Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9960. 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 16-May-2019 ****************************************** %chk=H:\Year 2\Inorganic Comp\BR_BRIDGING_freq1_AV4217.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=read --------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- br bridging freq ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.73344 0. 0. Al 1.73344 0. 0. Br 0. 0. 1.78662 Br 0. 0. -1.78662 Cl -2.75256 1.82858 0. Cl -2.75256 -1.82858 0. Cl 2.75256 1.82858 0. Cl 2.75256 -1.82858 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 -1.733437 0.000000 0.000000 2 13 0 1.733437 0.000000 0.000000 3 35 0 0.000000 0.000000 1.786621 4 35 0 0.000000 0.000000 -1.786621 5 17 0 -2.752556 1.828578 0.000000 6 17 0 -2.752556 -1.828578 0.000000 7 17 0 2.752556 1.828578 0.000000 8 17 0 2.752556 -1.828578 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466874 0.000000 3 Br 2.489341 2.489341 0.000000 4 Br 2.489341 2.489341 3.573242 0.000000 5 Cl 2.093395 4.844361 3.756631 3.756631 0.000000 6 Cl 2.093395 4.844361 3.756631 3.756631 3.657156 7 Cl 4.844361 2.093395 3.756631 3.756631 5.505112 8 Cl 4.844361 2.093395 3.756631 3.756631 6.609164 6 7 8 6 Cl 0.000000 7 Cl 6.609164 0.000000 8 Cl 5.505112 3.657156 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 -1.733437 0.000000 0.000000 2 13 0 1.733437 0.000000 0.000000 3 35 0 0.000000 0.000000 1.786621 4 35 0 0.000000 0.000000 -1.786621 5 17 0 -2.752556 1.828578 0.000000 6 17 0 -2.752556 -1.828578 0.000000 7 17 0 2.752556 1.828578 0.000000 8 17 0 2.752556 -1.828578 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201952 0.2991073 0.2928476 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 4 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 17 No pseudopotential on this center. 6 17 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 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 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 750.0329801296 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= 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= 7.79D-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=33987380. 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= 1.08D+01 8.53D-01. 12 vectors produced by pass 2 Test12= 3.15D-14 8.33D-09 XBig12= 3.32D-01 1.71D-01. 12 vectors produced by pass 3 Test12= 3.15D-14 8.33D-09 XBig12= 2.61D-02 3.27D-02. 12 vectors produced by pass 4 Test12= 3.15D-14 8.33D-09 XBig12= 2.76D-04 4.81D-03. 12 vectors produced by pass 5 Test12= 3.15D-14 8.33D-09 XBig12= 3.65D-06 4.56D-04. 11 vectors produced by pass 6 Test12= 3.15D-14 8.33D-09 XBig12= 1.19D-08 2.01D-05. 4 vectors produced by pass 7 Test12= 3.15D-14 8.33D-09 XBig12= 4.02D-11 1.29D-06. 3 vectors produced by pass 8 Test12= 3.15D-14 8.33D-09 XBig12= 1.01D-13 6.79D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 90 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 -- -101.53735-101.53734-101.53733-101.53733 -56.15905 Alpha occ. eigenvalues -- -56.15905 -9.47114 -9.47112 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23077 -7.23077 -7.23075 -7.23075 -7.22606 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22603 -7.22587 -7.22586 Alpha occ. eigenvalues -- -7.22585 -7.22585 -4.24814 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80224 -2.80142 -2.80142 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85444 -0.84202 -0.83147 -0.83134 -0.83026 Alpha occ. eigenvalues -- -0.82361 -0.49395 -0.48452 -0.43059 -0.42576 Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40317 -0.38053 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35835 -0.35662 -0.35472 -0.34942 Alpha occ. eigenvalues -- -0.34691 -0.34238 -0.33789 -0.33500 Alpha virt. eigenvalues -- -0.06866 -0.06247 -0.03017 0.01478 0.01667 Alpha virt. eigenvalues -- 0.02759 0.02918 0.04713 0.08945 0.11972 Alpha virt. eigenvalues -- 0.13536 0.14950 0.16251 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21437 0.32016 0.32839 0.32972 0.33800 Alpha virt. eigenvalues -- 0.34031 0.34116 0.34781 0.41246 0.43197 Alpha virt. eigenvalues -- 0.43428 0.43575 0.45081 0.45511 0.46129 Alpha virt. eigenvalues -- 0.48470 0.50123 0.50685 0.53934 0.55140 Alpha virt. eigenvalues -- 0.55990 0.57299 0.59705 0.60596 0.61077 Alpha virt. eigenvalues -- 0.61901 0.62570 0.62889 0.64005 0.67433 Alpha virt. eigenvalues -- 0.68129 0.68427 0.79573 0.84946 0.85003 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85404 0.85561 Alpha virt. eigenvalues -- 0.86536 0.89331 0.90275 0.91718 0.92678 Alpha virt. eigenvalues -- 0.94963 0.95381 0.98991 1.01990 1.20466 Alpha virt. eigenvalues -- 1.21260 1.27175 1.27704 19.05618 19.81297 Molecular Orbital Coefficients: 1 2 3 4 5 (B1G)--O (B3U)--O (AG)--O (B2U)--O (AG)--O Eigenvalues -- -101.53735-101.53734-101.53733-101.53733 -56.15905 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 0.70514 2 2S 0.00000 0.00005 -0.00003 0.00000 0.00774 3 2PX 0.00000 0.00001 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0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ -0.00015 0.00000 0.00000 0.00000 0.00000 116 4S 0.00000 0.00000 0.00000 0.00000 -0.00001 117 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4PY 0.00000 0.00000 0.00000 0.00000 0.00001 119 4PZ -0.00121 0.00000 0.00000 0.00000 0.00000 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 5D-2 0.00169 107 8 Cl 1S 0.00000 2.16356 108 2S 0.00000 -0.16755 2.40730 109 2PX 0.00000 0.00000 0.00000 2.11294 110 2PY 0.00000 0.00000 0.00000 0.00000 2.10139 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00105 -0.16614 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 -0.10504 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 -0.09465 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4S 0.00000 0.00271 -0.07785 0.00000 0.00000 117 4PX 0.00000 0.00000 0.00000 -0.01454 0.00000 118 4PY 0.00000 0.00000 0.00000 0.00000 -0.01131 119 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2PZ 2.11794 112 3S 0.00000 1.15327 113 3PX 0.00000 0.00000 0.97412 114 3PY 0.00000 0.00000 0.00000 0.88673 115 3PZ -0.10928 0.00000 0.00000 0.00000 1.00566 116 4S 0.00000 0.40529 0.00000 0.00000 0.00000 117 4PX 0.00000 0.00000 0.29200 0.00000 0.00000 118 4PY 0.00000 0.00000 0.00000 0.22314 0.00000 119 4PZ -0.01625 0.00000 0.00000 0.00000 0.33347 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4S 0.24137 117 4PX 0.00000 0.23120 118 4PY 0.00000 0.00000 0.15191 119 4PZ 0.00000 0.00000 0.00000 0.28572 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00062 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 5D+1 0.00032 122 5D-1 0.00000 0.00089 123 5D+2 0.00000 0.00000 0.00136 124 5D-2 0.00000 0.00000 0.00000 0.00169 Gross orbital populations: 1 1 1 Al 1S 1.99970 2 2S 1.99563 3 2PX 1.98736 4 2PY 1.98852 5 2PZ 1.98723 6 3S 0.83023 7 3PX 0.42112 8 3PY 0.51067 9 3PZ 0.34425 10 4S -0.02759 11 4PX 0.05897 12 4PY 0.03882 13 4PZ 0.04674 14 5D 0 0.03805 15 5D+1 0.07202 16 5D-1 0.04863 17 5D+2 0.08347 18 5D-2 0.08571 19 2 Al 1S 1.99970 20 2S 1.99563 21 2PX 1.98736 22 2PY 1.98852 23 2PZ 1.98723 24 3S 0.83023 25 3PX 0.42112 26 3PY 0.51067 27 3PZ 0.34425 28 4S -0.02759 29 4PX 0.05897 30 4PY 0.03882 31 4PZ 0.04674 32 5D 0 0.03805 33 5D+1 0.07202 34 5D-1 0.04863 35 5D+2 0.08347 36 5D-2 0.08571 37 3 Br 1S 0.48298 38 2S 1.48987 39 3PX 0.88745 40 3PY 1.01215 41 3PZ 0.90872 42 4PX 0.69408 43 4PY 0.90881 44 4PZ 0.73986 45 4 Br 1S 0.48298 46 2S 1.48987 47 3PX 0.88745 48 3PY 1.01215 49 3PZ 0.90872 50 4PX 0.69408 51 4PY 0.90881 52 4PZ 0.73986 53 5 Cl 1S 1.99965 54 2S 1.99703 55 2PX 1.99114 56 2PY 1.99035 57 2PZ 1.99164 58 3S 1.40971 59 3PX 1.22960 60 3PY 1.15310 61 3PZ 1.25935 62 4S 0.52433 63 4PX 0.55394 64 4PY 0.43501 65 4PZ 0.63696 66 5D 0 0.00176 67 5D+1 0.00062 68 5D-1 0.00159 69 5D+2 0.00298 70 5D-2 0.00451 71 6 Cl 1S 1.99965 72 2S 1.99703 73 2PX 1.99114 74 2PY 1.99035 75 2PZ 1.99164 76 3S 1.40971 77 3PX 1.22960 78 3PY 1.15310 79 3PZ 1.25935 80 4S 0.52433 81 4PX 0.55394 82 4PY 0.43501 83 4PZ 0.63696 84 5D 0 0.00176 85 5D+1 0.00062 86 5D-1 0.00159 87 5D+2 0.00298 88 5D-2 0.00451 89 7 Cl 1S 1.99965 90 2S 1.99703 91 2PX 1.99114 92 2PY 1.99035 93 2PZ 1.99164 94 3S 1.40971 95 3PX 1.22960 96 3PY 1.15310 97 3PZ 1.25935 98 4S 0.52433 99 4PX 0.55394 100 4PY 0.43501 101 4PZ 0.63696 102 5D 0 0.00176 103 5D+1 0.00062 104 5D-1 0.00159 105 5D+2 0.00298 106 5D-2 0.00451 107 8 Cl 1S 1.99965 108 2S 1.99703 109 2PX 1.99114 110 2PY 1.99035 111 2PZ 1.99164 112 3S 1.40971 113 3PX 1.22960 114 3PY 1.15310 115 3PZ 1.25935 116 4S 0.52433 117 4PX 0.55394 118 4PY 0.43501 119 4PZ 0.63696 120 5D 0 0.00176 121 5D+1 0.00062 122 5D-1 0.00159 123 5D+2 0.00298 124 5D-2 0.00451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303533 -0.036930 0.213338 0.213338 0.412353 0.412353 2 Al -0.036930 11.303533 0.213338 0.213338 -0.004221 -0.004221 3 Br 0.213338 0.213338 6.815813 -0.047321 -0.017812 -0.017812 4 Br 0.213338 0.213338 -0.047321 6.815813 -0.017812 -0.017812 5 Cl 0.412353 -0.004221 -0.017812 -0.017812 16.828041 -0.017324 6 Cl 0.412353 -0.004221 -0.017812 -0.017812 -0.017324 16.828041 7 Cl -0.004221 0.412353 -0.017812 -0.017812 0.000047 -0.000001 8 Cl -0.004221 0.412353 -0.017812 -0.017812 -0.000001 0.000047 7 8 1 Al -0.004221 -0.004221 2 Al 0.412353 0.412353 3 Br -0.017812 -0.017812 4 Br -0.017812 -0.017812 5 Cl 0.000047 -0.000001 6 Cl -0.000001 0.000047 7 Cl 16.828041 -0.017324 8 Cl -0.017324 16.828041 Mulliken charges: 1 1 Al 0.490458 2 Al 0.490458 3 Br -0.123917 4 Br -0.123917 5 Cl -0.183271 6 Cl -0.183271 7 Cl -0.183271 8 Cl -0.183271 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490458 2 Al 0.490458 3 Br -0.123917 4 Br -0.123917 5 Cl -0.183271 6 Cl -0.183271 7 Cl -0.183271 8 Cl -0.183271 APT charges: 1 1 Al 1.848098 2 Al 1.848098 3 Br -0.671984 4 Br -0.671984 5 Cl -0.588057 6 Cl -0.588057 7 Cl -0.588057 8 Cl -0.588057 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.848098 2 Al 1.848098 3 Br -0.671984 4 Br -0.671984 5 Cl -0.588057 6 Cl -0.588057 7 Cl -0.588057 8 Cl -0.588057 Electronic spatial extent (au): = 3338.7344 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= -115.7118 YY= -114.1661 ZZ= -104.1846 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3576 YY= -2.8119 ZZ= 7.1695 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= -2991.7743 YYYY= -1154.7419 ZZZZ= -708.5675 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -710.2086 XXZZ= -580.4011 YYZZ= -317.4282 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.500329801296D+02 E-N=-7.084741432525D+03 KE= 2.329846581283D+03 Symmetry AG KE= 6.165032464831D+02 Symmetry B1G KE= 4.348499425498D+02 Symmetry B2G KE= 6.651077936557D+01 Symmetry B3G KE= 4.698319320963D+01 Symmetry AU KE= 4.561559333895D+01 Symmetry B1U KE= 6.739543853085D+01 Symmetry B2U KE= 4.361653942915D+02 Symmetry B3U KE= 6.158229935139D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B1G)--O -101.537348 137.059457 2 (B3U)--O -101.537342 137.060153 3 (AG)--O -101.537333 137.061525 4 (B2U)--O -101.537331 137.061847 5 (AG)--O -56.159050 79.223570 6 (B3U)--O -56.159046 79.224091 7 (B1G)--O -9.471137 21.702455 8 (B3U)--O -9.471117 21.704657 9 (AG)--O -9.471090 21.708178 10 (B2U)--O -9.471089 21.708683 11 (B2U)--O -7.230770 20.533605 12 (B1G)--O -7.230767 20.533982 13 (B3U)--O -7.230749 20.536785 14 (AG)--O -7.230747 20.537087 15 (B2G)--O -7.226062 20.544116 16 (B1U)--O -7.226057 20.545023 17 (B3G)--O -7.226036 20.548590 18 (AU)--O -7.226032 20.549276 19 (B3U)--O -7.225874 20.541846 20 (AG)--O -7.225855 20.545285 21 (B2U)--O -7.225852 20.545766 22 (B1G)--O -7.225845 20.546882 23 (AG)--O -4.248142 10.837575 24 (B3U)--O -4.248138 10.838486 25 (B1U)--O -2.802245 9.814946 26 (B2G)--O -2.802244 9.815648 27 (B3U)--O -2.801417 9.807229 28 (AG)--O -2.801415 9.807353 29 (B1G)--O -2.799246 9.803326 30 (B2U)--O -2.799237 9.804500 31 (AG)--O -0.854440 1.559364 32 (B3U)--O -0.842018 2.989388 33 (B2U)--O -0.831470 3.117433 34 (B1G)--O -0.831344 3.119821 35 (AG)--O -0.830262 1.915573 36 (B1U)--O -0.823606 0.484330 37 (B3U)--O -0.493950 1.509540 38 (AG)--O -0.484516 1.326136 39 (B2G)--O -0.430590 0.845216 40 (AG)--O -0.425759 1.626582 41 (B2U)--O -0.418119 1.816196 42 (B1G)--O -0.405591 2.324990 43 (B3U)--O -0.403167 1.619489 44 (B1U)--O -0.380530 1.063903 45 (B3G)--O -0.370620 1.103805 46 (B2U)--O -0.369163 1.419078 47 (AG)--O -0.358353 2.103395 48 (B1U)--O -0.356621 1.789517 49 (B3U)--O -0.354718 2.079833 50 (AU)--O -0.349420 2.258521 51 (B2G)--O -0.346906 2.050409 52 (B1G)--O -0.342384 2.334057 53 (B3G)--O -0.337890 1.839202 54 (B2U)--O -0.334999 2.075588 55 (AG)--V -0.068661 1.795933 56 (B3U)--V -0.062471 2.029633 57 (B1U)--V -0.030173 1.267169 58 (B3U)--V 0.014777 1.223485 59 (AG)--V 0.016671 1.195484 60 (B2G)--V 0.027588 1.407397 61 (B2U)--V 0.029182 1.020282 62 (B1G)--V 0.047127 1.171182 63 (AG)--V 0.089449 1.057057 64 (B2G)--V 0.119720 0.917013 65 (B3U)--V 0.135359 1.420486 66 (B1U)--V 0.149503 1.063182 67 (B2U)--V 0.162507 1.587263 68 (AG)--V 0.179302 1.404853 69 (B1G)--V 0.181883 1.570713 70 (B3U)--V 0.214371 1.032438 71 (AG)--V 0.320159 1.371236 72 (B1G)--V 0.328388 1.617207 73 (B2U)--V 0.329721 1.722247 74 (AG)--V 0.338003 1.750270 75 (B3G)--V 0.340306 1.717872 76 (B3U)--V 0.341158 1.699394 77 (AU)--V 0.347809 1.665344 78 (B3U)--V 0.412463 1.499858 79 (B2G)--V 0.431972 1.395375 80 (B1U)--V 0.434275 1.593245 81 (B3G)--V 0.435748 1.823246 82 (AG)--V 0.450807 1.562317 83 (AU)--V 0.455109 2.429855 84 (B2U)--V 0.461293 2.318078 85 (B1G)--V 0.484701 2.624859 86 (AG)--V 0.501230 2.452910 87 (B1U)--V 0.506851 1.998288 88 (B3U)--V 0.539337 1.920062 89 (B2G)--V 0.551398 2.525200 90 (B3G)--V 0.559896 1.820062 91 (B2U)--V 0.572985 2.114117 92 (B3U)--V 0.597049 2.680418 93 (AG)--V 0.605956 2.532874 94 (B1G)--V 0.610768 2.891577 95 (B2U)--V 0.619008 3.329355 96 (B2G)--V 0.625700 1.476467 97 (B1U)--V 0.628887 1.895569 98 (B3U)--V 0.640054 2.655789 99 (B2U)--V 0.674325 2.084879 100 (AG)--V 0.681286 2.773428 101 (B1G)--V 0.684271 3.132420 102 (B3U)--V 0.795729 2.267952 103 (AU)--V 0.849461 2.625240 104 (B2U)--V 0.850026 2.628208 105 (B3G)--V 0.850792 2.622904 106 (B1G)--V 0.852199 2.628873 107 (B2G)--V 0.853030 2.627892 108 (B1U)--V 0.854043 2.627606 109 (AG)--V 0.855609 2.634172 110 (B3U)--V 0.865361 2.635092 111 (B2U)--V 0.893309 2.728892 112 (B1G)--V 0.902749 2.790301 113 (B1U)--V 0.917178 2.675262 114 (B2G)--V 0.926782 2.686251 115 (AU)--V 0.949633 2.646654 116 (B3G)--V 0.953812 2.639067 117 (AG)--V 0.989914 2.754100 118 (B3U)--V 1.019899 2.723116 119 (AG)--V 1.204660 3.084768 120 (B3U)--V 1.212601 3.096436 121 (B1G)--V 1.271750 3.219689 122 (B2U)--V 1.277037 3.210135 123 (B1U)--V 19.056182 4.371965 124 (AG)--V 19.812972 4.448633 Total kinetic energy from orbitals= 2.329846581283D+03 Exact polarizability: 125.379 0.000 105.363 0.000 0.000 90.441 Approx polarizability: 155.115 0.000 148.787 0.000 0.000 133.319 ******************************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: br bridging freq Storage needed: 46708 in NPA, 61958 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.58454 2 Al 1 S Cor( 2S) 1.99963 -4.78839 3 Al 1 S Val( 3S) 0.63825 -0.23637 4 Al 1 S Ryd( 4S) 0.00157 0.19028 5 Al 1 px Cor( 2p) 1.99994 -2.79873 6 Al 1 px Val( 3p) 0.33050 -0.04495 7 Al 1 px Ryd( 4p) 0.00487 0.21854 8 Al 1 py Cor( 2p) 1.99997 -2.79516 9 Al 1 py Val( 3p) 0.33161 -0.03526 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) 0.32326 -0.05251 13 Al 1 pz Ryd( 4p) 0.00532 0.18556 14 Al 1 dxy Ryd( 3d) 0.01346 0.63605 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 0.53624 18 Al 1 dz2 Ryd( 3d) 0.00524 0.51759 19 Al 2 S Cor( 1S) 2.00000 -55.58454 20 Al 2 S Cor( 2S) 1.99963 -4.78839 21 Al 2 S Val( 3S) 0.63825 -0.23637 22 Al 2 S Ryd( 4S) 0.00157 0.19028 23 Al 2 px Cor( 2p) 1.99994 -2.79873 24 Al 2 px Val( 3p) 0.33050 -0.04495 25 Al 2 px Ryd( 4p) 0.00487 0.21854 26 Al 2 py Cor( 2p) 1.99997 -2.79516 27 Al 2 py Val( 3p) 0.33161 -0.03526 28 Al 2 py Ryd( 4p) 0.00782 0.17622 29 Al 2 pz Cor( 2p) 1.99994 -2.80050 30 Al 2 pz Val( 3p) 0.32326 -0.05251 31 Al 2 pz Ryd( 4p) 0.00532 0.18556 32 Al 2 dxy Ryd( 3d) 0.01346 0.63605 33 Al 2 dxz Ryd( 3d) 0.01189 0.54361 34 Al 2 dyz Ryd( 3d) 0.00952 0.45206 35 Al 2 dx2y2 Ryd( 3d) 0.01492 0.53624 36 Al 2 dz2 Ryd( 3d) 0.00524 0.51759 37 Br 3 S Val( 4S) 1.86914 -0.75354 38 Br 3 S Ryd( 5S) 0.00016 19.06334 39 Br 3 px Val( 4p) 1.71280 -0.36804 40 Br 3 px Ryd( 5p) 0.00009 0.65746 41 Br 3 py Val( 4p) 1.94912 -0.35544 42 Br 3 py Ryd( 5p) 0.00014 0.54969 43 Br 3 pz Val( 4p) 1.79453 -0.37435 44 Br 3 pz Ryd( 5p) 0.00024 0.60002 45 Br 4 S Val( 4S) 1.86914 -0.75354 46 Br 4 S Ryd( 5S) 0.00016 19.06334 47 Br 4 px Val( 4p) 1.71280 -0.36804 48 Br 4 px Ryd( 5p) 0.00009 0.65746 49 Br 4 py Val( 4p) 1.94912 -0.35544 50 Br 4 py Ryd( 5p) 0.00014 0.54969 51 Br 4 pz Val( 4p) 1.79453 -0.37435 52 Br 4 pz Ryd( 5p) 0.00024 0.60002 53 Cl 5 S Cor( 1S) 2.00000 -100.78222 54 Cl 5 S Cor( 2S) 1.99977 -9.87000 55 Cl 5 S Val( 3S) 1.88501 -1.10054 56 Cl 5 S Ryd( 4S) 0.00043 0.65667 57 Cl 5 px Cor( 2p) 1.99997 -7.22320 58 Cl 5 px Val( 3p) 1.88004 -0.34985 59 Cl 5 px Ryd( 4p) 0.00057 0.55113 60 Cl 5 py Cor( 2p) 1.99995 -7.22540 61 Cl 5 py Val( 3p) 1.79024 -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) 1.92215 -0.34248 65 Cl 5 pz Ryd( 4p) 0.00044 0.50601 66 Cl 5 dxy Ryd( 3d) 0.00320 0.94170 67 Cl 5 dxz Ryd( 3d) 0.00044 0.85418 68 Cl 5 dyz Ryd( 3d) 0.00122 0.86385 69 Cl 5 dx2y2 Ryd( 3d) 0.00222 0.89918 70 Cl 5 dz2 Ryd( 3d) 0.00121 0.89003 71 Cl 6 S Cor( 1S) 2.00000 -100.78222 72 Cl 6 S Cor( 2S) 1.99977 -9.87000 73 Cl 6 S Val( 3S) 1.88501 -1.10054 74 Cl 6 S Ryd( 4S) 0.00043 0.65667 75 Cl 6 px Cor( 2p) 1.99997 -7.22320 76 Cl 6 px Val( 3p) 1.88004 -0.34985 77 Cl 6 px Ryd( 4p) 0.00057 0.55113 78 Cl 6 py Cor( 2p) 1.99995 -7.22540 79 Cl 6 py Val( 3p) 1.79024 -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) 1.92215 -0.34248 83 Cl 6 pz Ryd( 4p) 0.00044 0.50601 84 Cl 6 dxy Ryd( 3d) 0.00320 0.94170 85 Cl 6 dxz Ryd( 3d) 0.00044 0.85418 86 Cl 6 dyz Ryd( 3d) 0.00122 0.86385 87 Cl 6 dx2y2 Ryd( 3d) 0.00222 0.89918 88 Cl 6 dz2 Ryd( 3d) 0.00121 0.89003 89 Cl 7 S Cor( 1S) 2.00000 -100.78222 90 Cl 7 S Cor( 2S) 1.99977 -9.87000 91 Cl 7 S Val( 3S) 1.88501 -1.10054 92 Cl 7 S Ryd( 4S) 0.00043 0.65667 93 Cl 7 px Cor( 2p) 1.99997 -7.22320 94 Cl 7 px Val( 3p) 1.88004 -0.34985 95 Cl 7 px Ryd( 4p) 0.00057 0.55113 96 Cl 7 py Cor( 2p) 1.99995 -7.22540 97 Cl 7 py Val( 3p) 1.79024 -0.36882 98 Cl 7 py Ryd( 4p) 0.00118 0.49526 99 Cl 7 pz Cor( 2p) 1.99999 -7.22227 100 Cl 7 pz Val( 3p) 1.92215 -0.34248 101 Cl 7 pz Ryd( 4p) 0.00044 0.50601 102 Cl 7 dxy Ryd( 3d) 0.00320 0.94170 103 Cl 7 dxz Ryd( 3d) 0.00044 0.85418 104 Cl 7 dyz Ryd( 3d) 0.00122 0.86385 105 Cl 7 dx2y2 Ryd( 3d) 0.00222 0.89918 106 Cl 7 dz2 Ryd( 3d) 0.00121 0.89003 107 Cl 8 S Cor( 1S) 2.00000 -100.78222 108 Cl 8 S Cor( 2S) 1.99977 -9.87000 109 Cl 8 S Val( 3S) 1.88501 -1.10054 110 Cl 8 S Ryd( 4S) 0.00043 0.65667 111 Cl 8 px Cor( 2p) 1.99997 -7.22320 112 Cl 8 px Val( 3p) 1.88004 -0.34985 113 Cl 8 px Ryd( 4p) 0.00057 0.55113 114 Cl 8 py Cor( 2p) 1.99995 -7.22540 115 Cl 8 py Val( 3p) 1.79024 -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) 1.92215 -0.34248 119 Cl 8 pz Ryd( 4p) 0.00044 0.50601 120 Cl 8 dxy Ryd( 3d) 0.00320 0.94170 121 Cl 8 dxz Ryd( 3d) 0.00044 0.85418 122 Cl 8 dyz Ryd( 3d) 0.00122 0.86385 123 Cl 8 dx2y2 Ryd( 3d) 0.00222 0.89918 124 Cl 8 dz2 Ryd( 3d) 0.00121 0.89003 [ 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 1.30231 9.99947 1.62361 0.07461 11.69769 Al 2 1.30231 9.99947 1.62361 0.07461 11.69769 Br 3 -0.32622 28.00000 7.32558 0.00063 35.32622 Br 4 -0.32622 28.00000 7.32558 0.00063 35.32622 Cl 5 -0.48805 9.99968 7.47745 0.01092 17.48805 Cl 6 -0.48805 9.99968 7.47745 0.01092 17.48805 Cl 7 -0.48805 9.99968 7.47745 0.01092 17.48805 Cl 8 -0.48805 9.99968 7.47745 0.01092 17.48805 ======================================================================= * Total * 0.00000 115.99767 47.80818 0.19415 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99767 ( 99.9961% of 60) Valence 47.80818 ( 99.6004% of 48) Natural Minimal Basis 163.80585 ( 99.8816% of 164) Natural Rydberg Basis 0.19415 ( 0.1184% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.64)3p( 0.99)3d( 0.06)4p( 0.02) Al 2 [core]3S( 0.64)3p( 0.99)3d( 0.06)4p( 0.02) Br 3 [core]4S( 1.87)4p( 5.46) Br 4 [core]4S( 1.87)4p( 5.46) Cl 5 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.59)3d( 0.01) 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) 1.90 162.95511 1.04489 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 46.95746 ( 97.828% of 48) ================== ============================ Total Lewis 162.95511 ( 99.363% of 164) ----------------------------------------------------- Valence non-Lewis 0.86404 ( 0.527% of 164) Rydberg non-Lewis 0.18085 ( 0.110% of 164) ================== ============================ Total non-Lewis 1.04489 ( 0.637% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96180) 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 -0.1457 0.0000 -0.0828 -0.0516 ( 85.60%) 0.9252*Br 3 s( 18.72%)p 4.34( 81.28%) -0.4327 0.0028 0.7071 -0.0017 0.0000 0.0000 0.5592 0.0057 2. (1.96180) BD ( 1)Al 1 -Br 4 ( 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 0.1457 0.0000 -0.0828 -0.0516 ( 85.60%) 0.9252*Br 4 s( 18.72%)p 4.34( 81.28%) -0.4327 0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5592 -0.0057 3. (1.97621) BD ( 1)Al 1 -Cl 5 ( 17.21%) 0.4148*Al 1 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 -0.4277 -0.0240 0.0000 0.6958 0.0416 0.0000 0.0000 0.0000 -0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 82.79%) 0.9099*Cl 5 s( 29.21%)p 2.41( 70.52%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.4240 -0.0106 0.0000 -0.7244 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 6 ( 17.21%) 0.4148*Al 1 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 -0.4277 -0.0240 0.0000 -0.6958 -0.0416 0.0000 0.0000 0.0000 0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 82.79%) 0.9099*Cl 6 s( 29.21%)p 2.41( 70.52%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.4240 -0.0106 0.0000 0.7244 -0.0236 0.0000 0.0000 0.0000 0.0392 0.0000 0.0000 -0.0225 -0.0256 5. (1.96180) BD ( 1)Al 2 -Br 3 ( 14.40%) 0.3794*Al 2 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 -0.1457 0.0000 0.0828 0.0516 ( 85.60%) 0.9252*Br 3 s( 18.72%)p 4.34( 81.28%) 0.4327 -0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5592 -0.0057 6. (1.96180) BD ( 1)Al 2 -Br 4 ( 14.40%) 0.3794*Al 2 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 0.1457 0.0000 0.0828 0.0516 ( 85.60%) 0.9252*Br 4 s( 18.72%)p 4.34( 81.28%) 0.4327 -0.0028 0.7071 -0.0017 0.0000 0.0000 0.5592 0.0057 7. (1.97621) BD ( 1)Al 2 -Cl 7 ( 17.21%) 0.4148*Al 2 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.4277 0.0240 0.0000 0.6958 0.0416 0.0000 0.0000 0.0000 0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 82.79%) 0.9099*Cl 7 s( 29.21%)p 2.41( 70.52%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 -0.4240 0.0106 0.0000 -0.7244 0.0236 0.0000 0.0000 0.0000 0.0392 0.0000 0.0000 -0.0225 -0.0256 8. (1.97621) BD ( 1)Al 2 -Cl 8 ( 17.21%) 0.4148*Al 2 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.4277 0.0240 0.0000 -0.6958 -0.0416 0.0000 0.0000 0.0000 -0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 82.79%) 0.9099*Cl 8 s( 29.21%)p 2.41( 70.52%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 -0.4240 0.0106 0.0000 0.7244 -0.0236 0.0000 0.0000 0.0000 -0.0392 0.0000 0.0000 -0.0225 -0.0256 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)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99962) CR ( 2)Al 2 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 16. (1.99994) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99997) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99993) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 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)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 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99997) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99995) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0001 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. (1.97896) LP ( 1)Br 3 s( 62.56%)p 0.60( 37.44%) 0.7909 0.0033 0.0000 0.0000 0.0000 0.0000 0.6119 -0.0008 40. (1.94912) 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 41. (1.97896) LP ( 1)Br 4 s( 62.56%)p 0.60( 37.44%) 0.7909 0.0033 0.0000 0.0000 0.0000 0.0000 -0.6119 0.0008 42. (1.94912) LP ( 2)Br 4 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. (1.98279) LP ( 1)Cl 5 s( 70.65%)p 0.42( 29.33%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0040 -0.0001 -0.2365 0.0046 0.0002 0.4871 -0.0084 0.0000 0.0000 0.0000 0.0106 0.0000 0.0000 0.0073 0.0075 44. (1.93050) LP ( 2)Cl 5 s( 0.12%)p99.99( 99.80%)d 0.64( 0.08%) 0.0000 0.0000 0.0353 0.0005 0.0000 -0.8734 -0.0096 0.0000 -0.4849 -0.0051 0.0000 0.0000 0.0000 0.0138 0.0000 0.0000 -0.0247 0.0003 45. (1.92401) 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 46. (1.98279) LP ( 1)Cl 6 s( 70.65%)p 0.42( 29.33%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0040 -0.0001 -0.2365 0.0046 -0.0002 -0.4871 0.0084 0.0000 0.0000 0.0000 -0.0106 0.0000 0.0000 0.0073 0.0075 47. (1.93050) LP ( 2)Cl 6 s( 0.12%)p99.99( 99.80%)d 0.64( 0.08%) 0.0000 0.0000 0.0353 0.0005 0.0000 -0.8734 -0.0096 0.0000 0.4849 0.0051 0.0000 0.0000 0.0000 -0.0138 0.0000 0.0000 -0.0247 0.0003 48. (1.92401) 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 49. (1.98279) LP ( 1)Cl 7 s( 70.65%)p 0.42( 29.33%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0040 0.0001 0.2365 -0.0046 0.0002 0.4871 -0.0084 0.0000 0.0000 0.0000 -0.0106 0.0000 0.0000 0.0073 0.0075 50. (1.93050) LP ( 2)Cl 7 s( 0.12%)p99.99( 99.80%)d 0.64( 0.08%) 0.0000 0.0000 0.0353 0.0005 0.0000 0.8734 0.0096 0.0000 -0.4849 -0.0051 0.0000 0.0000 0.0000 -0.0138 0.0000 0.0000 -0.0247 0.0003 51. (1.92401) LP ( 3)Cl 7 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. (1.98279) LP ( 1)Cl 8 s( 70.65%)p 0.42( 29.33%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0040 0.0001 0.2365 -0.0046 -0.0002 -0.4871 0.0084 0.0000 0.0000 0.0000 0.0106 0.0000 0.0000 0.0073 0.0075 53. (1.93050) LP ( 2)Cl 8 s( 0.12%)p99.99( 99.80%)d 0.64( 0.08%) 0.0000 0.0000 0.0353 0.0005 0.0000 0.8734 0.0096 0.0000 0.4849 0.0051 0.0000 0.0000 0.0000 0.0138 0.0000 0.0000 -0.0247 0.0003 54. (1.92401) 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%)p42.26( 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 0.3068 56. (0.02118) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.68%)d 4.08( 80.32%) 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 0.1732 -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( 5.14%)p 8.05( 41.39%)d10.40( 53.47%) 0.0000 0.0000 0.0186 0.2260 0.0000 -0.0213 0.6430 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4637 0.5654 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 0.0275 0.9192 0.0000 -0.3928 0.0000 0.0000 0.0000 62. (0.00204) RY*( 8)Al 1 s( 1.17%)p40.32( 47.11%)d44.27( 51.72%) 0.0000 0.0000 0.0108 0.1075 0.0000 -0.0664 -0.6832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0148 0.7190 63. (0.00101) RY*( 9)Al 1 s( 93.33%)p 0.01( 0.90%)d 0.06( 5.77%) 0.0000 0.0000 -0.0101 0.9660 0.0000 -0.0216 -0.0924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0593 -0.2329 64. (0.02351) RY*( 1)Al 2 s( 0.35%)p42.26( 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 0.3068 65. (0.02118) RY*( 2)Al 2 s( 0.00%)p 1.00( 19.68%)d 4.08( 80.32%) 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 66. (0.01920) RY*( 3)Al 2 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 -0.1732 0.5412 0.0000 0.0000 0.0000 0.8229 0.0000 0.0000 0.0000 0.0000 67. (0.00952) RY*( 4)Al 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 68. (0.00410) RY*( 5)Al 2 s( 5.14%)p 8.05( 41.39%)d10.40( 53.47%) 0.0000 0.0000 0.0186 0.2260 0.0000 0.0213 -0.6430 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4637 0.5654 69. (0.00410) RY*( 6)Al 2 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 70. (0.00324) RY*( 7)Al 2 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 0.0275 0.9192 0.0000 0.3928 0.0000 0.0000 0.0000 71. (0.00204) RY*( 8)Al 2 s( 1.17%)p40.32( 47.11%)d44.27( 51.72%) 0.0000 0.0000 0.0108 0.1075 0.0000 0.0664 0.6832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0148 0.7190 72. (0.00101) RY*( 9)Al 2 s( 93.33%)p 0.01( 0.90%)d 0.06( 5.77%) 0.0000 0.0000 -0.0101 0.9660 0.0000 0.0216 0.0924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0593 -0.2329 73. (0.00026) RY*( 1)Br 3 s( 35.87%)p 1.79( 64.13%) -0.0046 0.5989 0.0000 0.0000 0.0000 0.0000 0.0016 -0.8008 74. (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 75. (0.00008) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 76. (0.00000) RY*( 4)Br 3 s( 64.13%)p 0.56( 35.87%) 77. (0.00026) RY*( 1)Br 4 s( 35.87%)p 1.79( 64.13%) -0.0046 0.5989 0.0000 0.0000 0.0000 0.0000 -0.0016 0.8008 78. (0.00013) RY*( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0018 1.0000 0.0000 0.0000 79. (0.00008) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 80. (0.00000) RY*( 4)Br 4 s( 64.13%)p 0.56( 35.87%) 81. (0.00044) RY*( 1)Cl 5 s( 68.05%)p 0.33( 22.37%)d 0.14( 9.58%) 0.0000 0.0000 -0.0015 0.8249 0.0000 -0.0086 0.3331 0.0000 0.0032 -0.3357 0.0000 0.0000 0.0000 -0.3069 0.0000 0.0000 0.0233 -0.0331 82. (0.00015) RY*( 2)Cl 5 s( 1.03%)p67.57( 69.31%)d28.92( 29.66%) 0.0000 0.0000 -0.0016 0.1013 0.0000 -0.0094 -0.8035 0.0000 0.0038 -0.2175 0.0000 0.0000 0.0000 -0.3268 0.0000 0.0000 0.4353 -0.0185 83. (0.00015) RY*( 3)Cl 5 s( 0.00%)p 1.00( 89.79%)d 0.11( 10.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9474 0.0000 0.3017 -0.1052 0.0000 0.0000 84. (0.00012) RY*( 4)Cl 5 s( 0.10%)p99.99( 42.45%)d99.99( 57.45%) 0.0000 0.0000 0.0001 0.0315 0.0000 0.0244 -0.3295 0.0000 0.0114 -0.5614 0.0000 0.0000 0.0000 0.3079 0.0000 0.0000 -0.6717 -0.1689 85. (0.00009) RY*( 5)Cl 5 s( 0.00%)p 1.00( 9.03%)d10.07( 90.97%) 86. (0.00005) RY*( 6)Cl 5 s( 2.05%)p17.99( 36.90%)d29.77( 61.05%) 87. (0.00001) RY*( 7)Cl 5 s( 0.00%)p 1.00( 1.26%)d78.44( 98.74%) 88. (0.00001) RY*( 8)Cl 5 s( 27.63%)p 0.87( 23.93%)d 1.75( 48.44%) 89. (0.00001) RY*( 9)Cl 5 s( 1.17%)p 4.62( 5.39%)d80.08( 93.44%) 90. (0.00044) RY*( 1)Cl 6 s( 68.05%)p 0.33( 22.37%)d 0.14( 9.58%) 0.0000 0.0000 -0.0015 0.8249 0.0000 -0.0086 0.3331 0.0000 -0.0032 0.3357 0.0000 0.0000 0.0000 0.3069 0.0000 0.0000 0.0233 -0.0331 91. (0.00015) RY*( 2)Cl 6 s( 1.03%)p67.57( 69.31%)d28.92( 29.66%) 0.0000 0.0000 -0.0016 0.1013 0.0000 -0.0094 -0.8035 0.0000 -0.0038 0.2175 0.0000 0.0000 0.0000 0.3268 0.0000 0.0000 0.4353 -0.0185 92. (0.00015) RY*( 3)Cl 6 s( 0.00%)p 1.00( 89.79%)d 0.11( 10.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9474 0.0000 0.3017 0.1052 0.0000 0.0000 93. (0.00012) RY*( 4)Cl 6 s( 0.10%)p99.99( 42.45%)d99.99( 57.45%) 0.0000 0.0000 0.0001 0.0315 0.0000 0.0244 -0.3295 0.0000 -0.0114 0.5614 0.0000 0.0000 0.0000 -0.3079 0.0000 0.0000 -0.6717 -0.1689 94. (0.00009) RY*( 5)Cl 6 s( 0.00%)p 1.00( 9.03%)d10.07( 90.97%) 95. (0.00005) RY*( 6)Cl 6 s( 2.05%)p17.99( 36.90%)d29.77( 61.05%) 96. (0.00001) RY*( 7)Cl 6 s( 0.00%)p 1.00( 1.26%)d78.44( 98.74%) 97. (0.00001) RY*( 8)Cl 6 s( 27.63%)p 0.87( 23.93%)d 1.75( 48.44%) 98. (0.00001) RY*( 9)Cl 6 s( 1.17%)p 4.62( 5.39%)d80.08( 93.44%) 99. (0.00044) RY*( 1)Cl 7 s( 68.05%)p 0.33( 22.37%)d 0.14( 9.58%) 0.0000 0.0000 -0.0015 0.8249 0.0000 0.0086 -0.3331 0.0000 0.0032 -0.3357 0.0000 0.0000 0.0000 0.3069 0.0000 0.0000 0.0233 -0.0331 100. (0.00015) RY*( 2)Cl 7 s( 1.03%)p67.57( 69.31%)d28.92( 29.66%) 0.0000 0.0000 -0.0016 0.1013 0.0000 0.0094 0.8035 0.0000 0.0038 -0.2175 0.0000 0.0000 0.0000 0.3268 0.0000 0.0000 0.4353 -0.0185 101. (0.00015) RY*( 3)Cl 7 s( 0.00%)p 1.00( 89.79%)d 0.11( 10.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9474 0.0000 -0.3017 -0.1052 0.0000 0.0000 102. (0.00012) RY*( 4)Cl 7 s( 0.10%)p99.99( 42.45%)d99.99( 57.45%) 0.0000 0.0000 0.0001 0.0315 0.0000 -0.0244 0.3295 0.0000 0.0114 -0.5614 0.0000 0.0000 0.0000 -0.3079 0.0000 0.0000 -0.6717 -0.1689 103. (0.00009) RY*( 5)Cl 7 s( 0.00%)p 1.00( 9.03%)d10.07( 90.97%) 104. (0.00005) RY*( 6)Cl 7 s( 2.05%)p17.99( 36.90%)d29.77( 61.05%) 105. (0.00001) RY*( 7)Cl 7 s( 0.00%)p 1.00( 1.26%)d78.44( 98.74%) 106. (0.00001) RY*( 8)Cl 7 s( 27.63%)p 0.87( 23.93%)d 1.75( 48.44%) 107. (0.00001) RY*( 9)Cl 7 s( 1.17%)p 4.62( 5.39%)d80.08( 93.44%) 108. (0.00044) RY*( 1)Cl 8 s( 68.05%)p 0.33( 22.37%)d 0.14( 9.58%) 0.0000 0.0000 -0.0015 0.8249 0.0000 0.0086 -0.3331 0.0000 -0.0032 0.3357 0.0000 0.0000 0.0000 -0.3069 0.0000 0.0000 0.0233 -0.0331 109. (0.00015) RY*( 2)Cl 8 s( 1.03%)p67.57( 69.31%)d28.92( 29.66%) 0.0000 0.0000 -0.0016 0.1013 0.0000 0.0094 0.8035 0.0000 -0.0038 0.2175 0.0000 0.0000 0.0000 -0.3268 0.0000 0.0000 0.4353 -0.0185 110. (0.00015) RY*( 3)Cl 8 s( 0.00%)p 1.00( 89.79%)d 0.11( 10.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9474 0.0000 -0.3017 0.1052 0.0000 0.0000 111. (0.00012) RY*( 4)Cl 8 s( 0.10%)p99.99( 42.45%)d99.99( 57.45%) 0.0000 0.0000 0.0001 0.0315 0.0000 -0.0244 0.3295 0.0000 -0.0114 0.5614 0.0000 0.0000 0.0000 0.3079 0.0000 0.0000 -0.6717 -0.1689 112. (0.00009) RY*( 5)Cl 8 s( 0.00%)p 1.00( 9.03%)d10.07( 90.97%) 113. (0.00005) RY*( 6)Cl 8 s( 2.05%)p17.99( 36.90%)d29.77( 61.05%) 114. (0.00001) RY*( 7)Cl 8 s( 0.00%)p 1.00( 1.26%)d78.44( 98.74%) 115. (0.00001) RY*( 8)Cl 8 s( 27.63%)p 0.87( 23.93%)d 1.75( 48.44%) 116. (0.00001) RY*( 9)Cl 8 s( 1.17%)p 4.62( 5.39%)d80.08( 93.44%) 117. (0.13524) 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 -0.1457 0.0000 -0.0828 -0.0516 ( 14.40%) -0.3794*Br 3 s( 18.72%)p 4.34( 81.28%) -0.4327 0.0028 0.7071 -0.0017 0.0000 0.0000 0.5592 0.0057 118. (0.13524) BD*( 1)Al 1 -Br 4 ( 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 0.1457 0.0000 -0.0828 -0.0516 ( 14.40%) -0.3794*Br 4 s( 18.72%)p 4.34( 81.28%) -0.4327 0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5592 -0.0057 119. (0.08077) BD*( 1)Al 1 -Cl 5 ( 82.79%) 0.9099*Al 1 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 -0.4277 -0.0240 0.0000 0.6958 0.0416 0.0000 0.0000 0.0000 -0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 17.21%) -0.4148*Cl 5 s( 29.21%)p 2.41( 70.52%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.4240 -0.0106 0.0000 -0.7244 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 6 ( 82.79%) 0.9099*Al 1 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 -0.4277 -0.0240 0.0000 -0.6958 -0.0416 0.0000 0.0000 0.0000 0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 17.21%) -0.4148*Cl 6 s( 29.21%)p 2.41( 70.52%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.4240 -0.0106 0.0000 0.7244 -0.0236 0.0000 0.0000 0.0000 0.0392 0.0000 0.0000 -0.0225 -0.0256 121. (0.13524) BD*( 1)Al 2 -Br 3 ( 85.60%) 0.9252*Al 2 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 -0.1457 0.0000 0.0828 0.0516 ( 14.40%) -0.3794*Br 3 s( 18.72%)p 4.34( 81.28%) 0.4327 -0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5592 -0.0057 122. (0.13524) BD*( 1)Al 2 -Br 4 ( 85.60%) 0.9252*Al 2 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 0.1457 0.0000 0.0828 0.0516 ( 14.40%) -0.3794*Br 4 s( 18.72%)p 4.34( 81.28%) 0.4327 -0.0028 0.7071 -0.0017 0.0000 0.0000 0.5592 0.0057 123. (0.08077) BD*( 1)Al 2 -Cl 7 ( 82.79%) 0.9099*Al 2 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.4277 0.0240 0.0000 0.6958 0.0416 0.0000 0.0000 0.0000 0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 17.21%) -0.4148*Cl 7 s( 29.21%)p 2.41( 70.52%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 -0.4240 0.0106 0.0000 -0.7244 0.0236 0.0000 0.0000 0.0000 0.0392 0.0000 0.0000 -0.0225 -0.0256 124. (0.08077) BD*( 1)Al 2 -Cl 8 ( 82.79%) 0.9099*Al 2 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.4277 0.0240 0.0000 -0.6958 -0.0416 0.0000 0.0000 0.0000 -0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 17.21%) -0.4148*Cl 8 s( 29.21%)p 2.41( 70.52%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 -0.4240 0.0106 0.0000 0.7244 -0.0236 0.0000 0.0000 0.0000 -0.0392 0.0000 0.0000 -0.0225 -0.0256 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 3 44.1 0.0 37.1 0.0 7.1 128.7 180.0 7.2 2. BD ( 1)Al 1 -Br 4 135.9 0.0 142.9 0.0 7.1 51.3 180.0 7.2 3. BD ( 1)Al 1 -Cl 5 90.0 119.1 90.0 121.5 2.4 90.0 300.5 1.4 4. BD ( 1)Al 1 -Cl 6 90.0 240.9 90.0 238.5 2.4 90.0 59.5 1.4 5. BD ( 1)Al 2 -Br 3 44.1 180.0 37.1 180.0 7.1 128.7 0.0 7.2 6. BD ( 1)Al 2 -Br 4 135.9 180.0 142.9 180.0 7.1 51.3 0.0 7.2 7. BD ( 1)Al 2 -Cl 7 90.0 60.9 90.0 58.5 2.4 90.0 239.5 1.4 8. BD ( 1)Al 2 -Cl 8 90.0 299.1 90.0 301.5 2.4 90.0 120.5 1.4 39. LP ( 1)Br 3 -- -- 0.0 0.0 -- -- -- -- 40. LP ( 2)Br 3 -- -- 90.0 90.0 -- -- -- -- 41. LP ( 1)Br 4 -- -- 180.0 0.0 -- -- -- -- 42. LP ( 2)Br 4 -- -- 90.0 90.0 -- -- -- -- 43. LP ( 1)Cl 5 -- -- 90.0 115.8 -- -- -- -- 44. LP ( 2)Cl 5 -- -- 90.0 209.0 -- -- -- -- 45. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 46. LP ( 1)Cl 6 -- -- 90.0 244.2 -- -- -- -- 47. LP ( 2)Cl 6 -- -- 90.0 151.0 -- -- -- -- 48. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 49. LP ( 1)Cl 7 -- -- 90.0 64.2 -- -- -- -- 50. LP ( 2)Cl 7 -- -- 90.0 331.0 -- -- -- -- 51. LP ( 3)Cl 7 -- -- 0.0 0.0 -- -- -- -- 52. LP ( 1)Cl 8 -- -- 90.0 295.8 -- -- -- -- 53. LP ( 2)Cl 8 -- -- 90.0 29.0 -- -- -- -- 54. LP ( 3)Cl 8 -- -- 0.0 0.0 -- -- -- -- 117. BD*( 1)Al 1 -Br 3 44.1 0.0 37.1 0.0 7.1 128.7 180.0 7.2 118. BD*( 1)Al 1 -Br 4 135.9 0.0 142.9 0.0 7.1 51.3 180.0 7.2 121. BD*( 1)Al 2 -Br 3 44.1 180.0 37.1 180.0 7.1 128.7 0.0 7.2 122. BD*( 1)Al 2 -Br 4 135.9 180.0 142.9 180.0 7.1 51.3 0.0 7.2 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 3 / 68. RY*( 5)Al 2 0.56 0.85 0.020 1. BD ( 1)Al 1 -Br 3 /118. BD*( 1)Al 1 -Br 4 3.08 0.54 0.037 1. BD ( 1)Al 1 -Br 3 /119. BD*( 1)Al 1 -Cl 5 1.84 0.64 0.031 1. BD ( 1)Al 1 -Br 3 /120. BD*( 1)Al 1 -Cl 6 1.84 0.64 0.031 1. BD ( 1)Al 1 -Br 3 /121. BD*( 1)Al 2 -Br 3 0.63 0.54 0.017 1. BD ( 1)Al 1 -Br 3 /122. BD*( 1)Al 2 -Br 4 2.10 0.54 0.031 1. BD ( 1)Al 1 -Br 3 /123. BD*( 1)Al 2 -Cl 7 0.52 0.64 0.016 1. BD ( 1)Al 1 -Br 3 /124. BD*( 1)Al 2 -Cl 8 0.52 0.64 0.016 2. BD ( 1)Al 1 -Br 4 / 68. RY*( 5)Al 2 0.56 0.85 0.020 2. BD ( 1)Al 1 -Br 4 /117. BD*( 1)Al 1 -Br 3 3.08 0.54 0.037 2. BD ( 1)Al 1 -Br 4 /119. BD*( 1)Al 1 -Cl 5 1.84 0.64 0.031 2. BD ( 1)Al 1 -Br 4 /120. BD*( 1)Al 1 -Cl 6 1.84 0.64 0.031 2. BD ( 1)Al 1 -Br 4 /121. BD*( 1)Al 2 -Br 3 2.10 0.54 0.031 2. BD ( 1)Al 1 -Br 4 /122. BD*( 1)Al 2 -Br 4 0.63 0.54 0.017 2. BD ( 1)Al 1 -Br 4 /123. BD*( 1)Al 2 -Cl 7 0.52 0.64 0.016 2. BD ( 1)Al 1 -Br 4 /124. BD*( 1)Al 2 -Cl 8 0.52 0.64 0.016 3. BD ( 1)Al 1 -Cl 5 / 57. RY*( 3)Al 1 0.90 1.22 0.030 3. BD ( 1)Al 1 -Cl 5 /117. BD*( 1)Al 1 -Br 3 1.77 0.73 0.033 3. BD ( 1)Al 1 -Cl 5 /118. BD*( 1)Al 1 -Br 4 1.77 0.73 0.033 3. BD ( 1)Al 1 -Cl 5 /120. BD*( 1)Al 1 -Cl 6 0.85 0.83 0.024 4. BD ( 1)Al 1 -Cl 6 / 57. RY*( 3)Al 1 0.90 1.22 0.030 4. BD ( 1)Al 1 -Cl 6 /117. BD*( 1)Al 1 -Br 3 1.77 0.73 0.033 4. BD ( 1)Al 1 -Cl 6 /118. BD*( 1)Al 1 -Br 4 1.77 0.73 0.033 4. BD ( 1)Al 1 -Cl 6 /119. BD*( 1)Al 1 -Cl 5 0.85 0.83 0.024 5. BD ( 1)Al 2 -Br 3 / 59. RY*( 5)Al 1 0.56 0.85 0.020 5. BD ( 1)Al 2 -Br 3 /117. BD*( 1)Al 1 -Br 3 0.63 0.54 0.017 5. BD ( 1)Al 2 -Br 3 /118. BD*( 1)Al 1 -Br 4 2.10 0.54 0.031 5. BD ( 1)Al 2 -Br 3 /119. BD*( 1)Al 1 -Cl 5 0.52 0.64 0.016 5. BD ( 1)Al 2 -Br 3 /120. BD*( 1)Al 1 -Cl 6 0.52 0.64 0.016 5. BD ( 1)Al 2 -Br 3 /122. BD*( 1)Al 2 -Br 4 3.08 0.54 0.037 5. BD ( 1)Al 2 -Br 3 /123. BD*( 1)Al 2 -Cl 7 1.84 0.64 0.031 5. BD ( 1)Al 2 -Br 3 /124. BD*( 1)Al 2 -Cl 8 1.84 0.64 0.031 6. BD ( 1)Al 2 -Br 4 / 59. RY*( 5)Al 1 0.56 0.85 0.020 6. BD ( 1)Al 2 -Br 4 /117. BD*( 1)Al 1 -Br 3 2.10 0.54 0.031 6. BD ( 1)Al 2 -Br 4 /118. BD*( 1)Al 1 -Br 4 0.63 0.54 0.017 6. BD ( 1)Al 2 -Br 4 /119. BD*( 1)Al 1 -Cl 5 0.52 0.64 0.016 6. BD ( 1)Al 2 -Br 4 /120. BD*( 1)Al 1 -Cl 6 0.52 0.64 0.016 6. BD ( 1)Al 2 -Br 4 /121. BD*( 1)Al 2 -Br 3 3.08 0.54 0.037 6. BD ( 1)Al 2 -Br 4 /123. BD*( 1)Al 2 -Cl 7 1.84 0.64 0.031 6. BD ( 1)Al 2 -Br 4 /124. BD*( 1)Al 2 -Cl 8 1.84 0.64 0.031 7. BD ( 1)Al 2 -Cl 7 / 66. RY*( 3)Al 2 0.90 1.22 0.030 7. BD ( 1)Al 2 -Cl 7 /121. BD*( 1)Al 2 -Br 3 1.77 0.73 0.033 7. BD ( 1)Al 2 -Cl 7 /122. BD*( 1)Al 2 -Br 4 1.77 0.73 0.033 7. BD ( 1)Al 2 -Cl 7 /124. BD*( 1)Al 2 -Cl 8 0.85 0.83 0.024 8. BD ( 1)Al 2 -Cl 8 / 66. RY*( 3)Al 2 0.90 1.22 0.030 8. BD ( 1)Al 2 -Cl 8 /121. BD*( 1)Al 2 -Br 3 1.77 0.73 0.033 8. BD ( 1)Al 2 -Cl 8 /122. BD*( 1)Al 2 -Br 4 1.77 0.73 0.033 8. BD ( 1)Al 2 -Cl 8 /123. BD*( 1)Al 2 -Cl 7 0.85 0.83 0.024 10. CR ( 2)Al 1 /121. BD*( 1)Al 2 -Br 3 0.60 4.79 0.049 10. CR ( 2)Al 1 /122. BD*( 1)Al 2 -Br 4 0.60 4.79 0.049 15. CR ( 2)Al 2 /117. BD*( 1)Al 1 -Br 3 0.60 4.79 0.049 15. CR ( 2)Al 2 /118. BD*( 1)Al 1 -Br 4 0.60 4.79 0.049 20. CR ( 2)Cl 5 / 55. RY*( 1)Al 1 0.62 10.40 0.072 20. CR ( 2)Cl 5 / 57. RY*( 3)Al 1 1.78 10.36 0.122 20. CR ( 2)Cl 5 / 60. RY*( 6)Al 1 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)Cl 7 / 64. RY*( 1)Al 2 0.62 10.40 0.072 30. CR ( 2)Cl 7 / 66. RY*( 3)Al 2 1.78 10.36 0.122 30. CR ( 2)Cl 7 / 69. RY*( 6)Al 2 0.56 10.14 0.067 35. CR ( 2)Cl 8 / 64. RY*( 1)Al 2 0.62 10.40 0.072 35. CR ( 2)Cl 8 / 66. RY*( 3)Al 2 1.78 10.36 0.122 35. CR ( 2)Cl 8 / 69. RY*( 6)Al 2 0.56 10.14 0.067 39. LP ( 1)Br 3 / 56. RY*( 2)Al 1 1.31 1.10 0.034 39. LP ( 1)Br 3 / 65. RY*( 2)Al 2 1.31 1.10 0.034 39. LP ( 1)Br 3 / 73. RY*( 1)Br 3 0.93 8.96 0.082 39. LP ( 1)Br 3 / 76. RY*( 4)Br 3 0.94 11.90 0.095 40. LP ( 2)Br 3 /119. BD*( 1)Al 1 -Cl 5 2.66 0.46 0.031 40. LP ( 2)Br 3 /120. BD*( 1)Al 1 -Cl 6 2.66 0.46 0.031 40. LP ( 2)Br 3 /123. BD*( 1)Al 2 -Cl 7 2.66 0.46 0.031 40. LP ( 2)Br 3 /124. BD*( 1)Al 2 -Cl 8 2.66 0.46 0.031 41. LP ( 1)Br 4 / 56. RY*( 2)Al 1 1.31 1.10 0.034 41. LP ( 1)Br 4 / 65. RY*( 2)Al 2 1.31 1.10 0.034 41. LP ( 1)Br 4 / 77. RY*( 1)Br 4 0.93 8.96 0.082 41. LP ( 1)Br 4 / 80. RY*( 4)Br 4 0.94 11.90 0.095 42. LP ( 2)Br 4 /119. BD*( 1)Al 1 -Cl 5 2.66 0.46 0.031 42. LP ( 2)Br 4 /120. BD*( 1)Al 1 -Cl 6 2.66 0.46 0.031 42. LP ( 2)Br 4 /123. BD*( 1)Al 2 -Cl 7 2.66 0.46 0.031 42. LP ( 2)Br 4 /124. BD*( 1)Al 2 -Cl 8 2.66 0.46 0.031 43. LP ( 1)Cl 5 / 55. RY*( 1)Al 1 0.76 1.42 0.029 43. LP ( 1)Cl 5 / 57. RY*( 3)Al 1 2.04 1.38 0.047 43. LP ( 1)Cl 5 / 59. RY*( 5)Al 1 0.50 1.21 0.022 43. LP ( 1)Cl 5 / 60. RY*( 6)Al 1 0.91 1.16 0.029 43. LP ( 1)Cl 5 /120. BD*( 1)Al 1 -Cl 6 1.10 0.99 0.030 44. LP ( 2)Cl 5 / 55. RY*( 1)Al 1 2.55 0.87 0.043 44. LP ( 2)Cl 5 / 57. RY*( 3)Al 1 0.50 0.83 0.019 44. LP ( 2)Cl 5 /117. BD*( 1)Al 1 -Br 3 3.30 0.34 0.031 44. LP ( 2)Cl 5 /118. BD*( 1)Al 1 -Br 4 3.30 0.34 0.031 44. LP ( 2)Cl 5 /120. BD*( 1)Al 1 -Cl 6 6.26 0.45 0.047 45. LP ( 3)Cl 5 / 56. RY*( 2)Al 1 1.92 0.84 0.036 45. LP ( 3)Cl 5 / 58. RY*( 4)Al 1 2.02 0.79 0.036 45. LP ( 3)Cl 5 /117. BD*( 1)Al 1 -Br 3 6.71 0.34 0.044 45. LP ( 3)Cl 5 /118. BD*( 1)Al 1 -Br 4 6.71 0.34 0.044 46. LP ( 1)Cl 6 / 55. RY*( 1)Al 1 0.76 1.42 0.029 46. LP ( 1)Cl 6 / 57. RY*( 3)Al 1 2.04 1.38 0.047 46. LP ( 1)Cl 6 / 59. RY*( 5)Al 1 0.50 1.21 0.022 46. LP ( 1)Cl 6 / 60. RY*( 6)Al 1 0.91 1.16 0.029 46. LP ( 1)Cl 6 /119. BD*( 1)Al 1 -Cl 5 1.10 0.99 0.030 47. LP ( 2)Cl 6 / 55. RY*( 1)Al 1 2.55 0.87 0.043 47. LP ( 2)Cl 6 / 57. RY*( 3)Al 1 0.50 0.83 0.019 47. LP ( 2)Cl 6 /117. BD*( 1)Al 1 -Br 3 3.30 0.34 0.031 47. LP ( 2)Cl 6 /118. BD*( 1)Al 1 -Br 4 3.30 0.34 0.031 47. LP ( 2)Cl 6 /119. BD*( 1)Al 1 -Cl 5 6.26 0.45 0.047 48. LP ( 3)Cl 6 / 56. RY*( 2)Al 1 1.92 0.84 0.036 48. LP ( 3)Cl 6 / 58. RY*( 4)Al 1 2.02 0.79 0.036 48. LP ( 3)Cl 6 /117. BD*( 1)Al 1 -Br 3 6.71 0.34 0.044 48. LP ( 3)Cl 6 /118. BD*( 1)Al 1 -Br 4 6.71 0.34 0.044 49. LP ( 1)Cl 7 / 64. RY*( 1)Al 2 0.76 1.42 0.029 49. LP ( 1)Cl 7 / 66. RY*( 3)Al 2 2.04 1.38 0.047 49. LP ( 1)Cl 7 / 68. RY*( 5)Al 2 0.50 1.21 0.022 49. LP ( 1)Cl 7 / 69. RY*( 6)Al 2 0.91 1.16 0.029 49. LP ( 1)Cl 7 /124. BD*( 1)Al 2 -Cl 8 1.10 0.99 0.030 50. LP ( 2)Cl 7 / 64. RY*( 1)Al 2 2.55 0.87 0.043 50. LP ( 2)Cl 7 / 66. RY*( 3)Al 2 0.50 0.83 0.019 50. LP ( 2)Cl 7 /121. BD*( 1)Al 2 -Br 3 3.30 0.34 0.031 50. LP ( 2)Cl 7 /122. BD*( 1)Al 2 -Br 4 3.30 0.34 0.031 50. LP ( 2)Cl 7 /124. BD*( 1)Al 2 -Cl 8 6.26 0.45 0.047 51. LP ( 3)Cl 7 / 65. RY*( 2)Al 2 1.92 0.84 0.036 51. LP ( 3)Cl 7 / 67. RY*( 4)Al 2 2.02 0.79 0.036 51. LP ( 3)Cl 7 /121. BD*( 1)Al 2 -Br 3 6.71 0.34 0.044 51. LP ( 3)Cl 7 /122. BD*( 1)Al 2 -Br 4 6.71 0.34 0.044 52. LP ( 1)Cl 8 / 64. RY*( 1)Al 2 0.76 1.42 0.029 52. LP ( 1)Cl 8 / 66. RY*( 3)Al 2 2.04 1.38 0.047 52. LP ( 1)Cl 8 / 68. RY*( 5)Al 2 0.50 1.21 0.022 52. LP ( 1)Cl 8 / 69. RY*( 6)Al 2 0.91 1.16 0.029 52. LP ( 1)Cl 8 /123. BD*( 1)Al 2 -Cl 7 1.10 0.99 0.030 53. LP ( 2)Cl 8 / 64. RY*( 1)Al 2 2.55 0.87 0.043 53. LP ( 2)Cl 8 / 66. RY*( 3)Al 2 0.50 0.83 0.019 53. LP ( 2)Cl 8 /121. BD*( 1)Al 2 -Br 3 3.30 0.34 0.031 53. LP ( 2)Cl 8 /122. BD*( 1)Al 2 -Br 4 3.30 0.34 0.031 53. LP ( 2)Cl 8 /123. BD*( 1)Al 2 -Cl 7 6.26 0.45 0.047 54. LP ( 3)Cl 8 / 65. RY*( 2)Al 2 1.92 0.84 0.036 54. LP ( 3)Cl 8 / 67. RY*( 4)Al 2 2.02 0.79 0.036 54. LP ( 3)Cl 8 /121. BD*( 1)Al 2 -Br 3 6.71 0.34 0.044 54. LP ( 3)Cl 8 /122. BD*( 1)Al 2 -Br 4 6.71 0.34 0.044 117. BD*( 1)Al 1 -Br 3 / 56. RY*( 2)Al 1 0.87 0.50 0.066 117. BD*( 1)Al 1 -Br 3 / 73. RY*( 1)Br 3 0.89 8.36 0.295 117. BD*( 1)Al 1 -Br 3 / 76. RY*( 4)Br 3 0.72 11.30 0.310 117. BD*( 1)Al 1 -Br 3 /119. BD*( 1)Al 1 -Cl 5 1.88 0.10 0.038 117. BD*( 1)Al 1 -Br 3 /120. BD*( 1)Al 1 -Cl 6 1.88 0.10 0.038 118. BD*( 1)Al 1 -Br 4 / 56. RY*( 2)Al 1 0.87 0.50 0.066 118. BD*( 1)Al 1 -Br 4 / 77. RY*( 1)Br 4 0.89 8.36 0.295 118. BD*( 1)Al 1 -Br 4 / 80. RY*( 4)Br 4 0.72 11.30 0.310 118. BD*( 1)Al 1 -Br 4 /119. BD*( 1)Al 1 -Cl 5 1.88 0.10 0.038 118. BD*( 1)Al 1 -Br 4 /120. BD*( 1)Al 1 -Cl 6 1.88 0.10 0.038 121. BD*( 1)Al 2 -Br 3 / 65. RY*( 2)Al 2 0.87 0.50 0.066 121. BD*( 1)Al 2 -Br 3 / 73. RY*( 1)Br 3 0.89 8.36 0.295 121. BD*( 1)Al 2 -Br 3 / 76. RY*( 4)Br 3 0.72 11.30 0.310 121. BD*( 1)Al 2 -Br 3 /123. BD*( 1)Al 2 -Cl 7 1.88 0.10 0.038 121. BD*( 1)Al 2 -Br 3 /124. BD*( 1)Al 2 -Cl 8 1.88 0.10 0.038 122. BD*( 1)Al 2 -Br 4 / 65. RY*( 2)Al 2 0.87 0.50 0.066 122. BD*( 1)Al 2 -Br 4 / 77. RY*( 1)Br 4 0.89 8.36 0.295 122. BD*( 1)Al 2 -Br 4 / 80. RY*( 4)Br 4 0.72 11.30 0.310 122. BD*( 1)Al 2 -Br 4 /123. BD*( 1)Al 2 -Cl 7 1.88 0.10 0.038 122. BD*( 1)Al 2 -Br 4 /124. BD*( 1)Al 2 -Cl 8 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 3 1.96180 -0.53354 118(g),122(v),119(g),120(g) 121(g),68(v),123(v),124(v) 2. BD ( 1)Al 1 -Br 4 1.96180 -0.53354 117(g),121(v),119(g),120(g) 122(g),68(v),123(v),124(v) 3. BD ( 1)Al 1 -Cl 5 1.97621 -0.73022 117(g),118(g),57(g),120(g) 4. BD ( 1)Al 1 -Cl 6 1.97621 -0.73022 117(g),118(g),57(g),119(g) 5. BD ( 1)Al 2 -Br 3 1.96180 -0.53354 122(g),118(v),123(g),124(g) 117(g),59(v),119(v),120(v) 6. BD ( 1)Al 2 -Br 4 1.96180 -0.53354 121(g),117(v),123(g),124(g) 118(g),59(v),119(v),120(v) 7. BD ( 1)Al 2 -Cl 7 1.97621 -0.73022 121(g),122(g),66(g),124(g) 8. BD ( 1)Al 2 -Cl 8 1.97621 -0.73022 121(g),122(g),66(g),123(g) 9. CR ( 1)Al 1 2.00000 -55.58454 10. CR ( 2)Al 1 1.99962 -4.78866 121(v),122(v) 11. CR ( 3)Al 1 1.99994 -2.79874 12. CR ( 4)Al 1 1.99997 -2.79516 13. CR ( 5)Al 1 1.99993 -2.80048 14. CR ( 1)Al 2 2.00000 -55.58454 15. CR ( 2)Al 2 1.99962 -4.78866 117(v),118(v) 16. CR ( 3)Al 2 1.99994 -2.79874 17. CR ( 4)Al 2 1.99997 -2.79516 18. CR ( 5)Al 2 1.99993 -2.80048 19. CR ( 1)Cl 5 2.00000 -100.78224 20. CR ( 2)Cl 5 1.99977 -9.87110 57(v),55(v),60(v) 21. CR ( 3)Cl 5 1.99997 -7.22320 22. CR ( 4)Cl 5 1.99995 -7.22537 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 -9.87110 57(v),55(v),60(v) 26. CR ( 3)Cl 6 1.99997 -7.22320 27. CR ( 4)Cl 6 1.99995 -7.22537 28. CR ( 5)Cl 6 1.99999 -7.22227 29. CR ( 1)Cl 7 2.00000 -100.78224 30. CR ( 2)Cl 7 1.99977 -9.87110 66(v),64(v),69(v) 31. CR ( 3)Cl 7 1.99997 -7.22320 32. CR ( 4)Cl 7 1.99995 -7.22537 33. CR ( 5)Cl 7 1.99999 -7.22227 34. CR ( 1)Cl 8 2.00000 -100.78224 35. CR ( 2)Cl 8 1.99977 -9.87110 66(v),64(v),69(v) 36. CR ( 3)Cl 8 1.99997 -7.22320 37. CR ( 4)Cl 8 1.99995 -7.22537 38. CR ( 5)Cl 8 1.99999 -7.22227 39. LP ( 1)Br 3 1.97896 -0.60056 56(v),65(v),76(g),73(g) 40. LP ( 2)Br 3 1.94912 -0.35544 119(v),120(v),123(v),124(v) 41. LP ( 1)Br 4 1.97896 -0.60056 56(v),65(v),80(g),77(g) 42. LP ( 2)Br 4 1.94912 -0.35544 119(v),120(v),123(v),124(v) 43. LP ( 1)Cl 5 1.98279 -0.88999 57(v),120(v),60(v),55(v) 59(v) 44. LP ( 2)Cl 5 1.93050 -0.34252 120(v),117(v),118(v),55(v) 45. LP ( 3)Cl 5 1.92401 -0.34271 117(v),118(v),58(v),56(v) 46. LP ( 1)Cl 6 1.98279 -0.88999 57(v),119(v),60(v),55(v) 59(v) 47. LP ( 2)Cl 6 1.93050 -0.34252 119(v),117(v),118(v),55(v) 48. LP ( 3)Cl 6 1.92401 -0.34271 117(v),118(v),58(v),56(v) 49. LP ( 1)Cl 7 1.98279 -0.88999 66(v),124(v),69(v),64(v) 68(v) 50. LP ( 2)Cl 7 1.93050 -0.34252 124(v),121(v),122(v),64(v) 51. LP ( 3)Cl 7 1.92401 -0.34271 121(v),122(v),67(v),65(v) 52. LP ( 1)Cl 8 1.98279 -0.88999 66(v),123(v),69(v),64(v) 68(v) 53. LP ( 2)Cl 8 1.93050 -0.34252 123(v),121(v),122(v),64(v) 54. LP ( 3)Cl 8 1.92401 -0.34271 121(v),122(v),67(v),65(v) 55. RY*( 1)Al 1 0.02351 0.52742 56. RY*( 2)Al 1 0.02118 0.49672 57. RY*( 3)Al 1 0.01920 0.48806 58. RY*( 4)Al 1 0.00952 0.45206 59. RY*( 5)Al 1 0.00410 0.31763 60. RY*( 6)Al 1 0.00410 0.26754 61. RY*( 7)Al 1 0.00324 0.21689 62. RY*( 8)Al 1 0.00204 0.34909 63. RY*( 9)Al 1 0.00101 0.22494 64. RY*( 1)Al 2 0.02351 0.52742 65. RY*( 2)Al 2 0.02118 0.49672 66. RY*( 3)Al 2 0.01920 0.48806 67. RY*( 4)Al 2 0.00952 0.45206 68. RY*( 5)Al 2 0.00410 0.31763 69. RY*( 6)Al 2 0.00410 0.26754 70. RY*( 7)Al 2 0.00324 0.21689 71. RY*( 8)Al 2 0.00204 0.34909 72. RY*( 9)Al 2 0.00101 0.22494 73. RY*( 1)Br 3 0.00026 8.36181 74. RY*( 2)Br 3 0.00013 0.54969 75. RY*( 3)Br 3 0.00008 0.65756 76. RY*( 4)Br 3 0.00000 11.30311 77. RY*( 1)Br 4 0.00026 8.36181 78. RY*( 2)Br 4 0.00013 0.54969 79. RY*( 3)Br 4 0.00008 0.65756 80. RY*( 4)Br 4 0.00000 11.30311 81. RY*( 1)Cl 5 0.00044 0.82448 82. RY*( 2)Cl 5 0.00015 0.57976 83. RY*( 3)Cl 5 0.00015 0.56647 84. RY*( 4)Cl 5 0.00012 0.80669 85. RY*( 5)Cl 5 0.00009 0.80407 86. RY*( 6)Cl 5 0.00005 0.65989 87. RY*( 7)Cl 5 0.00001 0.85372 88. RY*( 8)Cl 5 0.00001 0.72486 89. RY*( 9)Cl 5 0.00001 0.83622 90. RY*( 1)Cl 6 0.00044 0.82448 91. RY*( 2)Cl 6 0.00015 0.57976 92. RY*( 3)Cl 6 0.00015 0.56647 93. RY*( 4)Cl 6 0.00012 0.80669 94. RY*( 5)Cl 6 0.00009 0.80407 95. RY*( 6)Cl 6 0.00005 0.65989 96. RY*( 7)Cl 6 0.00001 0.85372 97. RY*( 8)Cl 6 0.00001 0.72486 98. RY*( 9)Cl 6 0.00001 0.83622 99. RY*( 1)Cl 7 0.00044 0.82448 100. RY*( 2)Cl 7 0.00015 0.57976 101. RY*( 3)Cl 7 0.00015 0.56647 102. RY*( 4)Cl 7 0.00012 0.80669 103. RY*( 5)Cl 7 0.00009 0.80407 104. RY*( 6)Cl 7 0.00005 0.65989 105. RY*( 7)Cl 7 0.00001 0.85372 106. RY*( 8)Cl 7 0.00001 0.72486 107. RY*( 9)Cl 7 0.00001 0.83622 108. RY*( 1)Cl 8 0.00044 0.82448 109. RY*( 2)Cl 8 0.00015 0.57976 110. RY*( 3)Cl 8 0.00015 0.56647 111. RY*( 4)Cl 8 0.00012 0.80669 112. RY*( 5)Cl 8 0.00009 0.80407 113. RY*( 6)Cl 8 0.00005 0.65989 114. RY*( 7)Cl 8 0.00001 0.85372 115. RY*( 8)Cl 8 0.00001 0.72486 116. RY*( 9)Cl 8 0.00001 0.83622 117. BD*( 1)Al 1 -Br 3 0.13524 0.00155 122(v),118(g),121(g),119(g) 120(g),73(g),56(g),76(g) 118. BD*( 1)Al 1 -Br 4 0.13524 0.00155 117(g),121(v),122(g),119(g) 120(g),77(g),56(g),80(g) 119. BD*( 1)Al 1 -Cl 5 0.08077 0.10366 120. BD*( 1)Al 1 -Cl 6 0.08077 0.10366 121. BD*( 1)Al 2 -Br 3 0.13524 0.00155 122(g),117(g),118(v),123(g) 124(g),73(g),65(g),76(g) 122. BD*( 1)Al 2 -Br 4 0.13524 0.00155 117(v),121(g),118(g),123(g) 124(g),77(g),65(g),80(g) 123. BD*( 1)Al 2 -Cl 7 0.08077 0.10366 124. BD*( 1)Al 2 -Cl 8 0.08077 0.10366 ------------------------------- Total Lewis 162.95511 ( 99.3629%) Valence non-Lewis 0.86404 ( 0.5269%) Rydberg non-Lewis 0.18085 ( 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 --- -5.2784 -5.2119 -3.0962 0.0043 0.0044 0.0049 Low frequencies --- 14.7649 63.2302 86.0517 Diagonal vibrational polarizability: 102.8223971 75.9852347 47.7559185 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 -- 14.7649 63.2302 86.0510 Red. masses -- 41.0111 34.9689 47.7780 Frc consts -- 0.0053 0.0824 0.2084 IR Inten -- 0.3449 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 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 0.38 0.00 4 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 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 17 0.37 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 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 -- 86.8617 107.5605 111.0479 Red. masses -- 36.1703 44.4382 32.7365 Frc consts -- 0.1608 0.3029 0.2378 IR Inten -- 0.0000 4.5753 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 13 -0.20 0.00 0.00 0.00 0.00 0.14 0.00 -0.37 0.00 3 35 0.00 0.00 0.15 0.00 0.00 0.33 0.00 0.00 0.00 4 35 0.00 0.00 -0.15 0.00 0.00 0.33 0.00 0.00 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 17 -0.45 0.13 0.00 0.00 0.00 -0.43 -0.39 -0.17 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 -- 125.6607 134.8591 138.3520 Red. masses -- 40.8811 47.1307 39.3303 Frc consts -- 0.3803 0.5050 0.4436 IR Inten -- 8.1404 0.0000 7.0436 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 13 0.14 0.00 0.00 0.00 0.00 -0.30 0.00 -0.34 0.00 3 35 0.27 0.00 0.00 0.39 0.00 0.00 0.00 0.27 0.00 4 35 0.27 0.00 0.00 -0.39 0.00 0.00 0.00 0.27 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 17 -0.35 0.28 0.00 0.00 0.00 0.36 -0.36 -0.17 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 -- 162.6514 196.8682 240.9777 Red. masses -- 53.6502 30.8928 36.9970 Frc consts -- 0.8363 0.7054 1.2658 IR Inten -- 0.0000 0.0000 99.7720 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 13 -0.29 0.00 0.00 0.00 0.00 -0.68 0.47 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 35 0.00 0.00 -0.48 0.19 0.00 0.00 -0.25 0.00 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 17 0.15 -0.27 0.00 0.00 0.00 0.02 0.10 0.31 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 -- 246.7280 341.2935 467.3287 Red. masses -- 36.5226 30.2305 30.5915 Frc consts -- 1.3099 2.0747 3.9364 IR Inten -- 0.0000 160.6400 346.6290 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 13 0.45 0.00 0.00 0.00 0.00 0.68 0.53 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 35 0.00 0.00 -0.23 0.00 0.00 -0.17 -0.03 0.00 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 17 0.11 0.34 0.00 0.00 0.00 -0.07 -0.17 -0.28 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 -- 494.0054 608.1513 616.3627 Red. masses -- 30.0653 29.1546 29.0952 Frc consts -- 4.3229 6.3530 6.5125 IR Inten -- 0.0000 0.0000 331.7571 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 13 -0.56 0.00 0.00 0.00 -0.60 0.00 0.00 0.61 0.00 3 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 4 35 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 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 17 0.16 0.26 0.00 0.12 0.23 0.00 -0.12 -0.23 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 13 and mass 26.98154 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 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3469.353876033.759096162.73131 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 0.01405 Rotational constants (GHZ): 0.52020 0.29911 0.29285 Zero-point vibrational energy 25377.3 (Joules/Mol) 6.06532 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.24 90.97 123.81 124.97 154.76 (Kelvin) 159.77 180.80 194.03 199.06 234.02 283.25 346.71 354.99 491.04 672.38 710.76 874.99 886.81 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= -0.033542 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= -2352.439850 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.135 36.951 119.992 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 46.058 Vibration 1 0.593 1.986 7.237 Vibration 2 0.597 1.972 4.354 Vibration 3 0.601 1.959 3.748 Vibration 4 0.601 1.958 3.730 Vibration 5 0.606 1.943 3.312 Vibration 6 0.607 1.940 3.251 Vibration 7 0.611 1.927 3.011 Vibration 8 0.613 1.919 2.876 Vibration 9 0.614 1.915 2.827 Vibration 10 0.623 1.888 2.519 Vibration 11 0.636 1.844 2.162 Vibration 12 0.658 1.778 1.796 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 1.263 0.673 Vibration 17 0.967 1.015 0.436 Vibration 18 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.267921D+16 15.428007 35.524300 Total V=0 0.748022D+20 19.873914 45.761379 Vib (Bot) 0.101683D+02 1.007248 2.319275 Vib (Bot) 1 0.140320D+02 1.147120 2.641342 Vib (Bot) 2 0.326463D+01 0.513834 1.183145 Vib (Bot) 3 0.239095D+01 0.378570 0.871689 Vib (Bot) 4 0.236831D+01 0.374439 0.862177 Vib (Bot) 5 0.190513D+01 0.279925 0.644551 Vib (Bot) 6 0.184394D+01 0.265747 0.611906 Vib (Bot) 7 0.162408D+01 0.210609 0.484944 Vib (Bot) 8 0.150982D+01 0.178925 0.411989 Vib (Bot) 9 0.147035D+01 0.167420 0.385499 Vib (Bot) 10 0.124192D+01 0.094093 0.216656 Vib (Bot) 11 0.101404D+01 0.006055 0.013943 Vib (Bot) 12 0.813326D+00 -0.089736 -0.206624 Vib (Bot) 13 0.792260D+00 -0.101132 -0.232866 Vib (Bot) 14 0.543617D+00 -0.264707 -0.609510 Vib (Bot) 15 0.361744D+00 -0.441599 -1.016819 Vib (Bot) 16 0.334461D+00 -0.475655 -1.095235 Vib (Bot) 17 0.243470D+00 -0.613555 -1.412762 Vib (Bot) 18 0.238174D+00 -0.623105 -1.434753 Vib (V=0) 0.283893D+06 5.453155 12.556354 Vib (V=0) 1 0.145409D+02 1.162592 2.676967 Vib (V=0) 2 0.380269D+01 0.580091 1.335710 Vib (V=0) 3 0.294267D+01 0.468741 1.079317 Vib (V=0) 4 0.292052D+01 0.465460 1.071760 Vib (V=0) 5 0.246965D+01 0.392636 0.904077 Vib (V=0) 6 0.241053D+01 0.382113 0.879847 Vib (V=0) 7 0.219931D+01 0.342286 0.788143 Vib (V=0) 8 0.209046D+01 0.320241 0.737382 Vib (V=0) 9 0.205304D+01 0.312397 0.719320 Vib (V=0) 10 0.183879D+01 0.264532 0.609108 Vib (V=0) 11 0.163061D+01 0.212350 0.488954 Vib (V=0) 12 0.145472D+01 0.162781 0.374816 Vib (V=0) 13 0.143684D+01 0.157409 0.362449 Vib (V=0) 14 0.123859D+01 0.092929 0.213976 Vib (V=0) 15 0.111714D+01 0.048107 0.110770 Vib (V=0) 16 0.110155D+01 0.042005 0.096720 Vib (V=0) 17 0.105613D+01 0.023716 0.054609 Vib (V=0) 18 0.105383D+01 0.022770 0.052431 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.101646D+07 6.007091 13.831839 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000000086 0.000000000 0.000000000 2 13 0.000000086 0.000000000 0.000000000 3 35 0.000000000 0.000000000 -0.000010186 4 35 0.000000000 0.000000000 0.000010186 5 17 0.000002325 0.000020947 0.000000000 6 17 0.000002325 -0.000020947 0.000000000 7 17 -0.000002325 0.000020947 0.000000000 8 17 -0.000002325 -0.000020947 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020947 RMS 0.000009093 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 0.00529 0.01025 0.01523 0.01529 Eigenvalues --- 0.02030 0.02451 0.02860 0.03288 0.04714 Eigenvalues --- 0.06383 0.09878 0.11508 0.15672 0.25841 Eigenvalues --- 0.28464 0.41378 0.42355 Angle between quadratic step and forces= 48.25 degrees. ClnCor: largest displacement from symmetrization is 2.12D-10 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 5.96D-27 for atom 3. 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 -3.27572 0.00000 0.00000 -0.00002 -0.00002 -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 3.27572 0.00000 0.00000 0.00002 0.00002 3.27574 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 3.37622 -0.00001 0.00000 -0.00007 -0.00007 3.37616 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -3.37622 0.00001 0.00000 0.00007 0.00007 -3.37616 X5 -5.20158 0.00000 0.00000 0.00058 0.00058 -5.20099 Y5 3.45551 0.00002 0.00000 0.00044 0.00044 3.45595 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -5.20158 0.00000 0.00000 0.00058 0.00058 -5.20099 Y6 -3.45551 -0.00002 0.00000 -0.00044 -0.00044 -3.45595 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 5.20158 0.00000 0.00000 -0.00058 -0.00058 5.20099 Y7 3.45551 0.00002 0.00000 0.00044 0.00044 3.45595 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 5.20158 0.00000 0.00000 -0.00058 -0.00058 5.20099 Y8 -3.45551 -0.00002 0.00000 -0.00044 -0.00044 -3.45595 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000583 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-2.163402D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-011|Freq|RB3LYP|Gen|Al2Br2Cl4|AV4217|16 -May-2019|0||# freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=read||br bridging freq||0,1|Al,-1.733437,0.,0.|Al,1.733437,0., 0.|Br,0.,0.,1.786621|Br,0.,0.,-1.786621|Cl,-2.752556,1.828578,0.|Cl,-2 .752556,-1.828578,0.|Cl,2.752556,1.828578,0.|Cl,2.752556,-1.828578,0.| |Version=EM64W-G09RevD.01|State=1-AG|HF=-2352.406308|RMSD=4.504e-009|R MSF=9.093e-006|ZeroPoint=0.0096657|Thermal=0.0225262|Dipole=0.,0.,0.|D ipoleDeriv=2.2637648,0.,0.,0.,1.8893121,0.,0.,0.,1.3912181,2.2637648,0 .,0.,0.,1.889312,0.,0.,0.,1.3912181,-1.0009355,0.,0.,0.,-0.2779454,0., 0.,0.,-0.7370713,-1.0009355,0.,0.,0.,-0.2779454,0.,0.,0.,-0.7370713,-0 .6314146,0.2488985,0.,0.3668836,-0.8056833,0.,0.,0.,-0.3270734,-0.6314 146,-0.2488985,0.,-0.3668836,-0.8056833,0.,0.,0.,-0.3270734,-0.6314146 ,-0.2488985,0.,-0.3668836,-0.8056833,0.,0.,0.,-0.3270734,-0.6314146,0. 2488985,0.,0.3668836,-0.8056833,0.,0.,0.,-0.3270734|Polar=125.3794103, 0.,105.3633618,0.,0.,90.440552|PG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(C l4)]|NImag=0||0.14507317,0.,0.26258811,0.,0.,0.06598058,-0.01548808,0. ,0.,0.14507317,0.,0.00521338,0.,0.,0.26258811,0.,0.,0.03220255,0.,0.,0 .06598058,-0.02298651,0.,-0.00967113,-0.02298651,0.,0.00967113,0.05670 516,0.,-0.00764610,0.,0.,-0.00764610,0.,0.,0.01366340,-0.01897221,0.,- 0.03549080,0.01897221,0.,-0.03549080,0.,0.,0.08439254,-0.02298651,0.,0 .00967113,-0.02298651,0.,-0.00967113,0.00649897,0.,0.,0.05670516,0.,-0 .00764610,0.,0.,-0.00764610,0.,0.,0.00297340,0.,0.,0.01366340,0.018972 21,0.,-0.03549080,-0.01897221,0.,-0.03549080,0.,0.,-0.01642871,0.,0.,0 .08439254,-0.04455057,0.06411160,0.,0.00274453,-0.00000082,0.,-0.00430 778,0.00372903,-0.00224818,-0.00430778,0.00372903,0.00224818,0.0493504 4,0.06141396,-0.12489229,0.,-0.00222000,-0.00136236,0.,0.00349380,-0.0 0033615,0.00068252,0.00349380,-0.00033615,-0.00068252,-0.06943896,0.13 380120,0.,0.,-0.00896110,0.,0.,-0.00463966,-0.00510938,0.00261076,0.00 075444,0.00510938,-0.00261076,0.00075444,0.,0.,0.00793235,-0.04455057, -0.06411160,0.,0.00274453,0.00000082,0.,-0.00430778,-0.00372903,-0.002 24818,-0.00430778,-0.00372903,0.00224818,0.00240251,0.00213263,0.,0.04 935044,-0.06141396,-0.12489229,0.,0.00222000,-0.00136236,0.,-0.0034938 0,-0.00033615,-0.00068252,-0.00349380,-0.00033615,0.00068252,-0.002132 63,-0.00771677,0.,0.06943896,0.13380120,0.,0.,-0.00896110,0.,0.,-0.004 63966,-0.00510938,-0.00261076,0.00075444,0.00510938,0.00261076,0.00075 444,0.,0.,0.00277369,0.,0.,0.00793235,0.00274453,0.00000082,0.,-0.0445 5057,-0.06411160,0.,-0.00430778,-0.00372903,0.00224818,-0.00430778,-0. 00372903,-0.00224818,-0.00068382,0.00056101,0.,-0.00064753,-0.00056377 ,0.,0.04935044,0.00222000,-0.00136236,0.,-0.06141396,-0.12489229,0.,-0 .00349380,-0.00033615,0.00068252,-0.00349380,-0.00033615,-0.00068252,- 0.00056101,0.00098866,0.,-0.00056377,-0.00014614,0.,0.06943896,0.13380 120,0.,0.,-0.00463966,0.,0.,-0.00896110,0.00510938,0.00261076,0.000754 44,-0.00510938,-0.00261076,0.00075444,0.,0.,0.00062684,0.,0.,0.0007589 9,0.,0.,0.00793235,0.00274453,-0.00000082,0.,-0.04455057,0.06411160,0. ,-0.00430778,0.00372903,0.00224818,-0.00430778,0.00372903,-0.00224818, -0.00064753,0.00056377,0.,-0.00068382,-0.00056101,0.,0.00240251,-0.002 13263,0.,0.04935044,-0.00222000,-0.00136236,0.,0.06141396,-0.12489229, 0.,0.00349380,-0.00033615,-0.00068252,0.00349380,-0.00033615,0.0006825 2,0.00056377,-0.00014614,0.,0.00056101,0.00098866,0.,0.00213263,-0.007 71677,0.,-0.06943896,0.13380120,0.,0.,-0.00463966,0.,0.,-0.00896110,0. 00510938,-0.00261076,0.00075444,-0.00510938,0.00261076,0.00075444,0.,0 .,0.00075899,0.,0.,0.00062684,0.,0.,0.00277369,0.,0.,0.00793235||0.000 00009,0.,0.,-0.00000009,0.,0.,0.,0.,0.00001019,0.,0.,-0.00001019,-0.00 000233,-0.00002095,0.,-0.00000233,0.00002095,0.,0.00000233,-0.00002095 ,0.,0.00000233,0.00002095,0.|||@ MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 18:21:52 2019.