 s( 0.00%)p 1.00( 89.77%)d 0.11( 10.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9473 0.0000 0.3019 -0.1054 0.0000 0.0000 111. (0.00012) RY*( 4)Cl 8 s( 0.10%)p99.99( 42.52%)d99.99( 57.38%) 0.0000 0.0000 0.0001 0.0313 0.0000 0.0244 -0.3303 0.0000 0.0114 -0.5616 0.0000 0.0000 0.0000 0.3078 0.0000 0.0000 -0.6712 -0.1689 112. (0.00009) RY*( 5)Cl 8 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 113. (0.00005) RY*( 6)Cl 8 s( 2.05%)p18.03( 36.87%)d29.86( 61.08%) 114. (0.00001) RY*( 7)Cl 8 s( 0.00%)p 1.00( 1.26%)d78.52( 98.74%) 115. (0.00001) RY*( 8)Cl 8 s( 27.63%)p 0.87( 23.94%)d 1.75( 48.43%) 116. (0.00001) RY*( 9)Cl 8 s( 1.17%)p 4.62( 5.39%)d80.12( 93.44%) 117. (0.13522) BD*( 1)Al 1 -Br 2 ( 85.60%) 0.9252*Al 1 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 0.0002 -0.5429 -0.0107 0.0000 0.0000 0.0000 -0.0002 -0.6907 -0.0416 0.0000 -0.1458 0.0000 -0.0828 -0.0516 ( 14.40%) -0.3794*Br 2 s( 18.73%)p 4.34( 81.27%) -0.4328 0.0028 0.7071 -0.0017 0.0000 0.0000 0.5592 0.0057 118. (0.13522) BD*( 1)Al 1 -Br 3 ( 85.60%) 0.9252*Al 1 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 0.0002 -0.5429 -0.0107 0.0000 0.0000 0.0000 0.0002 0.6907 0.0416 0.0000 0.1458 0.0000 -0.0828 -0.0516 ( 14.40%) -0.3794*Br 3 s( 18.73%)p 4.34( 81.27%) -0.4328 0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5592 -0.0057 119. (0.08077) BD*( 1)Al 1 -Cl 6 ( 82.79%) 0.9099*Al 1 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 -0.4277 -0.0240 0.0000 -0.6958 -0.0417 0.0000 0.0000 0.0000 0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 17.21%) -0.4148*Cl 6 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 0.4238 -0.0106 0.0000 0.7245 -0.0236 0.0000 0.0000 0.0000 0.0392 0.0000 0.0000 -0.0225 -0.0256 120. (0.08077) BD*( 1)Al 1 -Cl 8 ( 82.79%) 0.9099*Al 1 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 -0.4277 -0.0240 0.0000 0.6958 0.0417 0.0000 0.0000 0.0000 -0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 17.21%) -0.4148*Cl 8 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 0.4238 -0.0106 0.0000 -0.7245 0.0236 0.0000 0.0000 0.0000 -0.0392 0.0000 0.0000 -0.0225 -0.0256 121. (0.13522) BD*( 1)Br 2 -Al 7 ( 14.40%) 0.3794*Br 2 s( 18.73%)p 4.34( 81.27%) -0.4328 0.0028 -0.7071 0.0017 0.0000 0.0000 0.5592 0.0057 ( 85.60%) -0.9252*Al 7 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 -0.0002 0.5429 0.0107 0.0000 0.0000 0.0000 -0.0002 -0.6907 -0.0416 0.0000 0.1458 0.0000 -0.0828 -0.0516 122. (0.13522) BD*( 1)Br 3 -Al 7 ( 14.40%) 0.3794*Br 3 s( 18.73%)p 4.34( 81.27%) -0.4328 0.0028 -0.7071 0.0017 0.0000 0.0000 -0.5592 -0.0057 ( 85.60%) -0.9252*Al 7 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 -0.0002 0.5429 0.0107 0.0000 0.0000 0.0000 0.0002 0.6907 0.0416 0.0000 -0.1458 0.0000 -0.0828 -0.0516 123. (0.08077) BD*( 1)Cl 4 -Al 7 ( 17.21%) 0.4148*Cl 4 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 -0.4238 0.0106 0.0000 -0.7245 0.0236 0.0000 0.0000 0.0000 0.0392 0.0000 0.0000 -0.0225 -0.0256 ( 82.79%) -0.9099*Al 7 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.4277 0.0240 0.0000 0.6958 0.0417 0.0000 0.0000 0.0000 0.1190 0.0000 0.0000 -0.0851 -0.0697 124. (0.08077) BD*( 1)Cl 5 -Al 7 ( 17.21%) 0.4148*Cl 5 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 -0.5403 -0.0071 0.0000 0.4238 -0.0106 0.0000 -0.7245 0.0236 0.0000 0.0000 0.0000 0.0392 0.0000 0.0000 0.0225 0.0256 ( 82.79%) -0.9099*Al 7 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 -0.5514 0.0176 0.0000 -0.4277 -0.0240 0.0000 0.6958 0.0417 0.0000 0.0000 0.0000 0.1190 0.0000 0.0000 0.0851 0.0697 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 -Br 2 44.1 0.0 37.1 0.0 7.1 128.7 180.0 7.2 2. BD ( 1)Al 1 -Br 3 135.9 0.0 142.9 0.0 7.1 51.3 180.0 7.2 3. BD ( 1)Al 1 -Cl 6 90.0 240.9 90.0 238.5 2.4 90.0 59.5 1.4 4. BD ( 1)Al 1 -Cl 8 90.0 119.1 90.0 121.5 2.4 90.0 300.5 1.4 5. BD ( 1)Br 2 -Al 7 135.9 0.0 128.7 0.0 7.2 37.1 180.0 7.1 6. BD ( 1)Br 3 -Al 7 44.1 0.0 51.3 0.0 7.2 142.9 180.0 7.1 7. BD ( 1)Cl 4 -Al 7 90.0 240.9 90.0 239.5 1.4 90.0 58.5 2.4 8. BD ( 1)Cl 5 -Al 7 90.0 119.1 90.0 120.5 1.4 90.0 301.5 2.4 39. LP ( 1)Br 2 -- -- 0.0 0.0 -- -- -- -- 40. LP ( 2)Br 2 -- -- 90.0 90.0 -- -- -- -- 41. LP ( 1)Br 3 -- -- 180.0 0.0 -- -- -- -- 42. LP ( 2)Br 3 -- -- 90.0 90.0 -- -- -- -- 43. LP ( 1)Cl 4 -- -- 90.0 64.1 -- -- -- -- 44. LP ( 2)Cl 4 -- -- 90.0 331.0 -- -- -- -- 45. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 46. LP ( 1)Cl 5 -- -- 90.0 295.9 -- -- -- -- 47. LP ( 2)Cl 5 -- -- 90.0 29.0 -- -- -- -- 48. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 49. LP ( 1)Cl 6 -- -- 90.0 244.1 -- -- -- -- 50. LP ( 2)Cl 6 -- -- 90.0 151.0 -- -- -- -- 51. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 52. LP ( 1)Cl 8 -- -- 90.0 115.9 -- -- -- -- 53. LP ( 2)Cl 8 -- -- 90.0 209.0 -- -- -- -- 54. LP ( 3)Cl 8 -- -- 0.0 0.0 -- -- -- -- 117. BD*( 1)Al 1 -Br 2 44.1 0.0 37.1 0.0 7.1 128.7 180.0 7.2 118. BD*( 1)Al 1 -Br 3 135.9 0.0 142.9 0.0 7.1 51.3 180.0 7.2 121. BD*( 1)Br 2 -Al 7 135.9 0.0 128.7 0.0 7.2 37.1 180.0 7.1 122. BD*( 1)Br 3 -Al 7 44.1 0.0 51.3 0.0 7.2 142.9 180.0 7.1 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 -Br 2 /103. RY*( 5)Al 7 0.56 0.85 0.020 1. BD ( 1)Al 1 -Br 2 /118. BD*( 1)Al 1 -Br 3 3.08 0.54 0.037 1. BD ( 1)Al 1 -Br 2 /119. BD*( 1)Al 1 -Cl 6 1.84 0.64 0.031 1. BD ( 1)Al 1 -Br 2 /120. BD*( 1)Al 1 -Cl 8 1.84 0.64 0.031 1. BD ( 1)Al 1 -Br 2 /121. BD*( 1)Br 2 -Al 7 0.63 0.54 0.017 1. BD ( 1)Al 1 -Br 2 /122. BD*( 1)Br 3 -Al 7 2.10 0.54 0.031 1. BD ( 1)Al 1 -Br 2 /123. BD*( 1)Cl 4 -Al 7 0.52 0.64 0.016 1. BD ( 1)Al 1 -Br 2 /124. BD*( 1)Cl 5 -Al 7 0.52 0.64 0.016 2. BD ( 1)Al 1 -Br 3 /103. RY*( 5)Al 7 0.56 0.85 0.020 2. BD ( 1)Al 1 -Br 3 /117. BD*( 1)Al 1 -Br 2 3.08 0.54 0.037 2. BD ( 1)Al 1 -Br 3 /119. BD*( 1)Al 1 -Cl 6 1.84 0.64 0.031 2. BD ( 1)Al 1 -Br 3 /120. BD*( 1)Al 1 -Cl 8 1.84 0.64 0.031 2. BD ( 1)Al 1 -Br 3 /121. BD*( 1)Br 2 -Al 7 2.10 0.54 0.031 2. BD ( 1)Al 1 -Br 3 /122. BD*( 1)Br 3 -Al 7 0.63 0.54 0.017 2. BD ( 1)Al 1 -Br 3 /123. BD*( 1)Cl 4 -Al 7 0.52 0.64 0.016 2. BD ( 1)Al 1 -Br 3 /124. BD*( 1)Cl 5 -Al 7 0.52 0.64 0.016 3. BD ( 1)Al 1 -Cl 6 / 57. RY*( 3)Al 1 0.90 1.22 0.030 3. BD ( 1)Al 1 -Cl 6 /117. BD*( 1)Al 1 -Br 2 1.77 0.73 0.033 3. BD ( 1)Al 1 -Cl 6 /118. BD*( 1)Al 1 -Br 3 1.77 0.73 0.033 3. BD ( 1)Al 1 -Cl 6 /120. BD*( 1)Al 1 -Cl 8 0.85 0.83 0.024 4. BD ( 1)Al 1 -Cl 8 / 57. RY*( 3)Al 1 0.90 1.22 0.030 4. BD ( 1)Al 1 -Cl 8 /117. BD*( 1)Al 1 -Br 2 1.77 0.73 0.033 4. BD ( 1)Al 1 -Cl 8 /118. BD*( 1)Al 1 -Br 3 1.77 0.73 0.033 4. BD ( 1)Al 1 -Cl 8 /119. BD*( 1)Al 1 -Cl 6 0.85 0.83 0.024 5. BD ( 1)Br 2 -Al 7 / 59. RY*( 5)Al 1 0.56 0.85 0.020 5. BD ( 1)Br 2 -Al 7 /117. BD*( 1)Al 1 -Br 2 0.63 0.54 0.017 5. BD ( 1)Br 2 -Al 7 /118. BD*( 1)Al 1 -Br 3 2.10 0.54 0.031 5. BD ( 1)Br 2 -Al 7 /119. BD*( 1)Al 1 -Cl 6 0.52 0.64 0.016 5. BD ( 1)Br 2 -Al 7 /120. BD*( 1)Al 1 -Cl 8 0.52 0.64 0.016 5. BD ( 1)Br 2 -Al 7 /122. BD*( 1)Br 3 -Al 7 3.08 0.54 0.037 5. BD ( 1)Br 2 -Al 7 /123. BD*( 1)Cl 4 -Al 7 1.84 0.64 0.031 5. BD ( 1)Br 2 -Al 7 /124. BD*( 1)Cl 5 -Al 7 1.84 0.64 0.031 6. BD ( 1)Br 3 -Al 7 / 59. RY*( 5)Al 1 0.56 0.85 0.020 6. BD ( 1)Br 3 -Al 7 /117. BD*( 1)Al 1 -Br 2 2.10 0.54 0.031 6. BD ( 1)Br 3 -Al 7 /118. BD*( 1)Al 1 -Br 3 0.63 0.54 0.017 6. BD ( 1)Br 3 -Al 7 /119. BD*( 1)Al 1 -Cl 6 0.52 0.64 0.016 6. BD ( 1)Br 3 -Al 7 /120. BD*( 1)Al 1 -Cl 8 0.52 0.64 0.016 6. BD ( 1)Br 3 -Al 7 /121. BD*( 1)Br 2 -Al 7 3.08 0.54 0.037 6. BD ( 1)Br 3 -Al 7 /123. BD*( 1)Cl 4 -Al 7 1.84 0.64 0.031 6. BD ( 1)Br 3 -Al 7 /124. BD*( 1)Cl 5 -Al 7 1.84 0.64 0.031 7. BD ( 1)Cl 4 -Al 7 /101. RY*( 3)Al 7 0.90 1.22 0.030 7. BD ( 1)Cl 4 -Al 7 /121. BD*( 1)Br 2 -Al 7 1.77 0.73 0.033 7. BD ( 1)Cl 4 -Al 7 /122. BD*( 1)Br 3 -Al 7 1.77 0.73 0.033 7. BD ( 1)Cl 4 -Al 7 /124. BD*( 1)Cl 5 -Al 7 0.85 0.83 0.024 8. BD ( 1)Cl 5 -Al 7 /101. RY*( 3)Al 7 0.90 1.22 0.030 8. BD ( 1)Cl 5 -Al 7 /121. BD*( 1)Br 2 -Al 7 1.77 0.73 0.033 8. BD ( 1)Cl 5 -Al 7 /122. BD*( 1)Br 3 -Al 7 1.77 0.73 0.033 8. BD ( 1)Cl 5 -Al 7 /123. BD*( 1)Cl 4 -Al 7 0.85 0.83 0.024 10. CR ( 2)Al 1 /121. BD*( 1)Br 2 -Al 7 0.60 4.79 0.049 10. CR ( 2)Al 1 /122. BD*( 1)Br 3 -Al 7 0.60 4.79 0.049 15. CR ( 2)Cl 4 / 99. RY*( 1)Al 7 0.62 10.40 0.072 15. CR ( 2)Cl 4 /101. RY*( 3)Al 7 1.78 10.36 0.122 15. CR ( 2)Cl 4 /104. RY*( 6)Al 7 0.56 10.14 0.067 20. CR ( 2)Cl 5 / 99. RY*( 1)Al 7 0.62 10.40 0.072 20. CR ( 2)Cl 5 /101. RY*( 3)Al 7 1.78 10.36 0.122 20. CR ( 2)Cl 5 /104. RY*( 6)Al 7 0.56 10.14 0.067 25. CR ( 2)Cl 6 / 55. RY*( 1)Al 1 0.62 10.40 0.072 25. CR ( 2)Cl 6 / 57. RY*( 3)Al 1 1.78 10.36 0.122 25. CR ( 2)Cl 6 / 60. RY*( 6)Al 1 0.56 10.14 0.067 30. CR ( 2)Al 7 /117. BD*( 1)Al 1 -Br 2 0.60 4.79 0.049 30. CR ( 2)Al 7 /118. BD*( 1)Al 1 -Br 3 0.60 4.79 0.049 35. CR ( 2)Cl 8 / 55. RY*( 1)Al 1 0.62 10.40 0.072 35. CR ( 2)Cl 8 / 57. RY*( 3)Al 1 1.78 10.36 0.122 35. CR ( 2)Cl 8 / 60. RY*( 6)Al 1 0.56 10.14 0.067 39. LP ( 1)Br 2 / 56. RY*( 2)Al 1 1.31 1.10 0.034 39. LP ( 1)Br 2 / 64. RY*( 1)Br 2 0.93 8.96 0.082 39. LP ( 1)Br 2 / 67. RY*( 4)Br 2 0.94 11.90 0.095 39. LP ( 1)Br 2 /100. RY*( 2)Al 7 1.31 1.10 0.034 40. LP ( 2)Br 2 /119. BD*( 1)Al 1 -Cl 6 2.66 0.46 0.031 40. LP ( 2)Br 2 /120. BD*( 1)Al 1 -Cl 8 2.66 0.46 0.031 40. LP ( 2)Br 2 /123. BD*( 1)Cl 4 -Al 7 2.66 0.46 0.031 40. LP ( 2)Br 2 /124. BD*( 1)Cl 5 -Al 7 2.66 0.46 0.031 41. LP ( 1)Br 3 / 56. RY*( 2)Al 1 1.31 1.10 0.034 41. LP ( 1)Br 3 / 68. RY*( 1)Br 3 0.93 8.96 0.082 41. LP ( 1)Br 3 / 71. RY*( 4)Br 3 0.94 11.90 0.095 41. LP ( 1)Br 3 /100. RY*( 2)Al 7 1.31 1.10 0.034 42. LP ( 2)Br 3 /119. BD*( 1)Al 1 -Cl 6 2.66 0.46 0.031 42. LP ( 2)Br 3 /120. BD*( 1)Al 1 -Cl 8 2.66 0.46 0.031 42. LP ( 2)Br 3 /123. BD*( 1)Cl 4 -Al 7 2.66 0.46 0.031 42. LP ( 2)Br 3 /124. BD*( 1)Cl 5 -Al 7 2.66 0.46 0.031 43. LP ( 1)Cl 4 / 99. RY*( 1)Al 7 0.76 1.42 0.029 43. LP ( 1)Cl 4 /101. RY*( 3)Al 7 2.04 1.38 0.047 43. LP ( 1)Cl 4 /103. RY*( 5)Al 7 0.50 1.21 0.022 43. LP ( 1)Cl 4 /104. RY*( 6)Al 7 0.91 1.16 0.029 43. LP ( 1)Cl 4 /124. BD*( 1)Cl 5 -Al 7 1.10 0.99 0.030 44. LP ( 2)Cl 4 / 99. RY*( 1)Al 7 2.55 0.87 0.043 44. LP ( 2)Cl 4 /101. RY*( 3)Al 7 0.51 0.83 0.019 44. LP ( 2)Cl 4 /121. BD*( 1)Br 2 -Al 7 3.30 0.34 0.031 44. LP ( 2)Cl 4 /122. BD*( 1)Br 3 -Al 7 3.30 0.34 0.031 44. LP ( 2)Cl 4 /124. BD*( 1)Cl 5 -Al 7 6.26 0.45 0.047 45. LP ( 3)Cl 4 /100. RY*( 2)Al 7 1.92 0.84 0.036 45. LP ( 3)Cl 4 /102. RY*( 4)Al 7 2.02 0.79 0.036 45. LP ( 3)Cl 4 /121. BD*( 1)Br 2 -Al 7 6.71 0.34 0.044 45. LP ( 3)Cl 4 /122. BD*( 1)Br 3 -Al 7 6.71 0.34 0.044 46. LP ( 1)Cl 5 / 99. RY*( 1)Al 7 0.76 1.42 0.029 46. LP ( 1)Cl 5 /101. RY*( 3)Al 7 2.04 1.38 0.047 46. LP ( 1)Cl 5 /103. RY*( 5)Al 7 0.50 1.21 0.022 46. LP ( 1)Cl 5 /104. RY*( 6)Al 7 0.91 1.16 0.029 46. LP ( 1)Cl 5 /123. BD*( 1)Cl 4 -Al 7 1.10 0.99 0.030 47. LP ( 2)Cl 5 / 99. RY*( 1)Al 7 2.55 0.87 0.043 47. LP ( 2)Cl 5 /101. RY*( 3)Al 7 0.51 0.83 0.019 47. LP ( 2)Cl 5 /121. BD*( 1)Br 2 -Al 7 3.30 0.34 0.031 47. LP ( 2)Cl 5 /122. BD*( 1)Br 3 -Al 7 3.30 0.34 0.031 47. LP ( 2)Cl 5 /123. BD*( 1)Cl 4 -Al 7 6.26 0.45 0.047 48. LP ( 3)Cl 5 /100. RY*( 2)Al 7 1.92 0.84 0.036 48. LP ( 3)Cl 5 /102. RY*( 4)Al 7 2.02 0.79 0.036 48. LP ( 3)Cl 5 /121. BD*( 1)Br 2 -Al 7 6.71 0.34 0.044 48. LP ( 3)Cl 5 /122. BD*( 1)Br 3 -Al 7 6.71 0.34 0.044 49. LP ( 1)Cl 6 / 55. RY*( 1)Al 1 0.76 1.42 0.029 49. LP ( 1)Cl 6 / 57. RY*( 3)Al 1 2.04 1.38 0.047 49. LP ( 1)Cl 6 / 59. RY*( 5)Al 1 0.50 1.21 0.022 49. LP ( 1)Cl 6 / 60. RY*( 6)Al 1 0.91 1.16 0.029 49. LP ( 1)Cl 6 /120. BD*( 1)Al 1 -Cl 8 1.10 0.99 0.030 50. LP ( 2)Cl 6 / 55. RY*( 1)Al 1 2.55 0.87 0.043 50. LP ( 2)Cl 6 / 57. RY*( 3)Al 1 0.51 0.83 0.019 50. LP ( 2)Cl 6 /117. BD*( 1)Al 1 -Br 2 3.30 0.34 0.031 50. LP ( 2)Cl 6 /118. BD*( 1)Al 1 -Br 3 3.30 0.34 0.031 50. LP ( 2)Cl 6 /120. BD*( 1)Al 1 -Cl 8 6.26 0.45 0.047 51. LP ( 3)Cl 6 / 56. RY*( 2)Al 1 1.92 0.84 0.036 51. LP ( 3)Cl 6 / 58. RY*( 4)Al 1 2.02 0.79 0.036 51. LP ( 3)Cl 6 /117. BD*( 1)Al 1 -Br 2 6.71 0.34 0.044 51. LP ( 3)Cl 6 /118. BD*( 1)Al 1 -Br 3 6.71 0.34 0.044 52. LP ( 1)Cl 8 / 55. RY*( 1)Al 1 0.76 1.42 0.029 52. LP ( 1)Cl 8 / 57. RY*( 3)Al 1 2.04 1.38 0.047 52. LP ( 1)Cl 8 / 59. RY*( 5)Al 1 0.50 1.21 0.022 52. LP ( 1)Cl 8 / 60. RY*( 6)Al 1 0.91 1.16 0.029 52. LP ( 1)Cl 8 /119. BD*( 1)Al 1 -Cl 6 1.10 0.99 0.030 53. LP ( 2)Cl 8 / 55. RY*( 1)Al 1 2.55 0.87 0.043 53. LP ( 2)Cl 8 / 57. RY*( 3)Al 1 0.51 0.83 0.019 53. LP ( 2)Cl 8 /117. BD*( 1)Al 1 -Br 2 3.30 0.34 0.031 53. LP ( 2)Cl 8 /118. BD*( 1)Al 1 -Br 3 3.30 0.34 0.031 53. LP ( 2)Cl 8 /119. BD*( 1)Al 1 -Cl 6 6.26 0.45 0.047 54. LP ( 3)Cl 8 / 56. RY*( 2)Al 1 1.92 0.84 0.036 54. LP ( 3)Cl 8 / 58. RY*( 4)Al 1 2.02 0.79 0.036 54. LP ( 3)Cl 8 /117. BD*( 1)Al 1 -Br 2 6.71 0.34 0.044 54. LP ( 3)Cl 8 /118. BD*( 1)Al 1 -Br 3 6.71 0.34 0.044 117. BD*( 1)Al 1 -Br 2 / 56. RY*( 2)Al 1 0.87 0.50 0.066 117. BD*( 1)Al 1 -Br 2 / 64. RY*( 1)Br 2 0.89 8.36 0.295 117. BD*( 1)Al 1 -Br 2 / 67. RY*( 4)Br 2 0.72 11.30 0.310 117. BD*( 1)Al 1 -Br 2 /119. BD*( 1)Al 1 -Cl 6 1.88 0.10 0.038 117. BD*( 1)Al 1 -Br 2 /120. BD*( 1)Al 1 -Cl 8 1.88 0.10 0.038 118. BD*( 1)Al 1 -Br 3 / 56. RY*( 2)Al 1 0.87 0.50 0.066 118. BD*( 1)Al 1 -Br 3 / 68. RY*( 1)Br 3 0.89 8.36 0.295 118. BD*( 1)Al 1 -Br 3 / 71. RY*( 4)Br 3 0.72 11.30 0.310 118. BD*( 1)Al 1 -Br 3 /119. BD*( 1)Al 1 -Cl 6 1.88 0.10 0.038 118. BD*( 1)Al 1 -Br 3 /120. BD*( 1)Al 1 -Cl 8 1.88 0.10 0.038 121. BD*( 1)Br 2 -Al 7 / 64. RY*( 1)Br 2 0.89 8.36 0.295 121. BD*( 1)Br 2 -Al 7 / 67. RY*( 4)Br 2 0.72 11.30 0.310 121. BD*( 1)Br 2 -Al 7 /100. RY*( 2)Al 7 0.87 0.50 0.066 121. BD*( 1)Br 2 -Al 7 /123. BD*( 1)Cl 4 -Al 7 1.88 0.10 0.038 121. BD*( 1)Br 2 -Al 7 /124. BD*( 1)Cl 5 -Al 7 1.88 0.10 0.038 122. BD*( 1)Br 3 -Al 7 / 68. RY*( 1)Br 3 0.89 8.36 0.295 122. BD*( 1)Br 3 -Al 7 / 71. RY*( 4)Br 3 0.72 11.30 0.310 122. BD*( 1)Br 3 -Al 7 /100. RY*( 2)Al 7 0.87 0.50 0.066 122. BD*( 1)Br 3 -Al 7 /123. BD*( 1)Cl 4 -Al 7 1.88 0.10 0.038 122. BD*( 1)Br 3 -Al 7 /124. BD*( 1)Cl 5 -Al 7 1.88 0.10 0.038 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Br 2 1.96181 -0.53357 118(g),122(v),119(g),120(g) 121(g),103(v),123(v),124(v) 2. BD ( 1)Al 1 -Br 3 1.96181 -0.53357 117(g),121(v),119(g),120(g) 122(g),103(v),123(v),124(v) 3. BD ( 1)Al 1 -Cl 6 1.97621 -0.73017 117(g),118(g),57(g),120(g) 4. BD ( 1)Al 1 -Cl 8 1.97621 -0.73017 117(g),118(g),57(g),119(g) 5. BD ( 1)Br 2 -Al 7 1.96181 -0.53357 122(g),118(v),123(g),124(g) 117(g),59(v),119(v),120(v) 6. BD ( 1)Br 3 -Al 7 1.96181 -0.53357 121(g),117(v),123(g),124(g) 118(g),59(v),119(v),120(v) 7. BD ( 1)Cl 4 -Al 7 1.97621 -0.73017 121(g),122(g),101(g),124(g) 8. BD ( 1)Cl 5 -Al 7 1.97621 -0.73017 121(g),122(g),101(g),123(g) 9. CR ( 1)Al 1 2.00000 -55.58460 10. CR ( 2)Al 1 1.99962 -4.78862 121(v),122(v) 11. CR ( 3)Al 1 1.99994 -2.79875 12. CR ( 4)Al 1 1.99997 -2.79516 13. CR ( 5)Al 1 1.99993 -2.80049 14. CR ( 1)Cl 4 2.00000 -100.78224 15. CR ( 2)Cl 4 1.99977 -9.87113 101(v),99(v),104(v) 16. CR ( 3)Cl 4 1.99997 -7.22320 17. CR ( 4)Cl 4 1.99995 -7.22538 18. CR ( 5)Cl 4 1.99999 -7.22227 19. CR ( 1)Cl 5 2.00000 -100.78224 20. CR ( 2)Cl 5 1.99977 -9.87113 101(v),99(v),104(v) 21. CR ( 3)Cl 5 1.99997 -7.22320 22. CR ( 4)Cl 5 1.99995 -7.22538 23. CR ( 5)Cl 5 1.99999 -7.22227 24. CR ( 1)Cl 6 2.00000 -100.78224 25. CR ( 2)Cl 6 1.99977 -9.87113 57(v),55(v),60(v) 26. CR ( 3)Cl 6 1.99997 -7.22320 27. CR ( 4)Cl 6 1.99995 -7.22538 28. CR ( 5)Cl 6 1.99999 -7.22227 29. CR ( 1)Al 7 2.00000 -55.58460 30. CR ( 2)Al 7 1.99962 -4.78862 117(v),118(v) 31. CR ( 3)Al 7 1.99994 -2.79875 32. CR ( 4)Al 7 1.99997 -2.79516 33. CR ( 5)Al 7 1.99993 -2.80049 34. CR ( 1)Cl 8 2.00000 -100.78224 35. CR ( 2)Cl 8 1.99977 -9.87113 57(v),55(v),60(v) 36. CR ( 3)Cl 8 1.99997 -7.22320 37. CR ( 4)Cl 8 1.99995 -7.22538 38. CR ( 5)Cl 8 1.99999 -7.22227 39. LP ( 1)Br 2 1.97897 -0.60048 56(v),100(v),67(g),64(g) 40. LP ( 2)Br 2 1.94913 -0.35543 119(v),120(v),123(v),124(v) 41. LP ( 1)Br 3 1.97897 -0.60048 56(v),100(v),71(g),68(g) 42. LP ( 2)Br 3 1.94913 -0.35543 119(v),120(v),123(v),124(v) 43. LP ( 1)Cl 4 1.98280 -0.89003 101(v),124(v),104(v),99(v) 103(v) 44. LP ( 2)Cl 4 1.93051 -0.34251 124(v),121(v),122(v),99(v) 101(v) 45. LP ( 3)Cl 4 1.92402 -0.34271 121(v),122(v),102(v),100(v) 46. LP ( 1)Cl 5 1.98280 -0.89003 101(v),123(v),104(v),99(v) 103(v) 47. LP ( 2)Cl 5 1.93051 -0.34251 123(v),121(v),122(v),99(v) 101(v) 48. LP ( 3)Cl 5 1.92402 -0.34271 121(v),122(v),102(v),100(v) 49. LP ( 1)Cl 6 1.98280 -0.89003 57(v),120(v),60(v),55(v) 59(v) 50. LP ( 2)Cl 6 1.93051 -0.34251 120(v),117(v),118(v),55(v) 57(v) 51. LP ( 3)Cl 6 1.92402 -0.34271 117(v),118(v),58(v),56(v) 52. LP ( 1)Cl 8 1.98280 -0.89003 57(v),119(v),60(v),55(v) 59(v) 53. LP ( 2)Cl 8 1.93051 -0.34251 119(v),117(v),118(v),55(v) 57(v) 54. LP ( 3)Cl 8 1.92402 -0.34271 117(v),118(v),58(v),56(v) 55. RY*( 1)Al 1 0.02351 0.52745 56. RY*( 2)Al 1 0.02118 0.49670 57. RY*( 3)Al 1 0.01920 0.48800 58. RY*( 4)Al 1 0.00952 0.45206 59. RY*( 5)Al 1 0.00410 0.31754 60. RY*( 6)Al 1 0.00410 0.26753 61. RY*( 7)Al 1 0.00324 0.21688 62. RY*( 8)Al 1 0.00204 0.34921 63. RY*( 9)Al 1 0.00101 0.22489 64. RY*( 1)Br 2 0.00026 8.36230 65. RY*( 2)Br 2 0.00013 0.54972 66. RY*( 3)Br 2 0.00008 0.65757 67. RY*( 4)Br 2 0.00000 11.30270 68. RY*( 1)Br 3 0.00026 8.36230 69. RY*( 2)Br 3 0.00013 0.54972 70. RY*( 3)Br 3 0.00008 0.65757 71. RY*( 4)Br 3 0.00000 11.30270 72. RY*( 1)Cl 4 0.00044 0.82447 73. RY*( 2)Cl 4 0.00015 0.57989 74. RY*( 3)Cl 4 0.00015 0.56654 75. RY*( 4)Cl 4 0.00012 0.80645 76. RY*( 5)Cl 4 0.00009 0.80398 77. RY*( 6)Cl 4 0.00005 0.66005 78. RY*( 7)Cl 4 0.00001 0.85372 79. RY*( 8)Cl 4 0.00001 0.72477 80. RY*( 9)Cl 4 0.00001 0.83620 81. RY*( 1)Cl 5 0.00044 0.82447 82. RY*( 2)Cl 5 0.00015 0.57989 83. RY*( 3)Cl 5 0.00015 0.56654 84. RY*( 4)Cl 5 0.00012 0.80645 85. RY*( 5)Cl 5 0.00009 0.80398 86. RY*( 6)Cl 5 0.00005 0.66005 87. RY*( 7)Cl 5 0.00001 0.85372 88. RY*( 8)Cl 5 0.00001 0.72477 89. RY*( 9)Cl 5 0.00001 0.83620 90. RY*( 1)Cl 6 0.00044 0.82447 91. RY*( 2)Cl 6 0.00015 0.57989 92. RY*( 3)Cl 6 0.00015 0.56654 93. RY*( 4)Cl 6 0.00012 0.80645 94. RY*( 5)Cl 6 0.00009 0.80398 95. RY*( 6)Cl 6 0.00005 0.66005 96. RY*( 7)Cl 6 0.00001 0.85372 97. RY*( 8)Cl 6 0.00001 0.72477 98. RY*( 9)Cl 6 0.00001 0.83620 99. RY*( 1)Al 7 0.02351 0.52745 100. RY*( 2)Al 7 0.02118 0.49670 101. RY*( 3)Al 7 0.01920 0.48800 102. RY*( 4)Al 7 0.00952 0.45206 103. RY*( 5)Al 7 0.00410 0.31754 104. RY*( 6)Al 7 0.00410 0.26753 105. RY*( 7)Al 7 0.00324 0.21688 106. RY*( 8)Al 7 0.00204 0.34921 107. RY*( 9)Al 7 0.00101 0.22489 108. RY*( 1)Cl 8 0.00044 0.82447 109. RY*( 2)Cl 8 0.00015 0.57989 110. RY*( 3)Cl 8 0.00015 0.56654 111. RY*( 4)Cl 8 0.00012 0.80645 112. RY*( 5)Cl 8 0.00009 0.80398 113. RY*( 6)Cl 8 0.00005 0.66005 114. RY*( 7)Cl 8 0.00001 0.85372 115. RY*( 8)Cl 8 0.00001 0.72477 116. RY*( 9)Cl 8 0.00001 0.83620 117. BD*( 1)Al 1 -Br 2 0.13522 0.00157 118(g),122(v),121(g),119(g) 120(g),64(g),56(g),67(g) 118. BD*( 1)Al 1 -Br 3 0.13522 0.00157 121(v),117(g),122(g),119(g) 120(g),68(g),56(g),71(g) 119. BD*( 1)Al 1 -Cl 6 0.08077 0.10362 120. BD*( 1)Al 1 -Cl 8 0.08077 0.10362 121. BD*( 1)Br 2 -Al 7 0.13522 0.00157 118(v),122(g),117(g),123(g) 124(g),64(g),100(g),67(g) 122. BD*( 1)Br 3 -Al 7 0.13522 0.00157 121(g),117(v),118(g),123(g) 124(g),68(g),100(g),71(g) 123. BD*( 1)Cl 4 -Al 7 0.08077 0.10362 124. BD*( 1)Cl 5 -Al 7 0.08077 0.10362 ------------------------------- Total Lewis 162.95522 ( 99.3629%) Valence non-Lewis 0.86396 ( 0.5268%) Rydberg non-Lewis 0.18082 ( 0.1103%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.1263 -5.0805 -3.1863 -0.0005 0.0028 0.0044 Low frequencies --- 14.8606 63.2610 86.0512 Diagonal vibrational polarizability: 102.8327881 75.3150047 47.7432905 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 B2U AU B3G Frequencies -- 14.8606 63.2610 86.0508 Red. masses -- 41.0133 34.9689 47.7828 Frc consts -- 0.0053 0.0825 0.2085 IR Inten -- 0.3439 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 3 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 0.38 0.00 4 17 0.37 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 5 17 -0.37 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 6 17 0.37 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.42 7 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 17 -0.37 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 4 5 6 AG B1U B1G Frequencies -- 86.8716 107.5656 111.0710 Red. masses -- 36.1685 44.4394 32.7370 Frc consts -- 0.1608 0.3029 0.2380 IR Inten -- 0.0000 4.5736 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.20 0.00 0.00 0.00 0.00 0.14 0.00 0.37 0.00 2 35 0.00 0.00 -0.15 0.00 0.00 0.33 0.00 0.00 0.00 3 35 0.00 0.00 0.15 0.00 0.00 0.33 0.00 0.00 0.00 4 17 0.45 -0.13 0.00 0.00 0.00 -0.43 -0.39 -0.17 0.00 5 17 0.45 0.13 0.00 0.00 0.00 -0.43 0.39 -0.17 0.00 6 17 -0.45 0.13 0.00 0.00 0.00 -0.43 0.39 0.17 0.00 7 13 0.20 0.00 0.00 0.00 0.00 0.14 0.00 -0.37 0.00 8 17 -0.45 -0.13 0.00 0.00 0.00 -0.43 -0.39 0.17 0.00 7 8 9 B3U B2G B2U Frequencies -- 125.6676 134.8751 138.3507 Red. masses -- 40.8812 47.1406 39.3287 Frc consts -- 0.3804 0.5053 0.4435 IR Inten -- 8.1405 0.0000 7.0434 Atom AN X Y Z X Y Z X Y Z 1 13 0.14 0.00 0.00 0.00 0.00 0.30 0.00 -0.34 0.00 2 35 0.27 0.00 0.00 0.39 0.00 0.00 0.00 0.27 0.00 3 35 0.27 0.00 0.00 -0.39 0.00 0.00 0.00 0.27 0.00 4 17 -0.35 0.28 0.00 0.00 0.00 0.36 -0.36 -0.17 0.00 5 17 -0.35 -0.28 0.00 0.00 0.00 0.36 0.36 -0.17 0.00 6 17 -0.35 0.28 0.00 0.00 0.00 -0.36 -0.36 -0.17 0.00 7 13 0.14 0.00 0.00 0.00 0.00 -0.30 0.00 -0.34 0.00 8 17 -0.35 -0.28 0.00 0.00 0.00 -0.36 0.36 -0.17 0.00 10 11 12 AG B2G B3U Frequencies -- 162.6787 196.9033 241.0093 Red. masses -- 53.6465 30.8900 36.9972 Frc consts -- 0.8365 0.7056 1.2662 IR Inten -- 0.0000 0.0000 99.7771 Atom AN X Y Z X Y Z X Y Z 1 13 0.29 0.00 0.00 0.00 0.00 0.68 -0.47 0.00 0.00 2 35 0.00 0.00 0.48 -0.19 0.00 0.00 0.25 0.00 0.00 3 35 0.00 0.00 -0.48 0.19 0.00 0.00 0.25 0.00 0.00 4 17 0.15 -0.27 0.00 0.00 0.00 0.02 -0.10 -0.31 0.00 5 17 0.15 0.27 0.00 0.00 0.00 0.02 -0.10 0.31 0.00 6 17 -0.15 0.27 0.00 0.00 0.00 -0.02 -0.10 -0.31 0.00 7 13 -0.29 0.00 0.00 0.00 0.00 -0.68 -0.47 0.00 0.00 8 17 -0.15 -0.27 0.00 0.00 0.00 -0.02 -0.10 0.31 0.00 13 14 15 AG B1U B3U Frequencies -- 246.7478 341.3028 467.2407 Red. masses -- 36.5263 30.2300 30.5913 Frc consts -- 1.3103 2.0748 3.9349 IR Inten -- 0.0000 160.6156 346.6719 Atom AN X Y Z X Y Z X Y Z 1 13 -0.45 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 2 35 0.00 0.00 0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 3 35 0.00 0.00 -0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 4 17 0.11 0.34 0.00 0.00 0.00 -0.07 -0.17 -0.28 0.00 5 17 0.11 -0.34 0.00 0.00 0.00 -0.07 -0.17 0.28 0.00 6 17 -0.11 -0.34 0.00 0.00 0.00 -0.07 -0.17 -0.28 0.00 7 13 0.45 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 8 17 -0.11 0.34 0.00 0.00 0.00 -0.07 -0.17 0.28 0.00 16 17 18 AG B1G B2U Frequencies -- 493.9176 608.0944 616.3032 Red. masses -- 30.0653 29.1544 29.0950 Frc consts -- 4.3214 6.3518 6.5112 IR Inten -- 0.0000 0.0000 331.7958 Atom AN X Y Z X Y Z X Y Z 1 13 0.56 0.00 0.00 0.00 0.60 0.00 0.00 0.61 0.00 2 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 3 35 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 4 17 0.16 0.26 0.00 0.12 0.23 0.00 -0.12 -0.23 0.00 5 17 0.16 -0.26 0.00 -0.12 0.23 0.00 0.12 -0.23 0.00 6 17 -0.16 -0.26 0.00 -0.12 -0.23 0.00 -0.12 -0.23 0.00 7 13 -0.56 0.00 0.00 0.00 -0.60 0.00 0.00 0.61 0.00 8 17 -0.16 0.26 0.00 0.12 -0.23 0.00 0.12 -0.23 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 35 and mass 78.91834 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 13 and mass 26.98154 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 -- 3469.113866034.407016162.46328 X 1.00000 0.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02497 0.01435 0.01406 Rotational constants (GHZ): 0.52023 0.29908 0.29286 Zero-point vibrational energy 25377.4 (Joules/Mol) 6.06535 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.38 91.02 123.81 124.99 154.76 (Kelvin) 159.81 180.81 194.05 199.06 234.06 283.30 346.76 355.01 491.06 672.25 710.64 874.91 886.72 Zero-point correction= 0.009666 (Hartree/Particle) Thermal correction to Energy= 0.022526 Thermal correction to Enthalpy= 0.023470 Thermal correction to Gibbs Free Energy= -0.033535 Sum of electronic and zero-point Energies= -2352.396642 Sum of electronic and thermal Energies= -2352.383782 Sum of electronic and thermal Enthalpies= -2352.382838 Sum of electronic and thermal Free Energies= -2352.439843 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.135 36.951 119.977 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 30.468 Vibrational 12.358 30.989 46.043 Vibration 1 0.593 1.986 7.224 Vibration 2 0.597 1.972 4.353 Vibration 3 0.601 1.959 3.748 Vibration 4 0.601 1.958 3.729 Vibration 5 0.606 1.943 3.312 Vibration 6 0.607 1.940 3.250 Vibration 7 0.611 1.927 3.011 Vibration 8 0.613 1.919 2.875 Vibration 9 0.614 1.915 2.827 Vibration 10 0.623 1.888 2.518 Vibration 11 0.636 1.844 2.162 Vibration 12 0.658 1.778 1.795 Vibration 13 0.661 1.768 1.754 Vibration 14 0.721 1.593 1.206 Vibration 15 0.825 1.323 0.745 Vibration 16 0.850 1.264 0.674 Vibration 17 0.967 1.015 0.436 Vibration 18 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.265970D+16 15.424833 35.516990 Total V=0 0.742604D+20 19.870757 45.754110 Vib (Bot) 0.100943D+02 1.004075 2.311968 Vib (Bot) 1 0.139416D+02 1.144312 2.634877 Vib (Bot) 2 0.326303D+01 0.513621 1.182655 Vib (Bot) 3 0.239095D+01 0.378571 0.871692 Vib (Bot) 4 0.236804D+01 0.374389 0.862062 Vib (Bot) 5 0.190504D+01 0.279904 0.644502 Vib (Bot) 6 0.184355D+01 0.265655 0.611693 Vib (Bot) 7 0.162399D+01 0.210584 0.484888 Vib (Bot) 8 0.150963D+01 0.178871 0.411866 Vib (Bot) 9 0.147036D+01 0.167425 0.385509 Vib (Bot) 10 0.124170D+01 0.094016 0.216479 Vib (Bot) 11 0.101385D+01 0.005972 0.013751 Vib (Bot) 12 0.813207D+00 -0.089799 -0.206769 Vib (Bot) 13 0.792189D+00 -0.101171 -0.232955 Vib (Bot) 14 0.543599D+00 -0.264721 -0.609543 Vib (Bot) 15 0.361839D+00 -0.441485 -1.016557 Vib (Bot) 16 0.334546D+00 -0.475544 -1.094980 Vib (Bot) 17 0.243507D+00 -0.613488 -1.412609 Vib (Bot) 18 0.238212D+00 -0.623036 -1.434594 Vib (V=0) 0.281838D+06 5.450000 12.549088 Vib (V=0) 1 0.144506D+02 1.159885 2.670733 Vib (V=0) 2 0.380111D+01 0.579911 1.335294 Vib (V=0) 3 0.294267D+01 0.468742 1.079319 Vib (V=0) 4 0.292025D+01 0.465420 1.071669 Vib (V=0) 5 0.246956D+01 0.392620 0.904040 Vib (V=0) 6 0.241015D+01 0.382044 0.879689 Vib (V=0) 7 0.219922D+01 0.342269 0.788103 Vib (V=0) 8 0.209028D+01 0.320204 0.737298 Vib (V=0) 9 0.205305D+01 0.312400 0.719327 Vib (V=0) 10 0.183859D+01 0.264484 0.608997 Vib (V=0) 11 0.163044D+01 0.212304 0.488847 Vib (V=0) 12 0.145462D+01 0.162751 0.374747 Vib (V=0) 13 0.143678D+01 0.157391 0.362407 Vib (V=0) 14 0.123858D+01 0.092924 0.213965 Vib (V=0) 15 0.111719D+01 0.048128 0.110819 Vib (V=0) 16 0.110160D+01 0.042023 0.096763 Vib (V=0) 17 0.105614D+01 0.023723 0.054624 Vib (V=0) 18 0.105385D+01 0.022777 0.052446 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.101646D+07 6.007090 13.831836 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000002794 0.000000000 0.000000000 2 35 0.000000000 0.000000000 0.000024470 3 35 0.000000000 0.000000000 -0.000024470 4 17 -0.000006224 -0.000004237 0.000000000 5 17 -0.000006224 0.000004237 0.000000000 6 17 0.000006224 0.000004237 0.000000000 7 13 -0.000002794 0.000000000 0.000000000 8 17 0.000006224 -0.000004237 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024470 RMS 0.000007746 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 --- 0.00036 0.00530 0.01026 0.01522 0.01529 Eigenvalues --- 0.02030 0.02451 0.02861 0.03288 0.04715 Eigenvalues --- 0.06384 0.09880 0.11512 0.15672 0.25832 Eigenvalues --- 0.28454 0.41370 0.42346 Angle between quadratic step and forces= 49.04 degrees. ClnCor: largest displacement from symmetrization is 1.54D-10 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.34D-27 for atom 2. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.27620 0.00000 0.00000 0.00046 0.00046 -3.27574 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 3.37568 0.00002 0.00000 0.00047 0.00047 3.37616 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -3.37568 -0.00002 0.00000 -0.00047 -0.00047 -3.37616 X4 5.20167 -0.00001 0.00000 -0.00068 -0.00068 5.20099 Y4 3.45586 0.00000 0.00000 0.00009 0.00009 3.45595 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 5.20167 -0.00001 0.00000 -0.00068 -0.00068 5.20099 Y5 -3.45586 0.00000 0.00000 -0.00009 -0.00009 -3.45595 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -5.20167 0.00001 0.00000 0.00068 0.00068 -5.20099 Y6 -3.45586 0.00000 0.00000 -0.00009 -0.00009 -3.45595 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 3.27620 0.00000 0.00000 -0.00046 -0.00046 3.27574 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -5.20167 0.00001 0.00000 0.00068 0.00068 -5.20099 Y8 3.45586 0.00000 0.00000 0.00009 0.00009 3.45595 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000679 0.001800 YES RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-2.063652D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-108|Freq|RB3LYP|Gen|Al2Br2Cl4|CH1516|17-May -2018|0||# freq b3lyp/gen pop=nbo geom=connectivity gfinput pseudo=rea d||isma_opt||0,1|Al,-1.733691,0.,0.|Br,0.,0.,1.786334|Br,0.,0.,-1.7863 34|Cl,2.752607,1.828763,0.|Cl,2.752607,-1.828763,0.|Cl,-2.752607,-1.82 8763,0.|Al,1.733691,0.,0.|Cl,-2.752607,1.828763,0.||Version=EM64W-G09R evD.01|State=1-AG|HF=-2352.406308|RMSD=4.499e-009|RMSF=7.746e-006|Zero Point=0.0096657|Thermal=0.0225259|Dipole=0.,0.,0.|DipoleDeriv=2.263895 ,0.,0.,0.,1.8894323,0.,0.,0.,1.3911082,-1.0011706,0.,0.,0.,-0.2779766, 0.,0.,0.,-0.7369398,-1.0011706,0.,0.,0.,-0.2779766,0.,0.,0.,-0.7369398 ,-0.6313622,-0.2488296,0.,-0.3668994,-0.8057279,0.,0.,0.,-0.3270842,-0 .6313622,0.2488296,0.,0.3668994,-0.8057279,0.,0.,0.,-0.3270842,-0.6313 622,-0.2488296,0.,-0.3668994,-0.8057279,0.,0.,0.,-0.3270842,2.263895,0 .,0.,0.,1.8894323,0.,0.,0.,1.3911082,-0.6313622,0.2488296,0.,0.3668994 ,-0.8057279,0.,0.,0.,-0.3270842|Polar=125.3804671,0.,105.376904,0.,0., 90.4242762|PG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)]|NImag=0||0.1450 3593,0.,0.26255060,0.,0.,0.06599101,-0.02299374,0.,-0.00967348,0.05671 599,0.,-0.00764376,0.,0.,0.01365731,-0.01897754,0.,-0.03548993,0.,0.,0 .08441340,-0.02299374,0.,0.00967348,0.00650402,0.,0.,0.05671599,0.,-0. 00764376,0.,0.,0.00297629,0.,0.,0.01365731,0.01897754,0.,-0.03548993,0 .,0.,-0.01645451,0.,0.,0.08441340,0.00274441,0.00000038,0.,-0.00430813 ,-0.00372902,0.00224726,-0.00430813,-0.00372902,-0.00224726,0.04932876 ,0.00222047,-0.00136240,0.,-0.00349443,-0.00033652,0.00068205,-0.00349 443,-0.00033652,-0.00068205,0.06940823,0.13377720,0.,0.,-0.00463942,0. 00510938,0.00261035,0.00075524,-0.00510938,-0.00261035,0.00075524,0.,0 .,0.00793635,0.00274441,-0.00000038,0.,-0.00430813,0.00372902,0.002247 26,-0.00430813,0.00372902,-0.00224726,0.00240190,-0.00213197,0.,0.0493 2876,-0.00222047,-0.00136240,0.,0.00349443,-0.00033652,-0.00068205,0.0 0349443,-0.00033652,0.00068205,0.00213197,-0.00771034,0.,-0.06940823,0 .13377720,0.,0.,-0.00463942,0.00510938,-0.00261035,0.00075524,-0.00510 938,0.00261035,0.00075524,0.,0.,0.00277258,0.,0.,0.00793635,-0.0445275 7,-0.06407974,0.,-0.00430813,-0.00372902,-0.00224726,-0.00430813,-0.00 372902,0.00224726,-0.00064759,-0.00056384,0.,-0.00068364,0.00056104,0. ,0.04932876,-0.06138297,-0.12487395,0.,-0.00349443,-0.00033652,-0.0006 8205,-0.00349443,-0.00033652,0.00068205,-0.00056384,-0.00014628,0.,-0. 00056104,0.00098881,0.,0.06940823,0.13377720,0.,0.,-0.00896578,-0.0051 0938,-0.00261035,0.00075524,0.00510938,0.00261035,0.00075524,0.,0.,0.0 0075899,0.,0.,0.00062679,0.,0.,0.00793635,-0.01548213,0.,0.,-0.0229937 4,0.,0.01897754,-0.02299374,0.,-0.01897754,-0.04452757,-0.06138297,0., -0.04452757,0.06138297,0.,0.00274441,0.00222047,0.,0.14503593,0.,0.005 20961,0.,0.,-0.00764376,0.,0.,-0.00764376,0.,-0.06407974,-0.12487395,0 .,0.06407974,-0.12487395,0.,0.00000038,-0.00136240,0.,0.,0.26255060,0. ,0.,0.03219925,0.00967348,0.,-0.03548993,-0.00967348,0.,-0.03548993,0. ,0.,-0.00896578,0.,0.,-0.00896578,0.,0.,-0.00463942,0.,0.,0.06599101,- 0.04452757,0.06407974,0.,-0.00430813,0.00372902,-0.00224726,-0.0043081 3,0.00372902,0.00224726,-0.00068364,-0.00056104,0.,-0.00064759,0.00056 384,0.,0.00240190,-0.00213197,0.,0.00274441,-0.00000038,0.,0.04932876, 0.06138297,-0.12487395,0.,0.00349443,-0.00033652,0.00068205,0.00349443 ,-0.00033652,-0.00068205,0.00056104,0.00098881,0.,0.00056384,-0.000146 28,0.,0.00213197,-0.00771034,0.,-0.00222047,-0.00136240,0.,-0.06940823 ,0.13377720,0.,0.,-0.00896578,-0.00510938,0.00261035,0.00075524,0.0051 0938,-0.00261035,0.00075524,0.,0.,0.00062679,0.,0.,0.00075899,0.,0.,0. 00277258,0.,0.,-0.00463942,0.,0.,0.00793635||-0.00000279,0.,0.,0.,0.,- 0.00002447,0.,0.,0.00002447,0.00000622,0.00000424,0.,0.00000622,-0.000 00424,0.,-0.00000622,-0.00000424,0.,0.00000279,0.,0.,-0.00000622,0.000 00424,0.|||@ A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 17 15:33:02 2018.