Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5348. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ard16\MO_lab\project\ATRD16_ISOMER5_gen4_freq1.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; ---------------- BR2 bridging opt ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br 0. 0. 1.78658 Br 0. 0. -1.78658 Cl -2.75228 1.82883 0. Cl -2.75228 -1.82883 0. Al -1.73348 0. 0. Al 1.73348 0. 0. Cl 2.75228 1.82883 0. Cl 2.75228 -1.82883 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 35 0 0.000000 0.000000 1.786581 2 35 0 0.000000 0.000000 -1.786581 3 17 0 -2.752275 1.828831 0.000000 4 17 0 -2.752275 -1.828831 0.000000 5 13 0 -1.733484 0.000000 0.000000 6 13 0 1.733484 0.000000 0.000000 7 17 0 2.752275 1.828831 0.000000 8 17 0 2.752275 -1.828831 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.573162 0.000000 3 Cl 3.756529 3.756529 0.000000 4 Cl 3.756529 3.756529 3.657662 0.000000 5 Al 2.489345 2.489345 2.093456 2.093456 0.000000 6 Al 2.489345 2.489345 4.844240 4.844240 3.466968 7 Cl 3.756529 3.756529 5.504550 6.608976 4.844240 8 Cl 3.756529 3.756529 6.608976 5.504550 4.844240 6 7 8 6 Al 0.000000 7 Cl 2.093456 0.000000 8 Cl 2.093456 3.657662 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 35 0 0.000000 0.000000 1.786581 2 35 0 0.000000 0.000000 -1.786581 3 17 0 -2.752275 1.828831 0.000000 4 17 0 -2.752275 -1.828831 0.000000 5 13 0 -1.733484 0.000000 0.000000 6 13 0 1.733484 0.000000 0.000000 7 17 0 2.752275 1.828831 0.000000 8 17 0 2.752275 -1.828831 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201380 0.2991211 0.2928867 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 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 2 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 13 No pseudopotential on this center. 6 13 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 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 **** 2 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 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 750.0272364005 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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) = -2352.40630798 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= 3.66D-06 4.56D-04. 10 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= 4.05D-11 1.32D-06. 3 vectors produced by pass 8 Test12= 3.15D-14 8.33D-09 XBig12= 1.01D-13 7.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 89 with 12 vectors. Isotropic polarizability for W= 0.000000 107.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2G) (B2U) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B1G) (B2U) (AG) (B3G) (B3U) (AU) (B3U) (B2G) (B1U) (B3G) (AG) (AU) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (AG) (B1G) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53735-101.53735-101.53734-101.53734 -56.15906 Alpha occ. eigenvalues -- -56.15906 -9.47114 -9.47112 -9.47110 -9.47109 Alpha occ. eigenvalues -- -7.23078 -7.23077 -7.23075 -7.23075 -7.22607 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22604 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22586 -7.22585 -4.24815 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85443 -0.84201 -0.83147 -0.83135 -0.83025 Alpha occ. eigenvalues -- -0.82359 -0.49395 -0.48451 -0.43058 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40560 -0.40316 -0.38052 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35835 -0.35661 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34690 -0.34240 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06867 -0.06246 -0.03018 0.01473 0.01665 Alpha virt. eigenvalues -- 0.02757 0.02921 0.04715 0.08945 0.11972 Alpha virt. eigenvalues -- 0.13534 0.14951 0.16251 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21436 0.32017 0.32839 0.32972 0.33800 Alpha virt. eigenvalues -- 0.34030 0.34116 0.34780 0.41248 0.43200 Alpha virt. eigenvalues -- 0.43428 0.43574 0.45082 0.45510 0.46125 Alpha virt. eigenvalues -- 0.48467 0.50128 0.50686 0.53933 0.55140 Alpha virt. eigenvalues -- 0.55991 0.57300 0.59706 0.60593 0.61069 Alpha virt. eigenvalues -- 0.61896 0.62566 0.62891 0.64004 0.67435 Alpha virt. eigenvalues -- 0.68134 0.68424 0.79571 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85404 0.85560 Alpha virt. eigenvalues -- 0.86535 0.89334 0.90278 0.91713 0.92672 Alpha virt. eigenvalues -- 0.94964 0.95381 0.98986 1.01983 1.20468 Alpha virt. eigenvalues -- 1.21261 1.27166 1.27695 19.05606 19.81314 Molecular Orbital Coefficients: 1 2 3 4 5 (B1G)--O (B3U)--O (AG)--O (B2U)--O (AG)--O Eigenvalues -- -101.53735-101.53735-101.53734-101.53734 -56.15906 1 1 Br 1S 0.00000 0.00000 -0.00003 0.00000 -0.00008 2 2S 0.00000 0.00000 0.00024 0.00000 0.00023 3 3PX 0.00000 0.00016 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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 2.10138 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 -0.07786 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 0.97417 114 3PY 0.00000 0.00000 0.00000 0.88666 115 3PZ -0.10928 0.00000 0.00000 0.00000 1.00566 116 4S 0.00000 0.40530 0.00000 0.00000 0.00000 117 4PX 0.00000 0.00000 0.29203 0.00000 0.00000 118 4PY 0.00000 0.00000 0.00000 0.22312 0.00000 119 4PZ -0.01626 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 0.24136 117 4PX 0.00000 0.23124 118 4PY 0.00000 0.00000 0.15189 119 4PZ 0.00000 0.00000 0.00000 0.28573 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 Br 1S 0.48297 2 2S 1.48987 3 3PX 0.88744 4 3PY 1.01215 5 3PZ 0.90874 6 4PX 0.69407 7 4PY 0.90881 8 4PZ 0.73988 9 2 Br 1S 0.48297 10 2S 1.48987 11 3PX 0.88744 12 3PY 1.01215 13 3PZ 0.90874 14 4PX 0.69407 15 4PY 0.90881 16 4PZ 0.73988 17 3 Cl 1S 1.99965 18 2S 1.99703 19 2PX 1.99115 20 2PY 1.99035 21 2PZ 1.99164 22 3S 1.40971 23 3PX 1.22964 24 3PY 1.15303 25 3PZ 1.25936 26 4S 0.52434 27 4PX 0.55400 28 4PY 0.43499 29 4PZ 0.63696 30 5D 0 0.00176 31 5D+1 0.00062 32 5D-1 0.00159 33 5D+2 0.00299 34 5D-2 0.00451 35 4 Cl 1S 1.99965 36 2S 1.99703 37 2PX 1.99115 38 2PY 1.99035 39 2PZ 1.99164 40 3S 1.40971 41 3PX 1.22964 42 3PY 1.15303 43 3PZ 1.25936 44 4S 0.52434 45 4PX 0.55400 46 4PY 0.43499 47 4PZ 0.63696 48 5D 0 0.00176 49 5D+1 0.00062 50 5D-1 0.00159 51 5D+2 0.00299 52 5D-2 0.00451 53 5 Al 1S 1.99970 54 2S 1.99563 55 2PX 1.98736 56 2PY 1.98852 57 2PZ 1.98723 58 3S 0.83023 59 3PX 0.42106 60 3PY 0.51069 61 3PZ 0.34424 62 4S -0.02758 63 4PX 0.05898 64 4PY 0.03880 65 4PZ 0.04674 66 5D 0 0.03805 67 5D+1 0.07201 68 5D-1 0.04863 69 5D+2 0.08348 70 5D-2 0.08569 71 6 Al 1S 1.99970 72 2S 1.99563 73 2PX 1.98736 74 2PY 1.98852 75 2PZ 1.98723 76 3S 0.83023 77 3PX 0.42106 78 3PY 0.51069 79 3PZ 0.34424 80 4S -0.02758 81 4PX 0.05898 82 4PY 0.03880 83 4PZ 0.04674 84 5D 0 0.03805 85 5D+1 0.07201 86 5D-1 0.04863 87 5D+2 0.08348 88 5D-2 0.08569 89 7 Cl 1S 1.99965 90 2S 1.99703 91 2PX 1.99115 92 2PY 1.99035 93 2PZ 1.99164 94 3S 1.40971 95 3PX 1.22964 96 3PY 1.15303 97 3PZ 1.25936 98 4S 0.52434 99 4PX 0.55400 100 4PY 0.43499 101 4PZ 0.63696 102 5D 0 0.00176 103 5D+1 0.00062 104 5D-1 0.00159 105 5D+2 0.00299 106 5D-2 0.00451 107 8 Cl 1S 1.99965 108 2S 1.99703 109 2PX 1.99115 110 2PY 1.99035 111 2PZ 1.99164 112 3S 1.40971 113 3PX 1.22964 114 3PY 1.15303 115 3PZ 1.25936 116 4S 0.52434 117 4PX 0.55400 118 4PY 0.43499 119 4PZ 0.63696 120 5D 0 0.00176 121 5D+1 0.00062 122 5D-1 0.00159 123 5D+2 0.00299 124 5D-2 0.00451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.815854 -0.047327 -0.017819 -0.017819 0.213343 0.213343 2 Br -0.047327 6.815854 -0.017819 -0.017819 0.213343 0.213343 3 Cl -0.017819 -0.017819 16.828091 -0.017299 0.412323 -0.004219 4 Cl -0.017819 -0.017819 -0.017299 16.828091 0.412323 -0.004219 5 Al 0.213343 0.213343 0.412323 0.412323 11.303483 -0.036923 6 Al 0.213343 0.213343 -0.004219 -0.004219 -0.036923 11.303483 7 Cl -0.017819 -0.017819 0.000047 -0.000001 -0.004219 0.412323 8 Cl -0.017819 -0.017819 -0.000001 0.000047 -0.004219 0.412323 7 8 1 Br -0.017819 -0.017819 2 Br -0.017819 -0.017819 3 Cl 0.000047 -0.000001 4 Cl -0.000001 0.000047 5 Al -0.004219 -0.004219 6 Al 0.412323 0.412323 7 Cl 16.828091 -0.017299 8 Cl -0.017299 16.828091 Mulliken charges: 1 1 Br -0.123939 2 Br -0.123939 3 Cl -0.183304 4 Cl -0.183304 5 Al 0.490547 6 Al 0.490547 7 Cl -0.183304 8 Cl -0.183304 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.123939 2 Br -0.123939 3 Cl -0.183304 4 Cl -0.183304 5 Al 0.490547 6 Al 0.490547 7 Cl -0.183304 8 Cl -0.183304 APT charges: 1 1 Br -0.671998 2 Br -0.671998 3 Cl -0.588051 4 Cl -0.588051 5 Al 1.848099 6 Al 1.848099 7 Cl -0.588051 8 Cl -0.588051 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Br -0.671998 2 Br -0.671998 3 Cl -0.588051 4 Cl -0.588051 5 Al 1.848099 6 Al 1.848099 7 Cl -0.588051 8 Cl -0.588051 Electronic spatial extent (au): = 3338.5887 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= -115.7039 YY= -114.1687 ZZ= -104.1862 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3509 YY= -2.8158 ZZ= 7.1667 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= -2991.2769 YYYY= -1155.0074 ZZZZ= -708.5562 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -710.1980 XXZZ= -580.3209 YYZZ= -317.4733 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.500272364005D+02 E-N=-7.084729436216D+03 KE= 2.329846207669D+03 Symmetry AG KE= 6.165032291382D+02 Symmetry B1G KE= 4.348496857599D+02 Symmetry B2G KE= 6.651087697524D+01 Symmetry B3G KE= 4.698315732486D+01 Symmetry AU KE= 4.561554358311D+01 Symmetry B1U KE= 6.739553071906D+01 Symmetry B2U KE= 4.361651206861D+02 Symmetry B3U KE= 6.158230634823D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B1G)--O -101.537354 137.059457 2 (B3U)--O -101.537349 137.060153 3 (AG)--O -101.537339 137.061526 4 (B2U)--O -101.537337 137.061846 5 (AG)--O -56.159060 79.223571 6 (B3U)--O -56.159055 79.224092 7 (B1G)--O -9.471142 21.702456 8 (B3U)--O -9.471122 21.704658 9 (AG)--O -9.471095 21.708180 10 (B2U)--O -9.471094 21.708681 11 (B2U)--O -7.230776 20.533609 12 (B1G)--O -7.230773 20.533986 13 (B3U)--O -7.230754 20.536787 14 (AG)--O -7.230753 20.537087 15 (B2G)--O -7.226067 20.544118 16 (B1U)--O -7.226062 20.545023 17 (B3G)--O -7.226041 20.548592 18 (AU)--O -7.226037 20.549278 19 (B3U)--O -7.225880 20.541848 20 (AG)--O -7.225861 20.545283 21 (B2U)--O -7.225858 20.545770 22 (B1G)--O -7.225850 20.546886 23 (AG)--O -4.248148 10.837578 24 (B3U)--O -4.248145 10.838489 25 (B1U)--O -2.802252 9.814949 26 (B2G)--O -2.802251 9.815651 27 (B3U)--O -2.801424 9.807238 28 (AG)--O -2.801422 9.807360 29 (B1G)--O -2.799252 9.803326 30 (B2U)--O -2.799243 9.804501 31 (AG)--O -0.854433 1.559813 32 (B3U)--O -0.842013 2.989413 33 (B2U)--O -0.831473 3.117403 34 (B1G)--O -0.831347 3.119794 35 (AG)--O -0.830252 1.915150 36 (B1U)--O -0.823592 0.484331 37 (B3U)--O -0.493949 1.509534 38 (AG)--O -0.484508 1.326260 39 (B2G)--O -0.430583 0.845240 40 (AG)--O -0.425748 1.626386 41 (B2U)--O -0.418121 1.816360 42 (B1G)--O -0.405595 2.324971 43 (B3U)--O -0.403156 1.619453 44 (B1U)--O -0.380517 1.064204 45 (B3G)--O -0.370616 1.104188 46 (B2U)--O -0.369162 1.419249 47 (AG)--O -0.358347 2.103422 48 (B1U)--O -0.356613 1.789259 49 (B3U)--O -0.354712 2.079866 50 (AU)--O -0.349424 2.258494 51 (B2G)--O -0.346900 2.050429 52 (B1G)--O -0.342395 2.333967 53 (B3G)--O -0.337885 1.838799 54 (B2U)--O -0.335000 2.075142 55 (AG)--V -0.068666 1.796169 56 (B3U)--V -0.062461 2.029801 57 (B1U)--V -0.030184 1.267136 58 (B3U)--V 0.014727 1.223656 59 (AG)--V 0.016655 1.195629 60 (B2G)--V 0.027573 1.407179 61 (B2U)--V 0.029215 1.020293 62 (B1G)--V 0.047148 1.171098 63 (AG)--V 0.089450 1.056945 64 (B2G)--V 0.119721 0.917107 65 (B3U)--V 0.135342 1.420053 66 (B1U)--V 0.149508 1.063183 67 (B2U)--V 0.162513 1.587443 68 (AG)--V 0.179299 1.404681 69 (B1G)--V 0.181881 1.570897 70 (B3U)--V 0.214362 1.032256 71 (AG)--V 0.320166 1.371033 72 (B1G)--V 0.328393 1.617209 73 (B2U)--V 0.329724 1.722285 74 (AG)--V 0.338004 1.750340 75 (B3G)--V 0.340303 1.718007 76 (B3U)--V 0.341159 1.699374 77 (AU)--V 0.347803 1.665490 78 (B3U)--V 0.412476 1.499919 79 (B2G)--V 0.431998 1.395472 80 (B1U)--V 0.434283 1.593132 81 (B3G)--V 0.435743 1.823201 82 (AG)--V 0.450819 1.562385 83 (AU)--V 0.455102 2.429710 84 (B2U)--V 0.461251 2.318159 85 (B1G)--V 0.484671 2.624900 86 (AG)--V 0.501276 2.452674 87 (B1U)--V 0.506863 1.998354 88 (B3U)--V 0.539333 1.920030 89 (B2G)--V 0.551399 2.525392 90 (B3G)--V 0.559912 1.819980 91 (B2U)--V 0.572999 2.114374 92 (B3U)--V 0.597062 2.680593 93 (AG)--V 0.605933 2.533025 94 (B1G)--V 0.610688 2.892035 95 (B2U)--V 0.618962 3.329269 96 (B2G)--V 0.625659 1.476121 97 (B1U)--V 0.628909 1.895575 98 (B3U)--V 0.640044 2.655820 99 (B2U)--V 0.674354 2.084408 100 (AG)--V 0.681344 2.773581 101 (B1G)--V 0.684245 3.131700 102 (B3U)--V 0.795707 2.267764 103 (AU)--V 0.849459 2.625239 104 (B2U)--V 0.850022 2.628190 105 (B3G)--V 0.850792 2.622901 106 (B1G)--V 0.852196 2.628867 107 (B2G)--V 0.853030 2.627888 108 (B1U)--V 0.854044 2.627599 109 (AG)--V 0.855603 2.634158 110 (B3U)--V 0.865355 2.635080 111 (B2U)--V 0.893340 2.728961 112 (B1G)--V 0.902777 2.790286 113 (B1U)--V 0.917133 2.675262 114 (B2G)--V 0.926725 2.686241 115 (AU)--V 0.949635 2.646651 116 (B3G)--V 0.953812 2.639070 117 (AG)--V 0.989857 2.754166 118 (B3U)--V 1.019832 2.723091 119 (AG)--V 1.204676 3.084681 120 (B3U)--V 1.212608 3.096345 121 (B1G)--V 1.271661 3.219590 122 (B2U)--V 1.276955 3.210027 123 (B1U)--V 19.056064 4.371951 124 (AG)--V 19.813143 4.448641 Total kinetic energy from orbitals= 2.329846207669D+03 Exact polarizability: 125.368 0.000 105.380 0.000 0.000 90.437 Approx polarizability: 155.099 0.000 148.818 0.000 0.000 133.311 ******************************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: BR2 bridging opt 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 Br 1 S Val( 4S) 1.86914 -0.75353 2 Br 1 S Ryd( 5S) 0.00016 19.06338 3 Br 1 px Val( 4p) 1.71280 -0.36803 4 Br 1 px Ryd( 5p) 0.00009 0.65746 5 Br 1 py Val( 4p) 1.94912 -0.35543 6 Br 1 py Ryd( 5p) 0.00014 0.54971 7 Br 1 pz Val( 4p) 1.79456 -0.37434 8 Br 1 pz Ryd( 5p) 0.00024 0.60003 9 Br 2 S Val( 4S) 1.86914 -0.75353 10 Br 2 S Ryd( 5S) 0.00016 19.06338 11 Br 2 px Val( 4p) 1.71280 -0.36803 12 Br 2 px Ryd( 5p) 0.00009 0.65746 13 Br 2 py Val( 4p) 1.94912 -0.35543 14 Br 2 py Ryd( 5p) 0.00014 0.54971 15 Br 2 pz Val( 4p) 1.79456 -0.37434 16 Br 2 pz Ryd( 5p) 0.00024 0.60003 17 Cl 3 S Cor( 1S) 2.00000 -100.78220 18 Cl 3 S Cor( 2S) 1.99977 -9.87003 19 Cl 3 S Val( 3S) 1.88503 -1.10054 20 Cl 3 S Ryd( 4S) 0.00043 0.65669 21 Cl 3 px Cor( 2p) 1.99997 -7.22321 22 Cl 3 px Val( 3p) 1.88010 -0.34984 23 Cl 3 px Ryd( 4p) 0.00057 0.55111 24 Cl 3 py Cor( 2p) 1.99995 -7.22540 25 Cl 3 py Val( 3p) 1.79017 -0.36883 26 Cl 3 py Ryd( 4p) 0.00118 0.49526 27 Cl 3 pz Cor( 2p) 1.99999 -7.22227 28 Cl 3 pz Val( 3p) 1.92216 -0.34249 29 Cl 3 pz Ryd( 4p) 0.00044 0.50599 30 Cl 3 dxy Ryd( 3d) 0.00320 0.94165 31 Cl 3 dxz Ryd( 3d) 0.00044 0.85418 32 Cl 3 dyz Ryd( 3d) 0.00122 0.86384 33 Cl 3 dx2y2 Ryd( 3d) 0.00222 0.89920 34 Cl 3 dz2 Ryd( 3d) 0.00121 0.89002 35 Cl 4 S Cor( 1S) 2.00000 -100.78220 36 Cl 4 S Cor( 2S) 1.99977 -9.87003 37 Cl 4 S Val( 3S) 1.88503 -1.10054 38 Cl 4 S Ryd( 4S) 0.00043 0.65669 39 Cl 4 px Cor( 2p) 1.99997 -7.22321 40 Cl 4 px Val( 3p) 1.88010 -0.34984 41 Cl 4 px Ryd( 4p) 0.00057 0.55111 42 Cl 4 py Cor( 2p) 1.99995 -7.22540 43 Cl 4 py Val( 3p) 1.79017 -0.36883 44 Cl 4 py Ryd( 4p) 0.00118 0.49526 45 Cl 4 pz Cor( 2p) 1.99999 -7.22227 46 Cl 4 pz Val( 3p) 1.92216 -0.34249 47 Cl 4 pz Ryd( 4p) 0.00044 0.50599 48 Cl 4 dxy Ryd( 3d) 0.00320 0.94165 49 Cl 4 dxz Ryd( 3d) 0.00044 0.85418 50 Cl 4 dyz Ryd( 3d) 0.00122 0.86384 51 Cl 4 dx2y2 Ryd( 3d) 0.00222 0.89920 52 Cl 4 dz2 Ryd( 3d) 0.00121 0.89002 53 Al 5 S Cor( 1S) 2.00000 -55.58456 54 Al 5 S Cor( 2S) 1.99963 -4.78839 55 Al 5 S Val( 3S) 0.63827 -0.23638 56 Al 5 S Ryd( 4S) 0.00157 0.19029 57 Al 5 px Cor( 2p) 1.99994 -2.79873 58 Al 5 px Val( 3p) 0.33048 -0.04497 59 Al 5 px Ryd( 4p) 0.00487 0.21853 60 Al 5 py Cor( 2p) 1.99997 -2.79516 61 Al 5 py Val( 3p) 0.33160 -0.03524 62 Al 5 py Ryd( 4p) 0.00782 0.17622 63 Al 5 pz Cor( 2p) 1.99994 -2.80050 64 Al 5 pz Val( 3p) 0.32323 -0.05252 65 Al 5 pz Ryd( 4p) 0.00532 0.18556 66 Al 5 dxy Ryd( 3d) 0.01346 0.63594 67 Al 5 dxz Ryd( 3d) 0.01188 0.54362 68 Al 5 dyz Ryd( 3d) 0.00952 0.45207 69 Al 5 dx2y2 Ryd( 3d) 0.01492 0.53629 70 Al 5 dz2 Ryd( 3d) 0.00524 0.51756 71 Al 6 S Cor( 1S) 2.00000 -55.58456 72 Al 6 S Cor( 2S) 1.99963 -4.78839 73 Al 6 S Val( 3S) 0.63827 -0.23638 74 Al 6 S Ryd( 4S) 0.00157 0.19029 75 Al 6 px Cor( 2p) 1.99994 -2.79873 76 Al 6 px Val( 3p) 0.33048 -0.04497 77 Al 6 px Ryd( 4p) 0.00487 0.21853 78 Al 6 py Cor( 2p) 1.99997 -2.79516 79 Al 6 py Val( 3p) 0.33160 -0.03524 80 Al 6 py Ryd( 4p) 0.00782 0.17622 81 Al 6 pz Cor( 2p) 1.99994 -2.80050 82 Al 6 pz Val( 3p) 0.32323 -0.05252 83 Al 6 pz Ryd( 4p) 0.00532 0.18556 84 Al 6 dxy Ryd( 3d) 0.01346 0.63594 85 Al 6 dxz Ryd( 3d) 0.01188 0.54362 86 Al 6 dyz Ryd( 3d) 0.00952 0.45207 87 Al 6 dx2y2 Ryd( 3d) 0.01492 0.53629 88 Al 6 dz2 Ryd( 3d) 0.00524 0.51756 89 Cl 7 S Cor( 1S) 2.00000 -100.78220 90 Cl 7 S Cor( 2S) 1.99977 -9.87003 91 Cl 7 S Val( 3S) 1.88503 -1.10054 92 Cl 7 S Ryd( 4S) 0.00043 0.65669 93 Cl 7 px Cor( 2p) 1.99997 -7.22321 94 Cl 7 px Val( 3p) 1.88010 -0.34984 95 Cl 7 px Ryd( 4p) 0.00057 0.55111 96 Cl 7 py Cor( 2p) 1.99995 -7.22540 97 Cl 7 py Val( 3p) 1.79017 -0.36883 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) 1.92216 -0.34249 101 Cl 7 pz Ryd( 4p) 0.00044 0.50599 102 Cl 7 dxy Ryd( 3d) 0.00320 0.94165 103 Cl 7 dxz Ryd( 3d) 0.00044 0.85418 104 Cl 7 dyz Ryd( 3d) 0.00122 0.86384 105 Cl 7 dx2y2 Ryd( 3d) 0.00222 0.89920 106 Cl 7 dz2 Ryd( 3d) 0.00121 0.89002 107 Cl 8 S Cor( 1S) 2.00000 -100.78220 108 Cl 8 S Cor( 2S) 1.99977 -9.87003 109 Cl 8 S Val( 3S) 1.88503 -1.10054 110 Cl 8 S Ryd( 4S) 0.00043 0.65669 111 Cl 8 px Cor( 2p) 1.99997 -7.22321 112 Cl 8 px Val( 3p) 1.88010 -0.34984 113 Cl 8 px Ryd( 4p) 0.00057 0.55111 114 Cl 8 py Cor( 2p) 1.99995 -7.22540 115 Cl 8 py Val( 3p) 1.79017 -0.36883 116 Cl 8 py Ryd( 4p) 0.00118 0.49526 117 Cl 8 pz Cor( 2p) 1.99999 -7.22227 118 Cl 8 pz Val( 3p) 1.92216 -0.34249 119 Cl 8 pz Ryd( 4p) 0.00044 0.50599 120 Cl 8 dxy Ryd( 3d) 0.00320 0.94165 121 Cl 8 dxz Ryd( 3d) 0.00044 0.85418 122 Cl 8 dyz Ryd( 3d) 0.00122 0.86384 123 Cl 8 dx2y2 Ryd( 3d) 0.00222 0.89920 124 Cl 8 dz2 Ryd( 3d) 0.00121 0.89002 [ 56 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Br 1 -0.32625 28.00000 7.32562 0.00063 35.32625 Br 2 -0.32625 28.00000 7.32562 0.00063 35.32625 Cl 3 -0.48805 9.99968 7.47745 0.01091 17.48805 Cl 4 -0.48805 9.99968 7.47745 0.01091 17.48805 Al 5 1.30235 9.99947 1.62358 0.07460 11.69765 Al 6 1.30235 9.99947 1.62358 0.07460 11.69765 Cl 7 -0.48805 9.99968 7.47745 0.01091 17.48805 Cl 8 -0.48805 9.99968 7.47745 0.01091 17.48805 ======================================================================= * Total * 0.00000 115.99767 47.80819 0.19414 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99767 ( 99.9961% of 60) Valence 47.80819 ( 99.6004% of 48) Natural Minimal Basis 163.80586 ( 99.8816% of 164) Natural Rydberg Basis 0.19414 ( 0.1184% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Br 1 [core]4S( 1.87)4p( 5.46) Br 2 [core]4S( 1.87)4p( 5.46) Cl 3 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 4 [core]3S( 1.89)3p( 5.59)3d( 0.01) Al 5 [core]3S( 0.64)3p( 0.99)3d( 0.06)4p( 0.02) Al 6 [core]3S( 0.64)3p( 0.99)3d( 0.06)4p( 0.02) Cl 7 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 8 [core]3S( 1.89)3p( 5.59)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 162.95515 1.04485 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 46.95750 ( 97.828% of 48) ================== ============================ Total Lewis 162.95515 ( 99.363% of 164) ----------------------------------------------------- Valence non-Lewis 0.86401 ( 0.527% of 164) Rydberg non-Lewis 0.18084 ( 0.110% of 164) ================== ============================ Total non-Lewis 1.04485 ( 0.637% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96180) BD ( 1)Br 1 -Al 5 ( 85.60%) 0.9252*Br 1 s( 18.72%)p 4.34( 81.28%) -0.4327 0.0028 0.7071 -0.0017 0.0000 0.0000 0.5592 0.0057 ( 14.40%) 0.3794*Al 5 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 2. (1.96180) BD ( 1)Br 1 -Al 6 ( 85.60%) 0.9252*Br 1 s( 18.72%)p 4.34( 81.28%) 0.4327 -0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5592 -0.0057 ( 14.40%) 0.3794*Al 6 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 3. (1.96180) BD ( 1)Br 2 -Al 5 ( 85.60%) 0.9252*Br 2 s( 18.72%)p 4.34( 81.28%) -0.4327 0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5592 -0.0057 ( 14.40%) 0.3794*Al 5 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 4. (1.96180) BD ( 1)Br 2 -Al 6 ( 85.60%) 0.9252*Br 2 s( 18.72%)p 4.34( 81.28%) 0.4327 -0.0028 0.7071 -0.0017 0.0000 0.0000 0.5592 0.0057 ( 14.40%) 0.3794*Al 6 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 5. (1.97621) BD ( 1)Cl 3 -Al 5 ( 82.79%) 0.9099*Cl 3 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 -0.5404 -0.0071 0.0000 -0.4238 0.0106 0.0000 0.7246 -0.0236 0.0000 0.0000 0.0000 0.0391 0.0000 0.0000 0.0225 0.0256 ( 17.21%) 0.4148*Al 5 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 -0.5514 0.0176 0.0000 0.4277 0.0240 0.0000 -0.6958 -0.0417 0.0000 0.0000 0.0000 0.1190 0.0000 0.0000 0.0851 0.0697 6. (1.97621) BD ( 1)Cl 4 -Al 5 ( 82.79%) 0.9099*Cl 4 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.4238 -0.0106 0.0000 0.7246 -0.0236 0.0000 0.0000 0.0000 0.0391 0.0000 0.0000 -0.0225 -0.0256 ( 17.21%) 0.4148*Al 5 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 -0.4277 -0.0240 0.0000 -0.6958 -0.0417 0.0000 0.0000 0.0000 0.1190 0.0000 0.0000 -0.0851 -0.0697 7. (1.97621) BD ( 1)Al 6 -Cl 7 ( 17.21%) 0.4148*Al 6 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.4277 0.0240 0.0000 0.6958 0.0417 0.0000 0.0000 0.0000 0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 82.79%) 0.9099*Cl 7 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 -0.4238 0.0106 0.0000 -0.7246 0.0236 0.0000 0.0000 0.0000 0.0391 0.0000 0.0000 -0.0225 -0.0256 8. (1.97621) BD ( 1)Al 6 -Cl 8 ( 17.21%) 0.4148*Al 6 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.4277 0.0240 0.0000 -0.6958 -0.0417 0.0000 0.0000 0.0000 -0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 82.79%) 0.9099*Cl 8 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 -0.4238 0.0106 0.0000 0.7246 -0.0236 0.0000 0.0000 0.0000 -0.0391 0.0000 0.0000 -0.0225 -0.0256 9. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99977) CR ( 2)Cl 3 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 11. (1.99997) CR ( 3)Cl 3 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 12. (1.99995) CR ( 4)Cl 3 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 13. (1.99999) CR ( 5)Cl 3 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 14. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99977) CR ( 2)Cl 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99997) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99995) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99999) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Al 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99962) CR ( 2)Al 5 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 21. (1.99994) CR ( 3)Al 5 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 22. (1.99997) CR ( 4)Al 5 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 23. (1.99993) CR ( 5)Al 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Al 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99962) CR ( 2)Al 6 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 26. (1.99994) CR ( 3)Al 6 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 27. (1.99997) CR ( 4)Al 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99993) CR ( 5)Al 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 29. (2.00000) CR ( 1)Cl 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99977) CR ( 2)Cl 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0001 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. (1.97897) LP ( 1)Br 1 s( 62.55%)p 0.60( 37.45%) 0.7909 0.0033 0.0000 0.0000 0.0000 0.0000 0.6120 -0.0008 40. (1.94913) LP ( 2)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0018 0.0000 0.0000 41. (1.97897) LP ( 1)Br 2 s( 62.55%)p 0.60( 37.45%) 0.7909 0.0033 0.0000 0.0000 0.0000 0.0000 -0.6120 0.0008 42. (1.94913) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0018 0.0000 0.0000 43. (1.98279) LP ( 1)Cl 3 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 0.4870 -0.0084 0.0000 0.0000 0.0000 0.0106 0.0000 0.0000 0.0073 0.0075 44. (1.93050) LP ( 2)Cl 3 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0351 0.0005 0.0000 -0.8735 -0.0096 0.0000 -0.4847 -0.0051 0.0000 0.0000 0.0000 0.0138 0.0000 0.0000 -0.0247 0.0003 45. (1.92402) LP ( 3)Cl 3 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 4 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 -0.4870 0.0084 0.0000 0.0000 0.0000 -0.0106 0.0000 0.0000 0.0073 0.0075 47. (1.93050) LP ( 2)Cl 4 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0351 0.0005 0.0000 -0.8735 -0.0096 0.0000 0.4847 0.0051 0.0000 0.0000 0.0000 -0.0138 0.0000 0.0000 -0.0247 0.0003 48. (1.92402) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0126 0.0000 0.0140 0.0248 0.0000 0.0000 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 0.4870 -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 0.65( 0.08%) 0.0000 0.0000 0.0351 0.0005 0.0000 0.8735 0.0096 0.0000 -0.4847 -0.0051 0.0000 0.0000 0.0000 -0.0138 0.0000 0.0000 -0.0247 0.0003 51. (1.92402) 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 -0.4870 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 0.65( 0.08%) 0.0000 0.0000 0.0351 0.0005 0.0000 0.8735 0.0096 0.0000 0.4847 0.0051 0.0000 0.0000 0.0000 0.0138 0.0000 0.0000 -0.0247 0.0003 54. (1.92402) LP ( 3)Cl 8 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0126 0.0000 -0.0140 0.0248 0.0000 0.0000 55. (0.00026) RY*( 1)Br 1 s( 35.87%)p 1.79( 64.13%) -0.0046 0.5989 0.0000 0.0000 0.0000 0.0000 0.0016 -0.8008 56. (0.00013) RY*( 2)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0018 1.0000 0.0000 0.0000 57. (0.00008) RY*( 3)Br 1 s( 0.00%)p 1.00(100.00%) 58. (0.00000) RY*( 4)Br 1 s( 64.13%)p 0.56( 35.87%) 59. (0.00026) RY*( 1)Br 2 s( 35.87%)p 1.79( 64.13%) -0.0046 0.5989 0.0000 0.0000 0.0000 0.0000 -0.0016 0.8008 60. (0.00013) RY*( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0018 1.0000 0.0000 0.0000 61. (0.00008) RY*( 3)Br 2 s( 0.00%)p 1.00(100.00%) 62. (0.00000) RY*( 4)Br 2 s( 64.13%)p 0.56( 35.87%) 63. (0.00044) RY*( 1)Cl 3 s( 68.05%)p 0.33( 22.38%)d 0.14( 9.57%) 0.0000 0.0000 -0.0015 0.8249 0.0000 -0.0086 0.3330 0.0000 0.0032 -0.3359 0.0000 0.0000 0.0000 -0.3066 0.0000 0.0000 0.0228 -0.0332 64. (0.00015) RY*( 2)Cl 3 s( 1.03%)p67.11( 69.23%)d28.82( 29.74%) 0.0000 0.0000 -0.0016 0.1016 0.0000 -0.0095 -0.8033 0.0000 0.0038 -0.2165 0.0000 0.0000 0.0000 -0.3274 0.0000 0.0000 0.4357 -0.0184 65. (0.00015) RY*( 3)Cl 3 s( 0.00%)p 1.00( 89.77%)d 0.11( 10.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9473 0.0000 0.3019 -0.1055 0.0000 0.0000 66. (0.00012) RY*( 4)Cl 3 s( 0.10%)p99.99( 42.54%)d99.99( 57.37%) 0.0000 0.0000 0.0001 0.0311 0.0000 0.0244 -0.3305 0.0000 0.0114 -0.5616 0.0000 0.0000 0.0000 0.3078 0.0000 0.0000 -0.6711 -0.1689 67. (0.00009) RY*( 5)Cl 3 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 68. (0.00005) RY*( 6)Cl 3 s( 2.04%)p18.04( 36.87%)d29.89( 61.08%) 69. (0.00001) RY*( 7)Cl 3 s( 0.00%)p 1.00( 1.26%)d78.64( 98.74%) 70. (0.00001) RY*( 8)Cl 3 s( 27.63%)p 0.87( 23.94%)d 1.75( 48.43%) 71. (0.00001) RY*( 9)Cl 3 s( 1.17%)p 4.62( 5.39%)d80.14( 93.45%) 72. (0.00044) RY*( 1)Cl 4 s( 68.05%)p 0.33( 22.38%)d 0.14( 9.57%) 0.0000 0.0000 -0.0015 0.8249 0.0000 -0.0086 0.3330 0.0000 -0.0032 0.3359 0.0000 0.0000 0.0000 0.3066 0.0000 0.0000 0.0228 -0.0332 73. (0.00015) RY*( 2)Cl 4 s( 1.03%)p67.11( 69.23%)d28.82( 29.74%) 0.0000 0.0000 -0.0016 0.1016 0.0000 -0.0095 -0.8033 0.0000 -0.0038 0.2165 0.0000 0.0000 0.0000 0.3274 0.0000 0.0000 0.4357 -0.0184 74. (0.00015) RY*( 3)Cl 4 s( 0.00%)p 1.00( 89.77%)d 0.11( 10.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9473 0.0000 0.3019 0.1055 0.0000 0.0000 75. (0.00012) RY*( 4)Cl 4 s( 0.10%)p99.99( 42.54%)d99.99( 57.37%) 0.0000 0.0000 0.0001 0.0311 0.0000 0.0244 -0.3305 0.0000 -0.0114 0.5616 0.0000 0.0000 0.0000 -0.3078 0.0000 0.0000 -0.6711 -0.1689 76. (0.00009) RY*( 5)Cl 4 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 77. (0.00005) RY*( 6)Cl 4 s( 2.04%)p18.04( 36.87%)d29.89( 61.08%) 78. (0.00001) RY*( 7)Cl 4 s( 0.00%)p 1.00( 1.26%)d78.64( 98.74%) 79. (0.00001) RY*( 8)Cl 4 s( 27.63%)p 0.87( 23.94%)d 1.75( 48.43%) 80. (0.00001) RY*( 9)Cl 4 s( 1.17%)p 4.62( 5.39%)d80.14( 93.45%) 81. (0.02351) RY*( 1)Al 5 s( 0.35%)p42.15( 14.94%)d99.99( 84.71%) 0.0000 0.0000 0.0347 0.0484 0.0000 -0.1985 0.3316 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8677 0.3068 82. (0.02117) RY*( 2)Al 5 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 0.3894 0.0000 0.8962 0.0000 0.0000 0.0000 83. (0.01920) RY*( 3)Al 5 s( 0.00%)p 1.00( 32.29%)d 2.10( 67.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1731 -0.5413 0.0000 0.0000 0.0000 0.8228 0.0000 0.0000 0.0000 0.0000 84. (0.00952) RY*( 4)Al 5 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 85. (0.00410) RY*( 5)Al 5 s( 5.13%)p 8.06( 41.38%)d10.42( 53.49%) 0.0000 0.0000 0.0186 0.2258 0.0000 -0.0212 0.6429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4638 0.5655 86. (0.00410) RY*( 6)Al 5 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 0.5428 0.0000 0.0000 0.0000 0.0000 87. (0.00324) RY*( 7)Al 5 s( 0.00%)p 1.00( 84.57%)d 0.18( 15.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0276 0.9192 0.0000 -0.3928 0.0000 0.0000 0.0000 88. (0.00204) RY*( 8)Al 5 s( 1.18%)p40.05( 47.13%)d43.93( 51.69%) 0.0000 0.0000 0.0108 0.1079 0.0000 -0.0664 -0.6833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0147 0.7188 89. (0.00101) RY*( 9)Al 5 s( 93.33%)p 0.01( 0.89%)d 0.06( 5.78%) 0.0000 0.0000 -0.0102 0.9660 0.0000 -0.0215 -0.0919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0592 -0.2331 90. (0.02351) RY*( 1)Al 6 s( 0.35%)p42.15( 14.94%)d99.99( 84.71%) 0.0000 0.0000 0.0347 0.0484 0.0000 0.1985 -0.3316 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8677 0.3068 91. (0.02117) RY*( 2)Al 6 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 -0.3894 0.0000 0.8962 0.0000 0.0000 0.0000 92. (0.01920) RY*( 3)Al 6 s( 0.00%)p 1.00( 32.29%)d 2.10( 67.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1731 0.5413 0.0000 0.0000 0.0000 0.8228 0.0000 0.0000 0.0000 0.0000 93. (0.00952) RY*( 4)Al 6 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 94. (0.00410) RY*( 5)Al 6 s( 5.13%)p 8.06( 41.38%)d10.42( 53.49%) 0.0000 0.0000 0.0186 0.2258 0.0000 0.0212 -0.6429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4638 0.5655 95. (0.00410) RY*( 6)Al 6 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 -0.5428 0.0000 0.0000 0.0000 0.0000 96. (0.00324) RY*( 7)Al 6 s( 0.00%)p 1.00( 84.57%)d 0.18( 15.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0276 0.9192 0.0000 0.3928 0.0000 0.0000 0.0000 97. (0.00204) RY*( 8)Al 6 s( 1.18%)p40.05( 47.13%)d43.93( 51.69%) 0.0000 0.0000 0.0108 0.1079 0.0000 0.0664 0.6833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0147 0.7188 98. (0.00101) RY*( 9)Al 6 s( 93.33%)p 0.01( 0.89%)d 0.06( 5.78%) 0.0000 0.0000 -0.0102 0.9660 0.0000 0.0215 0.0919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0592 -0.2331 99. (0.00044) RY*( 1)Cl 7 s( 68.05%)p 0.33( 22.38%)d 0.14( 9.57%) 0.0000 0.0000 -0.0015 0.8249 0.0000 0.0086 -0.3330 0.0000 0.0032 -0.3359 0.0000 0.0000 0.0000 0.3066 0.0000 0.0000 0.0228 -0.0332 100. (0.00015) RY*( 2)Cl 7 s( 1.03%)p67.11( 69.23%)d28.82( 29.74%) 0.0000 0.0000 -0.0016 0.1016 0.0000 0.0095 0.8033 0.0000 0.0038 -0.2165 0.0000 0.0000 0.0000 0.3274 0.0000 0.0000 0.4357 -0.0184 101. (0.00015) RY*( 3)Cl 7 s( 0.00%)p 1.00( 89.77%)d 0.11( 10.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9473 0.0000 -0.3019 -0.1055 0.0000 0.0000 102. (0.00012) RY*( 4)Cl 7 s( 0.10%)p99.99( 42.54%)d99.99( 57.37%) 0.0000 0.0000 0.0001 0.0311 0.0000 -0.0244 0.3305 0.0000 0.0114 -0.5616 0.0000 0.0000 0.0000 -0.3078 0.0000 0.0000 -0.6711 -0.1689 103. (0.00009) RY*( 5)Cl 7 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 104. (0.00005) RY*( 6)Cl 7 s( 2.04%)p18.04( 36.87%)d29.89( 61.08%) 105. (0.00001) RY*( 7)Cl 7 s( 0.00%)p 1.00( 1.26%)d78.64( 98.74%) 106. (0.00001) RY*( 8)Cl 7 s( 27.63%)p 0.87( 23.94%)d 1.75( 48.43%) 107. (0.00001) RY*( 9)Cl 7 s( 1.17%)p 4.62( 5.39%)d80.14( 93.45%) 108. (0.00044) RY*( 1)Cl 8 s( 68.05%)p 0.33( 22.38%)d 0.14( 9.57%) 0.0000 0.0000 -0.0015 0.8249 0.0000 0.0086 -0.3330 0.0000 -0.0032 0.3359 0.0000 0.0000 0.0000 -0.3066 0.0000 0.0000 0.0228 -0.0332 109. (0.00015) RY*( 2)Cl 8 s( 1.03%)p67.11( 69.23%)d28.82( 29.74%) 0.0000 0.0000 -0.0016 0.1016 0.0000 0.0095 0.8033 0.0000 -0.0038 0.2165 0.0000 0.0000 0.0000 -0.3274 0.0000 0.0000 0.4357 -0.0184 110. (0.00015) RY*( 3)Cl 8 s( 0.00%)p 1.00( 89.77%)d 0.11( 10.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9473 0.0000 -0.3019 0.1055 0.0000 0.0000 111. (0.00012) RY*( 4)Cl 8 s( 0.10%)p99.99( 42.54%)d99.99( 57.37%) 0.0000 0.0000 0.0001 0.0311 0.0000 -0.0244 0.3305 0.0000 -0.0114 0.5616 0.0000 0.0000 0.0000 0.3078 0.0000 0.0000 -0.6711 -0.1689 112. (0.00009) RY*( 5)Cl 8 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 113. (0.00005) RY*( 6)Cl 8 s( 2.04%)p18.04( 36.87%)d29.89( 61.08%) 114. (0.00001) RY*( 7)Cl 8 s( 0.00%)p 1.00( 1.26%)d78.64( 98.74%) 115. (0.00001) RY*( 8)Cl 8 s( 27.63%)p 0.87( 23.94%)d 1.75( 48.43%) 116. (0.00001) RY*( 9)Cl 8 s( 1.17%)p 4.62( 5.39%)d80.14( 93.45%) 117. (0.13523) BD*( 1)Br 1 -Al 5 ( 14.40%) 0.3794*Br 1 s( 18.72%)p 4.34( 81.28%) 0.4327 -0.0028 -0.7071 0.0017 0.0000 0.0000 -0.5592 -0.0057 ( 85.60%) -0.9252*Al 5 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 118. (0.13523) BD*( 1)Br 1 -Al 6 ( 14.40%) 0.3794*Br 1 s( 18.72%)p 4.34( 81.28%) -0.4327 0.0028 -0.7071 0.0017 0.0000 0.0000 0.5592 0.0057 ( 85.60%) -0.9252*Al 6 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 119. (0.13523) BD*( 1)Br 2 -Al 5 ( 14.40%) 0.3794*Br 2 s( 18.72%)p 4.34( 81.28%) 0.4327 -0.0028 -0.7071 0.0017 0.0000 0.0000 0.5592 0.0057 ( 85.60%) -0.9252*Al 5 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 120. (0.13523) BD*( 1)Br 2 -Al 6 ( 14.40%) 0.3794*Br 2 s( 18.72%)p 4.34( 81.28%) -0.4327 0.0028 -0.7071 0.0017 0.0000 0.0000 -0.5592 -0.0057 ( 85.60%) -0.9252*Al 6 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 121. (0.08077) BD*( 1)Cl 3 -Al 5 ( 17.21%) 0.4148*Cl 3 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.4238 -0.0106 0.0000 -0.7246 0.0236 0.0000 0.0000 0.0000 -0.0391 0.0000 0.0000 -0.0225 -0.0256 ( 82.79%) -0.9099*Al 5 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 -0.4277 -0.0240 0.0000 0.6958 0.0417 0.0000 0.0000 0.0000 -0.1190 0.0000 0.0000 -0.0851 -0.0697 122. (0.08077) BD*( 1)Cl 4 -Al 5 ( 17.21%) 0.4148*Cl 4 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 -0.5404 -0.0071 0.0000 -0.4238 0.0106 0.0000 -0.7246 0.0236 0.0000 0.0000 0.0000 -0.0391 0.0000 0.0000 0.0225 0.0256 ( 82.79%) -0.9099*Al 5 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 -0.5514 0.0176 0.0000 0.4277 0.0240 0.0000 0.6958 0.0417 0.0000 0.0000 0.0000 -0.1190 0.0000 0.0000 0.0851 0.0697 123. (0.08077) BD*( 1)Al 6 -Cl 7 ( 82.79%) 0.9099*Al 6 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.4277 0.0240 0.0000 0.6958 0.0417 0.0000 0.0000 0.0000 0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 17.21%) -0.4148*Cl 7 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 -0.4238 0.0106 0.0000 -0.7246 0.0236 0.0000 0.0000 0.0000 0.0391 0.0000 0.0000 -0.0225 -0.0256 124. (0.08077) BD*( 1)Al 6 -Cl 8 ( 82.79%) 0.9099*Al 6 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.4277 0.0240 0.0000 -0.6958 -0.0417 0.0000 0.0000 0.0000 -0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 17.21%) -0.4148*Cl 8 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 -0.4238 0.0106 0.0000 0.7246 -0.0236 0.0000 0.0000 0.0000 -0.0391 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)Br 1 -Al 5 135.9 180.0 128.7 180.0 7.2 37.1 0.0 7.1 2. BD ( 1)Br 1 -Al 6 135.9 0.0 128.7 0.0 7.2 37.1 180.0 7.1 3. BD ( 1)Br 2 -Al 5 44.1 180.0 51.3 180.0 7.2 142.9 0.0 7.1 4. BD ( 1)Br 2 -Al 6 44.1 0.0 51.3 0.0 7.2 142.9 180.0 7.1 5. BD ( 1)Cl 3 -Al 5 90.0 299.1 90.0 300.5 1.4 90.0 121.5 2.4 6. BD ( 1)Cl 4 -Al 5 90.0 60.9 90.0 59.5 1.4 90.0 238.5 2.4 7. BD ( 1)Al 6 -Cl 7 90.0 60.9 90.0 58.5 2.4 90.0 239.5 1.4 8. BD ( 1)Al 6 -Cl 8 90.0 299.1 90.0 301.5 2.4 90.0 120.5 1.4 39. LP ( 1)Br 1 -- -- 0.0 0.0 -- -- -- -- 40. LP ( 2)Br 1 -- -- 90.0 90.0 -- -- -- -- 41. LP ( 1)Br 2 -- -- 180.0 0.0 -- -- -- -- 42. LP ( 2)Br 2 -- -- 90.0 90.0 -- -- -- -- 43. LP ( 1)Cl 3 -- -- 90.0 115.9 -- -- -- -- 44. LP ( 2)Cl 3 -- -- 90.0 209.0 -- -- -- -- 45. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 46. LP ( 1)Cl 4 -- -- 90.0 244.1 -- -- -- -- 47. LP ( 2)Cl 4 -- -- 90.0 151.0 -- -- -- -- 48. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 49. LP ( 1)Cl 7 -- -- 90.0 64.1 -- -- -- -- 50. LP ( 2)Cl 7 -- -- 90.0 331.0 -- -- -- -- 51. LP ( 3)Cl 7 -- -- 0.0 0.0 -- -- -- -- 52. LP ( 1)Cl 8 -- -- 90.0 295.9 -- -- -- -- 53. LP ( 2)Cl 8 -- -- 90.0 29.0 -- -- -- -- 54. LP ( 3)Cl 8 -- -- 0.0 0.0 -- -- -- -- 117. BD*( 1)Br 1 -Al 5 135.9 180.0 128.7 180.0 7.2 37.1 0.0 7.1 118. BD*( 1)Br 1 -Al 6 135.9 0.0 128.7 0.0 7.2 37.1 180.0 7.1 119. BD*( 1)Br 2 -Al 5 44.1 180.0 51.3 180.0 7.2 142.9 0.0 7.1 120. BD*( 1)Br 2 -Al 6 44.1 0.0 51.3 0.0 7.2 142.9 180.0 7.1 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Br 1 -Al 5 / 94. RY*( 5)Al 6 0.56 0.85 0.020 1. BD ( 1)Br 1 -Al 5 /118. BD*( 1)Br 1 -Al 6 0.63 0.54 0.017 1. BD ( 1)Br 1 -Al 5 /119. BD*( 1)Br 2 -Al 5 3.08 0.54 0.037 1. BD ( 1)Br 1 -Al 5 /120. BD*( 1)Br 2 -Al 6 2.10 0.54 0.031 1. BD ( 1)Br 1 -Al 5 /121. BD*( 1)Cl 3 -Al 5 1.84 0.64 0.031 1. BD ( 1)Br 1 -Al 5 /122. BD*( 1)Cl 4 -Al 5 1.84 0.64 0.031 1. BD ( 1)Br 1 -Al 5 /123. BD*( 1)Al 6 -Cl 7 0.52 0.64 0.016 1. BD ( 1)Br 1 -Al 5 /124. BD*( 1)Al 6 -Cl 8 0.52 0.64 0.016 2. BD ( 1)Br 1 -Al 6 / 85. RY*( 5)Al 5 0.56 0.85 0.020 2. BD ( 1)Br 1 -Al 6 /117. BD*( 1)Br 1 -Al 5 0.63 0.54 0.017 2. BD ( 1)Br 1 -Al 6 /119. BD*( 1)Br 2 -Al 5 2.10 0.54 0.031 2. BD ( 1)Br 1 -Al 6 /120. BD*( 1)Br 2 -Al 6 3.08 0.54 0.037 2. BD ( 1)Br 1 -Al 6 /121. BD*( 1)Cl 3 -Al 5 0.52 0.64 0.016 2. BD ( 1)Br 1 -Al 6 /122. BD*( 1)Cl 4 -Al 5 0.52 0.64 0.016 2. BD ( 1)Br 1 -Al 6 /123. BD*( 1)Al 6 -Cl 7 1.84 0.64 0.031 2. BD ( 1)Br 1 -Al 6 /124. BD*( 1)Al 6 -Cl 8 1.84 0.64 0.031 3. BD ( 1)Br 2 -Al 5 / 94. RY*( 5)Al 6 0.56 0.85 0.020 3. BD ( 1)Br 2 -Al 5 /117. BD*( 1)Br 1 -Al 5 3.08 0.54 0.037 3. BD ( 1)Br 2 -Al 5 /118. BD*( 1)Br 1 -Al 6 2.10 0.54 0.031 3. BD ( 1)Br 2 -Al 5 /120. BD*( 1)Br 2 -Al 6 0.63 0.54 0.017 3. BD ( 1)Br 2 -Al 5 /121. BD*( 1)Cl 3 -Al 5 1.84 0.64 0.031 3. BD ( 1)Br 2 -Al 5 /122. BD*( 1)Cl 4 -Al 5 1.84 0.64 0.031 3. BD ( 1)Br 2 -Al 5 /123. BD*( 1)Al 6 -Cl 7 0.52 0.64 0.016 3. BD ( 1)Br 2 -Al 5 /124. BD*( 1)Al 6 -Cl 8 0.52 0.64 0.016 4. BD ( 1)Br 2 -Al 6 / 85. RY*( 5)Al 5 0.56 0.85 0.020 4. BD ( 1)Br 2 -Al 6 /117. BD*( 1)Br 1 -Al 5 2.10 0.54 0.031 4. BD ( 1)Br 2 -Al 6 /118. BD*( 1)Br 1 -Al 6 3.08 0.54 0.037 4. BD ( 1)Br 2 -Al 6 /119. BD*( 1)Br 2 -Al 5 0.63 0.54 0.017 4. BD ( 1)Br 2 -Al 6 /121. BD*( 1)Cl 3 -Al 5 0.52 0.64 0.016 4. BD ( 1)Br 2 -Al 6 /122. BD*( 1)Cl 4 -Al 5 0.52 0.64 0.016 4. BD ( 1)Br 2 -Al 6 /123. BD*( 1)Al 6 -Cl 7 1.84 0.64 0.031 4. BD ( 1)Br 2 -Al 6 /124. BD*( 1)Al 6 -Cl 8 1.84 0.64 0.031 5. BD ( 1)Cl 3 -Al 5 / 83. RY*( 3)Al 5 0.90 1.22 0.030 5. BD ( 1)Cl 3 -Al 5 /117. BD*( 1)Br 1 -Al 5 1.77 0.73 0.033 5. BD ( 1)Cl 3 -Al 5 /119. BD*( 1)Br 2 -Al 5 1.77 0.73 0.033 5. BD ( 1)Cl 3 -Al 5 /122. BD*( 1)Cl 4 -Al 5 0.85 0.83 0.024 6. BD ( 1)Cl 4 -Al 5 / 83. RY*( 3)Al 5 0.90 1.22 0.030 6. BD ( 1)Cl 4 -Al 5 /117. BD*( 1)Br 1 -Al 5 1.77 0.73 0.033 6. BD ( 1)Cl 4 -Al 5 /119. BD*( 1)Br 2 -Al 5 1.77 0.73 0.033 6. BD ( 1)Cl 4 -Al 5 /121. BD*( 1)Cl 3 -Al 5 0.85 0.83 0.024 7. BD ( 1)Al 6 -Cl 7 / 92. RY*( 3)Al 6 0.90 1.22 0.030 7. BD ( 1)Al 6 -Cl 7 /118. BD*( 1)Br 1 -Al 6 1.77 0.73 0.033 7. BD ( 1)Al 6 -Cl 7 /120. BD*( 1)Br 2 -Al 6 1.77 0.73 0.033 7. BD ( 1)Al 6 -Cl 7 /124. BD*( 1)Al 6 -Cl 8 0.85 0.83 0.024 8. BD ( 1)Al 6 -Cl 8 / 92. RY*( 3)Al 6 0.90 1.22 0.030 8. BD ( 1)Al 6 -Cl 8 /118. BD*( 1)Br 1 -Al 6 1.77 0.73 0.033 8. BD ( 1)Al 6 -Cl 8 /120. BD*( 1)Br 2 -Al 6 1.77 0.73 0.033 8. BD ( 1)Al 6 -Cl 8 /123. BD*( 1)Al 6 -Cl 7 0.85 0.83 0.024 10. CR ( 2)Cl 3 / 81. RY*( 1)Al 5 0.62 10.40 0.072 10. CR ( 2)Cl 3 / 83. RY*( 3)Al 5 1.78 10.36 0.122 10. CR ( 2)Cl 3 / 86. RY*( 6)Al 5 0.56 10.14 0.067 15. CR ( 2)Cl 4 / 81. RY*( 1)Al 5 0.62 10.40 0.072 15. CR ( 2)Cl 4 / 83. RY*( 3)Al 5 1.78 10.36 0.122 15. CR ( 2)Cl 4 / 86. RY*( 6)Al 5 0.56 10.14 0.067 20. CR ( 2)Al 5 /118. BD*( 1)Br 1 -Al 6 0.60 4.79 0.049 20. CR ( 2)Al 5 /120. BD*( 1)Br 2 -Al 6 0.60 4.79 0.049 25. CR ( 2)Al 6 /117. BD*( 1)Br 1 -Al 5 0.60 4.79 0.049 25. CR ( 2)Al 6 /119. BD*( 1)Br 2 -Al 5 0.60 4.79 0.049 30. CR ( 2)Cl 7 / 90. RY*( 1)Al 6 0.62 10.40 0.072 30. CR ( 2)Cl 7 / 92. RY*( 3)Al 6 1.78 10.36 0.122 30. CR ( 2)Cl 7 / 95. RY*( 6)Al 6 0.56 10.14 0.067 35. CR ( 2)Cl 8 / 90. RY*( 1)Al 6 0.62 10.40 0.072 35. CR ( 2)Cl 8 / 92. RY*( 3)Al 6 1.78 10.36 0.122 35. CR ( 2)Cl 8 / 95. RY*( 6)Al 6 0.56 10.14 0.067 39. LP ( 1)Br 1 / 55. RY*( 1)Br 1 0.93 8.96 0.082 39. LP ( 1)Br 1 / 58. RY*( 4)Br 1 0.94 11.90 0.095 39. LP ( 1)Br 1 / 82. RY*( 2)Al 5 1.31 1.10 0.034 39. LP ( 1)Br 1 / 91. RY*( 2)Al 6 1.31 1.10 0.034 40. LP ( 2)Br 1 /121. BD*( 1)Cl 3 -Al 5 2.66 0.46 0.031 40. LP ( 2)Br 1 /122. BD*( 1)Cl 4 -Al 5 2.66 0.46 0.031 40. LP ( 2)Br 1 /123. BD*( 1)Al 6 -Cl 7 2.66 0.46 0.031 40. LP ( 2)Br 1 /124. BD*( 1)Al 6 -Cl 8 2.66 0.46 0.031 41. LP ( 1)Br 2 / 59. RY*( 1)Br 2 0.93 8.96 0.082 41. LP ( 1)Br 2 / 62. RY*( 4)Br 2 0.94 11.90 0.095 41. LP ( 1)Br 2 / 82. RY*( 2)Al 5 1.31 1.10 0.034 41. LP ( 1)Br 2 / 91. RY*( 2)Al 6 1.31 1.10 0.034 42. LP ( 2)Br 2 /121. BD*( 1)Cl 3 -Al 5 2.66 0.46 0.031 42. LP ( 2)Br 2 /122. BD*( 1)Cl 4 -Al 5 2.66 0.46 0.031 42. LP ( 2)Br 2 /123. BD*( 1)Al 6 -Cl 7 2.66 0.46 0.031 42. LP ( 2)Br 2 /124. BD*( 1)Al 6 -Cl 8 2.66 0.46 0.031 43. LP ( 1)Cl 3 / 81. RY*( 1)Al 5 0.76 1.42 0.029 43. LP ( 1)Cl 3 / 83. RY*( 3)Al 5 2.04 1.38 0.047 43. LP ( 1)Cl 3 / 85. RY*( 5)Al 5 0.50 1.21 0.022 43. LP ( 1)Cl 3 / 86. RY*( 6)Al 5 0.91 1.16 0.029 43. LP ( 1)Cl 3 /122. BD*( 1)Cl 4 -Al 5 1.10 0.99 0.030 44. LP ( 2)Cl 3 / 81. RY*( 1)Al 5 2.55 0.87 0.043 44. LP ( 2)Cl 3 / 83. RY*( 3)Al 5 0.51 0.83 0.019 44. LP ( 2)Cl 3 /117. BD*( 1)Br 1 -Al 5 3.30 0.34 0.031 44. LP ( 2)Cl 3 /119. BD*( 1)Br 2 -Al 5 3.30 0.34 0.031 44. LP ( 2)Cl 3 /122. BD*( 1)Cl 4 -Al 5 6.26 0.45 0.047 45. LP ( 3)Cl 3 / 82. RY*( 2)Al 5 1.92 0.84 0.036 45. LP ( 3)Cl 3 / 84. RY*( 4)Al 5 2.02 0.79 0.036 45. LP ( 3)Cl 3 /117. BD*( 1)Br 1 -Al 5 6.71 0.34 0.044 45. LP ( 3)Cl 3 /119. BD*( 1)Br 2 -Al 5 6.71 0.34 0.044 46. LP ( 1)Cl 4 / 81. RY*( 1)Al 5 0.76 1.42 0.029 46. LP ( 1)Cl 4 / 83. RY*( 3)Al 5 2.04 1.38 0.047 46. LP ( 1)Cl 4 / 85. RY*( 5)Al 5 0.50 1.21 0.022 46. LP ( 1)Cl 4 / 86. RY*( 6)Al 5 0.91 1.16 0.029 46. LP ( 1)Cl 4 /121. BD*( 1)Cl 3 -Al 5 1.10 0.99 0.030 47. LP ( 2)Cl 4 / 81. RY*( 1)Al 5 2.55 0.87 0.043 47. LP ( 2)Cl 4 / 83. RY*( 3)Al 5 0.51 0.83 0.019 47. LP ( 2)Cl 4 /117. BD*( 1)Br 1 -Al 5 3.30 0.34 0.031 47. LP ( 2)Cl 4 /119. BD*( 1)Br 2 -Al 5 3.30 0.34 0.031 47. LP ( 2)Cl 4 /121. BD*( 1)Cl 3 -Al 5 6.26 0.45 0.047 48. LP ( 3)Cl 4 / 82. RY*( 2)Al 5 1.92 0.84 0.036 48. LP ( 3)Cl 4 / 84. RY*( 4)Al 5 2.02 0.79 0.036 48. LP ( 3)Cl 4 /117. BD*( 1)Br 1 -Al 5 6.71 0.34 0.044 48. LP ( 3)Cl 4 /119. BD*( 1)Br 2 -Al 5 6.71 0.34 0.044 49. LP ( 1)Cl 7 / 90. RY*( 1)Al 6 0.76 1.42 0.029 49. LP ( 1)Cl 7 / 92. RY*( 3)Al 6 2.04 1.38 0.047 49. LP ( 1)Cl 7 / 94. RY*( 5)Al 6 0.50 1.21 0.022 49. LP ( 1)Cl 7 / 95. RY*( 6)Al 6 0.91 1.16 0.029 49. LP ( 1)Cl 7 /124. BD*( 1)Al 6 -Cl 8 1.10 0.99 0.030 50. LP ( 2)Cl 7 / 90. RY*( 1)Al 6 2.55 0.87 0.043 50. LP ( 2)Cl 7 / 92. RY*( 3)Al 6 0.51 0.83 0.019 50. LP ( 2)Cl 7 /118. BD*( 1)Br 1 -Al 6 3.30 0.34 0.031 50. LP ( 2)Cl 7 /120. BD*( 1)Br 2 -Al 6 3.30 0.34 0.031 50. LP ( 2)Cl 7 /124. BD*( 1)Al 6 -Cl 8 6.26 0.45 0.047 51. LP ( 3)Cl 7 / 91. RY*( 2)Al 6 1.92 0.84 0.036 51. LP ( 3)Cl 7 / 93. RY*( 4)Al 6 2.02 0.79 0.036 51. LP ( 3)Cl 7 /118. BD*( 1)Br 1 -Al 6 6.71 0.34 0.044 51. LP ( 3)Cl 7 /120. BD*( 1)Br 2 -Al 6 6.71 0.34 0.044 52. LP ( 1)Cl 8 / 90. RY*( 1)Al 6 0.76 1.42 0.029 52. LP ( 1)Cl 8 / 92. RY*( 3)Al 6 2.04 1.38 0.047 52. LP ( 1)Cl 8 / 94. RY*( 5)Al 6 0.50 1.21 0.022 52. LP ( 1)Cl 8 / 95. RY*( 6)Al 6 0.91 1.16 0.029 52. LP ( 1)Cl 8 /123. BD*( 1)Al 6 -Cl 7 1.10 0.99 0.030 53. LP ( 2)Cl 8 / 90. RY*( 1)Al 6 2.55 0.87 0.043 53. LP ( 2)Cl 8 / 92. RY*( 3)Al 6 0.51 0.83 0.019 53. LP ( 2)Cl 8 /118. BD*( 1)Br 1 -Al 6 3.30 0.34 0.031 53. LP ( 2)Cl 8 /120. BD*( 1)Br 2 -Al 6 3.30 0.34 0.031 53. LP ( 2)Cl 8 /123. BD*( 1)Al 6 -Cl 7 6.26 0.45 0.047 54. LP ( 3)Cl 8 / 91. RY*( 2)Al 6 1.92 0.84 0.036 54. LP ( 3)Cl 8 / 93. RY*( 4)Al 6 2.02 0.79 0.036 54. LP ( 3)Cl 8 /118. BD*( 1)Br 1 -Al 6 6.71 0.34 0.044 54. LP ( 3)Cl 8 /120. BD*( 1)Br 2 -Al 6 6.71 0.34 0.044 117. BD*( 1)Br 1 -Al 5 / 55. RY*( 1)Br 1 0.89 8.36 0.295 117. BD*( 1)Br 1 -Al 5 / 58. RY*( 4)Br 1 0.72 11.30 0.310 117. BD*( 1)Br 1 -Al 5 / 82. RY*( 2)Al 5 0.87 0.50 0.066 117. BD*( 1)Br 1 -Al 5 /121. BD*( 1)Cl 3 -Al 5 1.88 0.10 0.038 117. BD*( 1)Br 1 -Al 5 /122. BD*( 1)Cl 4 -Al 5 1.88 0.10 0.038 118. BD*( 1)Br 1 -Al 6 / 55. RY*( 1)Br 1 0.89 8.36 0.295 118. BD*( 1)Br 1 -Al 6 / 58. RY*( 4)Br 1 0.72 11.30 0.310 118. BD*( 1)Br 1 -Al 6 / 91. RY*( 2)Al 6 0.87 0.50 0.066 118. BD*( 1)Br 1 -Al 6 /123. BD*( 1)Al 6 -Cl 7 1.88 0.10 0.038 118. BD*( 1)Br 1 -Al 6 /124. BD*( 1)Al 6 -Cl 8 1.88 0.10 0.038 119. BD*( 1)Br 2 -Al 5 / 59. RY*( 1)Br 2 0.89 8.36 0.295 119. BD*( 1)Br 2 -Al 5 / 62. RY*( 4)Br 2 0.72 11.30 0.310 119. BD*( 1)Br 2 -Al 5 / 82. RY*( 2)Al 5 0.87 0.50 0.066 119. BD*( 1)Br 2 -Al 5 /121. BD*( 1)Cl 3 -Al 5 1.88 0.10 0.038 119. BD*( 1)Br 2 -Al 5 /122. BD*( 1)Cl 4 -Al 5 1.88 0.10 0.038 120. BD*( 1)Br 2 -Al 6 / 59. RY*( 1)Br 2 0.89 8.36 0.295 120. BD*( 1)Br 2 -Al 6 / 62. RY*( 4)Br 2 0.72 11.30 0.310 120. BD*( 1)Br 2 -Al 6 / 91. RY*( 2)Al 6 0.87 0.50 0.066 120. BD*( 1)Br 2 -Al 6 /123. BD*( 1)Al 6 -Cl 7 1.88 0.10 0.038 120. BD*( 1)Br 2 -Al 6 /124. BD*( 1)Al 6 -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)Br 1 -Al 5 1.96180 -0.53353 119(g),120(v),121(g),122(g) 118(g),94(v),123(v),124(v) 2. BD ( 1)Br 1 -Al 6 1.96180 -0.53353 120(g),119(v),123(g),124(g) 117(g),85(v),121(v),122(v) 3. BD ( 1)Br 2 -Al 5 1.96180 -0.53353 117(g),118(v),121(g),122(g) 120(g),94(v),123(v),124(v) 4. BD ( 1)Br 2 -Al 6 1.96180 -0.53353 118(g),117(v),123(g),124(g) 119(g),85(v),121(v),122(v) 5. BD ( 1)Cl 3 -Al 5 1.97621 -0.73018 117(g),119(g),83(g),122(g) 6. BD ( 1)Cl 4 -Al 5 1.97621 -0.73018 117(g),119(g),83(g),121(g) 7. BD ( 1)Al 6 -Cl 7 1.97621 -0.73018 118(g),120(g),92(g),124(g) 8. BD ( 1)Al 6 -Cl 8 1.97621 -0.73018 118(g),120(g),92(g),123(g) 9. CR ( 1)Cl 3 2.00000 -100.78223 10. CR ( 2)Cl 3 1.99977 -9.87113 83(v),81(v),86(v) 11. CR ( 3)Cl 3 1.99997 -7.22320 12. CR ( 4)Cl 3 1.99995 -7.22538 13. CR ( 5)Cl 3 1.99999 -7.22227 14. CR ( 1)Cl 4 2.00000 -100.78223 15. CR ( 2)Cl 4 1.99977 -9.87113 83(v),81(v),86(v) 16. CR ( 3)Cl 4 1.99997 -7.22320 17. CR ( 4)Cl 4 1.99995 -7.22538 18. CR ( 5)Cl 4 1.99999 -7.22227 19. CR ( 1)Al 5 2.00000 -55.58456 20. CR ( 2)Al 5 1.99962 -4.78866 118(v),120(v) 21. CR ( 3)Al 5 1.99994 -2.79875 22. CR ( 4)Al 5 1.99997 -2.79516 23. CR ( 5)Al 5 1.99993 -2.80048 24. CR ( 1)Al 6 2.00000 -55.58456 25. CR ( 2)Al 6 1.99962 -4.78866 117(v),119(v) 26. CR ( 3)Al 6 1.99994 -2.79875 27. CR ( 4)Al 6 1.99997 -2.79516 28. CR ( 5)Al 6 1.99993 -2.80048 29. CR ( 1)Cl 7 2.00000 -100.78223 30. CR ( 2)Cl 7 1.99977 -9.87113 92(v),90(v),95(v) 31. CR ( 3)Cl 7 1.99997 -7.22320 32. CR ( 4)Cl 7 1.99995 -7.22538 33. CR ( 5)Cl 7 1.99999 -7.22227 34. CR ( 1)Cl 8 2.00000 -100.78223 35. CR ( 2)Cl 8 1.99977 -9.87113 92(v),90(v),95(v) 36. CR ( 3)Cl 8 1.99997 -7.22320 37. CR ( 4)Cl 8 1.99995 -7.22538 38. CR ( 5)Cl 8 1.99999 -7.22227 39. LP ( 1)Br 1 1.97897 -0.60054 82(v),91(v),58(g),55(g) 40. LP ( 2)Br 1 1.94913 -0.35542 121(v),122(v),123(v),124(v) 41. LP ( 1)Br 2 1.97897 -0.60054 82(v),91(v),62(g),59(g) 42. LP ( 2)Br 2 1.94913 -0.35542 121(v),122(v),123(v),124(v) 43. LP ( 1)Cl 3 1.98279 -0.89003 83(v),122(v),86(v),81(v) 85(v) 44. LP ( 2)Cl 3 1.93050 -0.34251 122(v),117(v),119(v),81(v) 83(v) 45. LP ( 3)Cl 3 1.92402 -0.34271 117(v),119(v),84(v),82(v) 46. LP ( 1)Cl 4 1.98279 -0.89003 83(v),121(v),86(v),81(v) 85(v) 47. LP ( 2)Cl 4 1.93050 -0.34251 121(v),117(v),119(v),81(v) 83(v) 48. LP ( 3)Cl 4 1.92402 -0.34271 117(v),119(v),84(v),82(v) 49. LP ( 1)Cl 7 1.98279 -0.89003 92(v),124(v),95(v),90(v) 94(v) 50. LP ( 2)Cl 7 1.93050 -0.34251 124(v),118(v),120(v),90(v) 92(v) 51. LP ( 3)Cl 7 1.92402 -0.34271 118(v),120(v),93(v),91(v) 52. LP ( 1)Cl 8 1.98279 -0.89003 92(v),123(v),95(v),90(v) 94(v) 53. LP ( 2)Cl 8 1.93050 -0.34251 123(v),118(v),120(v),90(v) 92(v) 54. LP ( 3)Cl 8 1.92402 -0.34271 118(v),120(v),93(v),91(v) 55. RY*( 1)Br 1 0.00026 8.36069 56. RY*( 2)Br 1 0.00013 0.54971 57. RY*( 3)Br 1 0.00008 0.65756 58. RY*( 4)Br 1 0.00000 11.30426 59. RY*( 1)Br 2 0.00026 8.36069 60. RY*( 2)Br 2 0.00013 0.54971 61. RY*( 3)Br 2 0.00008 0.65756 62. RY*( 4)Br 2 0.00000 11.30426 63. RY*( 1)Cl 3 0.00044 0.82448 64. RY*( 2)Cl 3 0.00015 0.57990 65. RY*( 3)Cl 3 0.00015 0.56655 66. RY*( 4)Cl 3 0.00012 0.80641 67. RY*( 5)Cl 3 0.00009 0.80397 68. RY*( 6)Cl 3 0.00005 0.66006 69. RY*( 7)Cl 3 0.00001 0.85372 70. RY*( 8)Cl 3 0.00001 0.72479 71. RY*( 9)Cl 3 0.00001 0.83622 72. RY*( 1)Cl 4 0.00044 0.82448 73. RY*( 2)Cl 4 0.00015 0.57990 74. RY*( 3)Cl 4 0.00015 0.56655 75. RY*( 4)Cl 4 0.00012 0.80641 76. RY*( 5)Cl 4 0.00009 0.80397 77. RY*( 6)Cl 4 0.00005 0.66006 78. RY*( 7)Cl 4 0.00001 0.85372 79. RY*( 8)Cl 4 0.00001 0.72479 80. RY*( 9)Cl 4 0.00001 0.83622 81. RY*( 1)Al 5 0.02351 0.52744 82. RY*( 2)Al 5 0.02117 0.49670 83. RY*( 3)Al 5 0.01920 0.48799 84. RY*( 4)Al 5 0.00952 0.45207 85. RY*( 5)Al 5 0.00410 0.31768 86. RY*( 6)Al 5 0.00410 0.26754 87. RY*( 7)Al 5 0.00324 0.21691 88. RY*( 8)Al 5 0.00204 0.34904 89. RY*( 9)Al 5 0.00101 0.22493 90. RY*( 1)Al 6 0.02351 0.52744 91. RY*( 2)Al 6 0.02117 0.49670 92. RY*( 3)Al 6 0.01920 0.48799 93. RY*( 4)Al 6 0.00952 0.45207 94. RY*( 5)Al 6 0.00410 0.31768 95. RY*( 6)Al 6 0.00410 0.26754 96. RY*( 7)Al 6 0.00324 0.21691 97. RY*( 8)Al 6 0.00204 0.34904 98. RY*( 9)Al 6 0.00101 0.22493 99. RY*( 1)Cl 7 0.00044 0.82448 100. RY*( 2)Cl 7 0.00015 0.57990 101. RY*( 3)Cl 7 0.00015 0.56655 102. RY*( 4)Cl 7 0.00012 0.80641 103. RY*( 5)Cl 7 0.00009 0.80397 104. RY*( 6)Cl 7 0.00005 0.66006 105. RY*( 7)Cl 7 0.00001 0.85372 106. RY*( 8)Cl 7 0.00001 0.72479 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 0.57990 110. RY*( 3)Cl 8 0.00015 0.56655 111. RY*( 4)Cl 8 0.00012 0.80641 112. RY*( 5)Cl 8 0.00009 0.80397 113. RY*( 6)Cl 8 0.00005 0.66006 114. RY*( 7)Cl 8 0.00001 0.85372 115. RY*( 8)Cl 8 0.00001 0.72479 116. RY*( 9)Cl 8 0.00001 0.83622 117. BD*( 1)Br 1 -Al 5 0.13523 0.00155 119(g),120(v),118(g),121(g) 122(g),55(g),82(g),58(g) 118. BD*( 1)Br 1 -Al 6 0.13523 0.00155 120(g),119(v),117(g),123(g) 124(g),55(g),91(g),58(g) 119. BD*( 1)Br 2 -Al 5 0.13523 0.00155 117(g),118(v),120(g),121(g) 122(g),59(g),82(g),62(g) 120. BD*( 1)Br 2 -Al 6 0.13523 0.00155 118(g),117(v),119(g),123(g) 124(g),59(g),91(g),62(g) 121. BD*( 1)Cl 3 -Al 5 0.08077 0.10362 122. BD*( 1)Cl 4 -Al 5 0.08077 0.10362 123. BD*( 1)Al 6 -Cl 7 0.08077 0.10362 124. BD*( 1)Al 6 -Cl 8 0.08077 0.10362 ------------------------------- Total Lewis 162.95515 ( 99.3629%) Valence non-Lewis 0.86401 ( 0.5268%) Rydberg non-Lewis 0.18084 ( 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 --- -5.1161 -4.9835 -3.1302 -0.0027 0.0013 0.0020 Low frequencies --- 14.8567 63.2780 86.0772 Diagonal vibrational polarizability: 102.8336881 75.3366116 47.7476690 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 -- 14.8567 63.2780 86.0767 Red. masses -- 41.0120 34.9689 47.7810 Frc consts -- 0.0053 0.0825 0.2086 IR Inten -- 0.3439 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 2 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 0.38 0.00 3 17 -0.37 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 4 17 0.37 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 5 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 86.8573 107.5772 111.0674 Red. masses -- 36.1702 44.4393 32.7370 Frc consts -- 0.1608 0.3030 0.2379 IR Inten -- 0.0000 4.5730 0.0000 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 0.15 0.00 0.00 0.33 0.00 0.00 0.00 2 35 0.00 0.00 -0.15 0.00 0.00 0.33 0.00 0.00 0.00 3 17 0.45 0.13 0.00 0.00 0.00 -0.43 -0.39 0.17 0.00 4 17 0.45 -0.13 0.00 0.00 0.00 -0.43 0.39 0.17 0.00 5 13 0.20 0.00 0.00 0.00 0.00 0.14 0.00 0.37 0.00 6 13 -0.20 0.00 0.00 0.00 0.00 0.14 0.00 -0.37 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 -- 125.6577 134.8772 138.3630 Red. masses -- 40.8818 47.1366 39.3300 Frc consts -- 0.3803 0.5052 0.4436 IR Inten -- 8.1400 0.0000 7.0414 Atom AN X Y Z X Y Z X Y Z 1 35 0.27 0.00 0.00 0.39 0.00 0.00 0.00 0.27 0.00 2 35 0.27 0.00 0.00 -0.39 0.00 0.00 0.00 0.27 0.00 3 17 -0.35 -0.28 0.00 0.00 0.00 -0.36 0.36 -0.17 0.00 4 17 -0.35 0.28 0.00 0.00 0.00 -0.36 -0.36 -0.17 0.00 5 13 0.14 0.00 0.00 0.00 0.00 0.30 0.00 -0.34 0.00 6 13 0.14 0.00 0.00 0.00 0.00 -0.30 0.00 -0.34 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 -- 162.6558 196.8775 240.9906 Red. masses -- 53.6520 30.8900 36.9958 Frc consts -- 0.8363 0.7054 1.2659 IR Inten -- 0.0000 0.0000 99.7792 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 0.48 -0.19 0.00 0.00 0.25 0.00 0.00 2 35 0.00 0.00 -0.48 0.19 0.00 0.00 0.25 0.00 0.00 3 17 -0.15 -0.27 0.00 0.00 0.00 -0.02 -0.10 0.31 0.00 4 17 -0.15 0.27 0.00 0.00 0.00 -0.02 -0.10 -0.31 0.00 5 13 0.29 0.00 0.00 0.00 0.00 0.68 -0.47 0.00 0.00 6 13 -0.29 0.00 0.00 0.00 0.00 -0.68 -0.47 0.00 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 -- 246.7380 341.2972 467.2124 Red. masses -- 36.5215 30.2300 30.5920 Frc consts -- 1.3100 2.0747 3.9345 IR Inten -- 0.0000 160.6447 346.5605 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 -0.23 0.00 0.00 0.17 -0.03 0.00 0.00 2 35 0.00 0.00 0.23 0.00 0.00 0.17 -0.03 0.00 0.00 3 17 0.11 -0.34 0.00 0.00 0.00 0.07 -0.17 0.28 0.00 4 17 0.11 0.34 0.00 0.00 0.00 0.07 -0.17 -0.28 0.00 5 13 0.45 0.00 0.00 0.00 0.00 -0.68 0.53 0.00 0.00 6 13 -0.45 0.00 0.00 0.00 0.00 -0.68 0.53 0.00 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 -- 493.8935 608.1076 616.3210 Red. masses -- 30.0656 29.1543 29.0949 Frc consts -- 4.3210 6.3520 6.5115 IR Inten -- 0.0000 0.0000 331.8082 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 2 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 3 17 0.16 -0.26 0.00 -0.12 0.23 0.00 0.12 -0.23 0.00 4 17 0.16 0.26 0.00 0.12 0.23 0.00 -0.12 -0.23 0.00 5 13 -0.56 0.00 0.00 0.00 -0.60 0.00 0.00 0.61 0.00 6 13 0.56 0.00 0.00 0.00 0.60 0.00 0.00 0.61 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 35 and mass 78.91834 Atom 2 has atomic number 35 and mass 78.91834 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 13 and mass 26.98154 Atom 6 has atomic number 13 and mass 26.98154 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3469.735526033.480036161.90949 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) 0.02496 0.01436 0.01406 Rotational constants (GHZ): 0.52014 0.29912 0.29289 Zero-point vibrational energy 25377.0 (Joules/Mol) 6.06525 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.38 91.04 123.84 124.97 154.78 (Kelvin) 159.80 180.79 194.06 199.07 234.03 283.26 346.73 355.00 491.05 672.21 710.60 874.93 886.75 Zero-point correction= 0.009666 (Hartree/Particle) Thermal correction to Energy= 0.022526 Thermal correction to Enthalpy= 0.023470 Thermal correction to Gibbs Free Energy= -0.033535 Sum of electronic and zero-point Energies= -2352.396642 Sum of electronic and thermal Energies= -2352.383782 Sum of electronic and thermal Enthalpies= -2352.382838 Sum of electronic and thermal Free Energies= -2352.439843 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.135 36.951 119.977 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 30.467 Vibrational 12.358 30.989 46.043 Vibration 1 0.593 1.986 7.225 Vibration 2 0.597 1.972 4.352 Vibration 3 0.601 1.959 3.747 Vibration 4 0.601 1.958 3.730 Vibration 5 0.606 1.943 3.312 Vibration 6 0.607 1.940 3.250 Vibration 7 0.611 1.927 3.011 Vibration 8 0.613 1.919 2.875 Vibration 9 0.614 1.915 2.826 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 0.824 1.323 0.745 Vibration 16 0.850 1.264 0.674 Vibration 17 0.967 1.015 0.436 Vibration 18 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.266031D+16 15.424932 35.517219 Total V=0 0.742654D+20 19.870786 45.754177 Vib (Bot) 0.100969D+02 1.004188 2.312229 Vib (Bot) 1 0.139452D+02 1.144426 2.635139 Vib (Bot) 2 0.326215D+01 0.513503 1.182385 Vib (Bot) 3 0.239023D+01 0.378439 0.871388 Vib (Bot) 4 0.236843D+01 0.374461 0.862228 Vib (Bot) 5 0.190483D+01 0.279856 0.644392 Vib (Bot) 6 0.184361D+01 0.265669 0.611726 Vib (Bot) 7 0.162412D+01 0.210619 0.484969 Vib (Bot) 8 0.150961D+01 0.178864 0.411850 Vib (Bot) 9 0.147023D+01 0.167384 0.385417 Vib (Bot) 10 0.124188D+01 0.094080 0.216628 Vib (Bot) 11 0.101399D+01 0.006033 0.013892 Vib (Bot) 12 0.813277D+00 -0.089761 -0.206683 Vib (Bot) 13 0.792224D+00 -0.101152 -0.232911 Vib (Bot) 14 0.543610D+00 -0.264712 -0.609523 Vib (Bot) 15 0.361869D+00 -0.441448 -1.016472 Vib (Bot) 16 0.334570D+00 -0.475514 -1.094911 Vib (Bot) 17 0.243499D+00 -0.613504 -1.412644 Vib (Bot) 18 0.238201D+00 -0.623057 -1.434641 Vib (V=0) 0.281866D+06 5.450043 12.549187 Vib (V=0) 1 0.144542D+02 1.159994 2.670986 Vib (V=0) 2 0.380024D+01 0.579811 1.335065 Vib (V=0) 3 0.294196D+01 0.468637 1.079077 Vib (V=0) 4 0.292064D+01 0.465477 1.071801 Vib (V=0) 5 0.246936D+01 0.392584 0.903958 Vib (V=0) 6 0.241021D+01 0.382055 0.879714 Vib (V=0) 7 0.219935D+01 0.342294 0.788161 Vib (V=0) 8 0.209026D+01 0.320200 0.737287 Vib (V=0) 9 0.205292D+01 0.312372 0.719264 Vib (V=0) 10 0.183876D+01 0.264524 0.609090 Vib (V=0) 11 0.163056D+01 0.212338 0.488926 Vib (V=0) 12 0.145468D+01 0.162768 0.374788 Vib (V=0) 13 0.143681D+01 0.157400 0.362428 Vib (V=0) 14 0.123859D+01 0.092927 0.213972 Vib (V=0) 15 0.111721D+01 0.048135 0.110835 Vib (V=0) 16 0.110161D+01 0.042029 0.096774 Vib (V=0) 17 0.105614D+01 0.023721 0.054621 Vib (V=0) 18 0.105384D+01 0.022775 0.052441 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.101643D+07 6.007076 13.831804 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000000000 0.000000000 -0.000002464 2 35 0.000000000 0.000000000 0.000002464 3 17 0.000002315 -0.000005168 0.000000000 4 17 0.000002315 0.000005168 0.000000000 5 13 0.000000686 0.000000000 0.000000000 6 13 -0.000000686 0.000000000 0.000000000 7 17 -0.000002315 -0.000005168 0.000000000 8 17 -0.000002315 0.000005168 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005168 RMS 0.000002427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00036 0.00530 0.01025 0.01524 0.01529 Eigenvalues --- 0.02030 0.02451 0.02861 0.03288 0.04715 Eigenvalues --- 0.06382 0.09878 0.11509 0.15672 0.25829 Eigenvalues --- 0.28451 0.41372 0.42348 Angle between quadratic step and forces= 44.60 degrees. ClnCor: largest displacement from symmetrization is 5.83D-10 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.67D-26 for atom 2. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 3.37615 0.00000 0.00000 0.00001 0.00001 3.37616 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -3.37615 0.00000 0.00000 -0.00001 -0.00001 -3.37616 X3 -5.20105 0.00000 0.00000 0.00005 0.00005 -5.20099 Y3 3.45599 -0.00001 0.00000 -0.00004 -0.00004 3.45595 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -5.20105 0.00000 0.00000 0.00005 0.00005 -5.20099 Y4 -3.45599 0.00001 0.00000 0.00004 0.00004 -3.45595 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -3.27581 0.00000 0.00000 0.00007 0.00007 -3.27574 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 3.27581 0.00000 0.00000 -0.00007 -0.00007 3.27574 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 5.20105 0.00000 0.00000 -0.00005 -0.00005 5.20099 Y7 3.45599 -0.00001 0.00000 -0.00004 -0.00004 3.45595 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 5.20105 0.00000 0.00000 -0.00005 -0.00005 5.20099 Y8 -3.45599 0.00001 0.00000 0.00004 0.00004 -3.45595 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000071 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-7.138033D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-131|Freq|RB3LYP|Gen|Al2Br2Cl4|ARD16|18-May- 2018|0||# freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseu do=read||BR2 bridging opt||0,1|Br,0.,0.,1.786581|Br,0.,0.,-1.786581|Cl ,-2.752275,1.828831,0.|Cl,-2.752275,-1.828831,0.|Al,-1.733484,0.,0.|Al ,1.733484,0.,0.|Cl,2.752275,1.828831,0.|Cl,2.752275,-1.828831,0.||Vers ion=EM64W-G09RevD.01|State=1-AG|HF=-2352.406308|RMSD=4.500e-009|RMSF=2 .427e-006|ZeroPoint=0.0096656|Thermal=0.0225258|Dipole=0.,0.,0.|Dipole Deriv=-1.0009658,0.,0.,0.,-0.2779696,0.,0.,0.,-0.7370584,-1.0009658,0. ,0.,0.,-0.2779696,0.,0.,0.,-0.7370584,-0.6313201,0.2488032,0.,0.366908 9,-0.8057472,0.,0.,0.,-0.3270849,-0.6313201,-0.2488032,0.,-0.3669089,- 0.8057472,0.,0.,0.,-0.3270849,2.263606,0.,0.,0.,1.8894641,0.,0.,0.,1.3 912282,2.263606,0.,0.,0.,1.889464,0.,0.,0.,1.3912282,-0.6313201,-0.248 8032,0.,-0.3669089,-0.8057472,0.,0.,0.,-0.3270849,-0.6313201,0.2488032 ,0.,0.3669089,-0.8057472,0.,0.,0.,-0.3270849|Polar=125.3677535,0.,105. 3800902,0.,0.,90.4374967|PG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)]|N Imag=0||0.05670529,0.,0.01366573,0.,0.,0.08439300,0.00649967,0.,0.,0.0 5670529,0.,0.00297340,0.,0.,0.01366573,0.,0.,-0.01643197,0.,0.,0.08439 300,-0.00430808,0.00372993,-0.00224890,-0.00430808,0.00372993,0.002248 90,0.04932058,0.00349524,-0.00033719,0.00068307,0.00349524,-0.00033719 ,-0.00068307,-0.06940486,0.13378478,-0.00511028,0.00261143,0.00075415, 0.00511028,-0.00261143,0.00075415,0.,0.,0.00793842,-0.00430808,-0.0037 2993,-0.00224890,-0.00430808,-0.00372993,0.00224890,0.00240177,0.00213 191,0.,0.04932058,-0.00349524,-0.00033719,-0.00068307,-0.00349524,-0.0 0033719,0.00068307,-0.00213191,-0.00770749,0.,0.06940486,0.13378478,-0 .00511028,-0.00261143,0.00075415,0.00511028,0.00261143,0.00075415,0.,0 .,0.00277184,0.,0.,0.00793842,-0.02298632,0.,-0.01897164,-0.02298632,0 .,0.01897164,-0.04451935,0.06137821,0.,-0.04451935,-0.06137821,0.,0.14 500952,0.,-0.00764518,0.,0.,-0.00764518,0.,0.06407490,-0.12488294,0.,- 0.06407490,-0.12488294,0.,0.,0.26256833,-0.00966997,0.,-0.03548882,0.0 0966997,0.,-0.03548882,0.,0.,-0.00896465,0.,0.,-0.00896465,0.,0.,0.065 98528,-0.02298632,0.,0.01897164,-0.02298632,0.,-0.01897164,0.00274419, -0.00222062,0.,0.00274419,0.00222062,0.,-0.01548655,0.,0.,0.14500952,0 .,-0.00764518,0.,0.,-0.00764518,0.,-0.00000084,-0.00136281,0.,0.000000 84,-0.00136281,0.,0.,0.00521353,0.,0.,0.26256833,0.00966997,0.,-0.0354 8882,-0.00966997,0.,-0.03548882,0.,0.,-0.00463998,0.,0.,-0.00463998,0. ,0.,0.03220161,0.,0.,0.06598528,-0.00430808,-0.00372993,0.00224890,-0. 00430808,-0.00372993,-0.00224890,-0.00068365,0.00056102,0.,-0.00064738 ,-0.00056387,0.,0.00274419,0.00000084,0.,-0.04451935,-0.06407490,0.,0. 04932058,-0.00349524,-0.00033719,0.00068307,-0.00349524,-0.00033719,-0 .00068307,-0.00056102,0.00098913,0.,-0.00056387,-0.00014629,0.,0.00222 062,-0.00136281,0.,-0.06137821,-0.12488294,0.,0.06940486,0.13378478,0. 00511028,0.00261143,0.00075415,-0.00511028,-0.00261143,0.00075415,0.,0 .,0.00062692,0.,0.,0.00075914,0.,0.,-0.00463998,0.,0.,-0.00896465,0.,0 .,0.00793842,-0.00430808,0.00372993,0.00224890,-0.00430808,0.00372993, -0.00224890,-0.00064738,0.00056387,0.,-0.00068365,-0.00056102,0.,0.002 74419,-0.00000084,0.,-0.04451935,0.06407490,0.,0.00240177,-0.00213191, 0.,0.04932058,0.00349524,-0.00033719,-0.00068307,0.00349524,-0.0003371 9,0.00068307,0.00056387,-0.00014629,0.,0.00056102,0.00098913,0.,-0.002 22062,-0.00136281,0.,0.06137821,-0.12488294,0.,0.00213191,-0.00770749, 0.,-0.06940486,0.13378478,0.00511028,-0.00261143,0.00075415,-0.0051102 8,0.00261143,0.00075415,0.,0.,0.00075914,0.,0.,0.00062692,0.,0.,-0.004 63998,0.,0.,-0.00896465,0.,0.,0.00277184,0.,0.,0.00793842||0.,0.,0.000 00246,0.,0.,-0.00000246,-0.00000231,0.00000517,0.,-0.00000231,-0.00000 517,0.,-0.00000069,0.,0.,0.00000069,0.,0.,0.00000231,0.00000517,0.,0.0 0000231,-0.00000517,0.|||@ BRING ME INTO THE COMPANY OF THOSE WHO SEEK TRUTH, AND DELIVER ME FROM THOSE WHO HAVE FOUND IT. Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 18 15:24:08 2018.