Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10046965/Gau-32269.inp" -scrdir="/home/scan-user-1/run/10046965/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 32272. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 4-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1661841.cx1/rwf -------------------------------------------------------------- # freq b3lyp/gen pop=nbo geom=connectivity gfinput pseudo=read -------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------ al2br2cl4 freq opt ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br 0.00016 0.03682 -1.78606 Al 1.73364 -0.00006 -0.00007 Al -1.73368 -0.0001 -0.00002 Br 0.00012 -0.03681 1.78628 Cl 2.75141 1.82889 0.03677 Cl 2.7525 -1.82835 -0.03691 Cl -2.75201 -1.82873 -0.03732 Cl -2.75245 1.82827 0.03708 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 0.000164 0.036824 -1.786057 2 13 0 1.733636 -0.000063 -0.000073 3 13 0 -1.733683 -0.000100 -0.000023 4 35 0 0.000119 -0.036806 1.786276 5 17 0 2.751412 1.828894 0.036770 6 17 0 2.752501 -1.828353 -0.036906 7 17 0 -2.752010 -1.828725 -0.037321 8 17 0 -2.752448 1.828270 0.037079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 2.489182 0.000000 3 Al 2.489479 3.467319 0.000000 4 Br 3.573092 2.489473 2.489635 0.000000 5 Cl 3.755473 2.093397 4.843826 3.756491 0.000000 6 Cl 3.756830 2.093343 4.844555 3.756227 3.657989 7 Cl 3.756702 4.844214 2.093383 3.756420 6.608428 8 Cl 3.756325 4.844495 2.093369 3.756970 5.503860 6 7 8 6 Cl 0.000000 7 Cl 5.504511 0.000000 8 Cl 6.609147 3.657752 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000164 0.036824 -1.786057 2 13 0 1.733636 -0.000063 -0.000073 3 13 0 -1.733683 -0.000100 -0.000023 4 35 0 0.000119 -0.036806 1.786276 5 17 0 2.751412 1.828894 0.036770 6 17 0 2.752501 -1.828353 -0.036906 7 17 0 -2.752010 -1.828725 -0.037321 8 17 0 -2.752448 1.828270 0.037079 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201200 0.2991308 0.2929081 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 13 No pseudopotential on this center. 3 13 No pseudopotential on this center. 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 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 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 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 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0337368414 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.03D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40630854 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 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 canonical form, NReq=31161973. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 9.51D+01 3.63D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 1.06D+01 8.09D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 9.49D-02 9.83D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 1.09D-03 8.30D-03. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 2.33D-06 4.15D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 2.83D-09 1.42D-05. 8 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 3.43D-12 4.28D-07. 2 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 4.20D-15 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 153 with 27 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.53737-101.53736-101.53735-101.53733 -56.15906 Alpha occ. eigenvalues -- -56.15903 -9.47115 -9.47113 -9.47111 -9.47109 Alpha occ. eigenvalues -- -7.23079 -7.23078 -7.23077 -7.23075 -7.22608 Alpha occ. eigenvalues -- -7.22607 -7.22605 -7.22603 -7.22589 -7.22588 Alpha occ. eigenvalues -- -7.22587 -7.22585 -4.24815 -4.24812 -2.80225 Alpha occ. eigenvalues -- -2.80223 -2.80143 -2.80140 -2.79925 -2.79922 Alpha occ. eigenvalues -- -0.85442 -0.84203 -0.83149 -0.83136 -0.83024 Alpha occ. eigenvalues -- -0.82355 -0.49394 -0.48448 -0.43056 -0.42574 Alpha occ. eigenvalues -- -0.41812 -0.40561 -0.40315 -0.38049 -0.37060 Alpha occ. eigenvalues -- -0.36915 -0.35835 -0.35661 -0.35471 -0.34944 Alpha occ. eigenvalues -- -0.34690 -0.34241 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06866 -0.06244 -0.03019 0.01470 0.01666 Alpha virt. eigenvalues -- 0.02756 0.02926 0.04718 0.08946 0.11973 Alpha virt. eigenvalues -- 0.13533 0.14951 0.16254 0.17931 0.18190 Alpha virt. eigenvalues -- 0.21436 0.32020 0.32838 0.32971 0.33799 Alpha virt. eigenvalues -- 0.34031 0.34114 0.34781 0.41245 0.43202 Alpha virt. eigenvalues -- 0.43431 0.43572 0.45086 0.45508 0.46121 Alpha virt. eigenvalues -- 0.48464 0.50133 0.50685 0.53936 0.55140 Alpha virt. eigenvalues -- 0.55994 0.57303 0.59707 0.60591 0.61066 Alpha virt. eigenvalues -- 0.61896 0.62565 0.62894 0.64006 0.67439 Alpha virt. eigenvalues -- 0.68140 0.68423 0.79569 0.84945 0.85001 Alpha virt. eigenvalues -- 0.85078 0.85218 0.85302 0.85404 0.85559 Alpha virt. eigenvalues -- 0.86535 0.89339 0.90282 0.91712 0.92669 Alpha virt. eigenvalues -- 0.94968 0.95385 0.98986 1.01982 1.20476 Alpha virt. eigenvalues -- 1.21268 1.27167 1.27697 19.05577 19.81321 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.815940 0.213377 0.213314 -0.047335 -0.017865 -0.017803 2 Al 0.213377 11.303429 -0.036897 0.213330 0.412330 0.412345 3 Al 0.213314 -0.036897 11.303421 0.213316 -0.004217 -0.004216 4 Br -0.047335 0.213330 0.213316 6.816115 -0.017823 -0.017833 5 Cl -0.017865 0.412330 -0.004217 -0.017823 16.828107 -0.017278 6 Cl -0.017803 0.412345 -0.004216 -0.017833 -0.017278 16.827970 7 Cl -0.017812 -0.004216 0.412327 -0.017828 -0.000001 0.000047 8 Cl -0.017827 -0.004218 0.412340 -0.017802 0.000048 -0.000001 7 8 1 Br -0.017812 -0.017827 2 Al -0.004216 -0.004218 3 Al 0.412327 0.412340 4 Br -0.017828 -0.017802 5 Cl -0.000001 0.000048 6 Cl 0.000047 -0.000001 7 Cl 16.828020 -0.017291 8 Cl -0.017291 16.827981 Mulliken charges: 1 1 Br -0.123988 2 Al 0.490521 3 Al 0.490612 4 Br -0.124139 5 Cl -0.183300 6 Cl -0.183231 7 Cl -0.183246 8 Cl -0.183229 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.123988 2 Al 0.490521 3 Al 0.490612 4 Br -0.124139 5 Cl -0.183300 6 Cl -0.183231 7 Cl -0.183246 8 Cl -0.183229 APT charges: 1 1 Br -0.672022 2 Al 1.848088 3 Al 1.848140 4 Br -0.672070 5 Cl -0.588055 6 Cl -0.588034 7 Cl -0.588029 8 Cl -0.588017 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Br -0.672022 2 Al 1.848088 3 Al 1.848140 4 Br -0.672070 5 Cl -0.588055 6 Cl -0.588034 7 Cl -0.588029 8 Cl -0.588017 Electronic spatial extent (au): = 3338.4795 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= -0.0010 Z= -0.0008 Tot= 0.0015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.6904 YY= -114.1627 ZZ= -104.1944 XY= -0.0031 XZ= -0.0005 YZ= -0.2016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3412 YY= -2.8135 ZZ= 7.1548 XY= -0.0031 XZ= -0.0005 YZ= -0.2016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0108 YYY= 0.0001 ZZZ= 0.0009 XYY= -0.0015 XXY= -0.0025 XXZ= 0.0037 XZZ= 0.0022 YZZ= 0.0008 YYZ= 0.0021 XYZ= 0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2990.9266 YYYY= -1154.9271 ZZZZ= -708.7669 XXXY= -0.0195 XXXZ= -0.0059 YYYX= -0.0201 YYYZ= -3.9964 ZZZX= -0.0023 ZZZY= -4.8364 XXYY= -710.1124 XXZZ= -580.3231 YYZZ= -317.4724 XXYZ= -2.6009 YYXZ= -0.0006 ZZXY= -0.0019 N-N= 7.500337368414D+02 E-N=-7.084742777361D+03 KE= 2.329846480569D+03 Exact polarizability: 125.358 -0.006 105.379 0.000 0.291 90.439 Approx polarizability: 155.086 -0.013 148.822 0.001 0.290 133.307 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: al2br2cl4 freq opt Storage needed: 46708 in NPA, 61958 in NBO ( 917503600 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Br 1 S Val( 4S) 1.86913 -0.75351 2 Br 1 S Ryd( 5S) 0.00016 19.06346 3 Br 1 px Val( 4p) 1.71279 -0.36802 4 Br 1 px Ryd( 5p) 0.00009 0.65747 5 Br 1 py Val( 4p) 1.94907 -0.35541 6 Br 1 py Ryd( 5p) 0.00014 0.54976 7 Br 1 pz Val( 4p) 1.79468 -0.37431 8 Br 1 pz Ryd( 5p) 0.00024 0.60002 9 Al 2 S Cor( 1S) 2.00000 -55.58452 10 Al 2 S Cor( 2S) 1.99963 -4.78838 11 Al 2 S Val( 3S) 0.63822 -0.23635 12 Al 2 S Ryd( 4S) 0.00157 0.19033 13 Al 2 px Cor( 2p) 1.99994 -2.79871 14 Al 2 px Val( 3p) 0.33048 -0.04496 15 Al 2 px Ryd( 4p) 0.00487 0.21853 16 Al 2 py Cor( 2p) 1.99997 -2.79514 17 Al 2 py Val( 3p) 0.33161 -0.03519 18 Al 2 py Ryd( 4p) 0.00782 0.17625 19 Al 2 pz Cor( 2p) 1.99994 -2.80048 20 Al 2 pz Val( 3p) 0.32324 -0.05250 21 Al 2 pz Ryd( 4p) 0.00532 0.18557 22 Al 2 dxy Ryd( 3d) 0.01346 0.63588 23 Al 2 dxz Ryd( 3d) 0.01188 0.54367 24 Al 2 dyz Ryd( 3d) 0.00953 0.45234 25 Al 2 dx2y2 Ryd( 3d) 0.01491 0.53632 26 Al 2 dz2 Ryd( 3d) 0.00525 0.51743 27 Al 3 S Cor( 1S) 2.00000 -55.58454 28 Al 3 S Cor( 2S) 1.99963 -4.78841 29 Al 3 S Val( 3S) 0.63825 -0.23638 30 Al 3 S Ryd( 4S) 0.00157 0.19027 31 Al 3 px Cor( 2p) 1.99994 -2.79874 32 Al 3 px Val( 3p) 0.33046 -0.04497 33 Al 3 px Ryd( 4p) 0.00487 0.21852 34 Al 3 py Cor( 2p) 1.99997 -2.79517 35 Al 3 py Val( 3p) 0.33157 -0.03521 36 Al 3 py Ryd( 4p) 0.00782 0.17624 37 Al 3 pz Cor( 2p) 1.99994 -2.80050 38 Al 3 pz Val( 3p) 0.32321 -0.05254 39 Al 3 pz Ryd( 4p) 0.00532 0.18554 40 Al 3 dxy Ryd( 3d) 0.01346 0.63592 41 Al 3 dxz Ryd( 3d) 0.01188 0.54364 42 Al 3 dyz Ryd( 3d) 0.00952 0.45233 43 Al 3 dx2y2 Ryd( 3d) 0.01491 0.53627 44 Al 3 dz2 Ryd( 3d) 0.00524 0.51742 45 Br 4 S Val( 4S) 1.86918 -0.75350 46 Br 4 S Ryd( 5S) 0.00016 19.06312 47 Br 4 px Val( 4p) 1.71282 -0.36798 48 Br 4 px Ryd( 5p) 0.00009 0.65748 49 Br 4 py Val( 4p) 1.94908 -0.35539 50 Br 4 py Ryd( 5p) 0.00014 0.54976 51 Br 4 pz Val( 4p) 1.79466 -0.37428 52 Br 4 pz Ryd( 5p) 0.00024 0.60005 53 Cl 5 S Cor( 1S) 2.00000 -100.78224 54 Cl 5 S Cor( 2S) 1.99977 -9.86996 55 Cl 5 S Val( 3S) 1.88502 -1.10053 56 Cl 5 S Ryd( 4S) 0.00043 0.65677 57 Cl 5 px Cor( 2p) 1.99997 -7.22319 58 Cl 5 px Val( 3p) 1.88023 -0.34982 59 Cl 5 px Ryd( 4p) 0.00057 0.55110 60 Cl 5 py Cor( 2p) 1.99995 -7.22539 61 Cl 5 py Val( 3p) 1.79010 -0.36883 62 Cl 5 py Ryd( 4p) 0.00118 0.49524 63 Cl 5 pz Cor( 2p) 1.99999 -7.22226 64 Cl 5 pz Val( 3p) 1.92211 -0.34249 65 Cl 5 pz Ryd( 4p) 0.00044 0.50598 66 Cl 5 dxy Ryd( 3d) 0.00320 0.94154 67 Cl 5 dxz Ryd( 3d) 0.00044 0.85422 68 Cl 5 dyz Ryd( 3d) 0.00122 0.86396 69 Cl 5 dx2y2 Ryd( 3d) 0.00222 0.89927 70 Cl 5 dz2 Ryd( 3d) 0.00121 0.88998 71 Cl 6 S Cor( 1S) 2.00000 -100.78221 72 Cl 6 S Cor( 2S) 1.99977 -9.87004 73 Cl 6 S Val( 3S) 1.88501 -1.10057 74 Cl 6 S Ryd( 4S) 0.00043 0.65669 75 Cl 6 px Cor( 2p) 1.99997 -7.22323 76 Cl 6 px Val( 3p) 1.88009 -0.34986 77 Cl 6 px Ryd( 4p) 0.00057 0.55108 78 Cl 6 py Cor( 2p) 1.99995 -7.22542 79 Cl 6 py Val( 3p) 1.79022 -0.36884 80 Cl 6 py Ryd( 4p) 0.00118 0.49524 81 Cl 6 pz Cor( 2p) 1.99999 -7.22229 82 Cl 6 pz Val( 3p) 1.92210 -0.34251 83 Cl 6 pz Ryd( 4p) 0.00044 0.50599 84 Cl 6 dxy Ryd( 3d) 0.00320 0.94163 85 Cl 6 dxz Ryd( 3d) 0.00044 0.85420 86 Cl 6 dyz Ryd( 3d) 0.00122 0.86393 87 Cl 6 dx2y2 Ryd( 3d) 0.00222 0.89914 88 Cl 6 dz2 Ryd( 3d) 0.00121 0.88996 89 Cl 7 S Cor( 1S) 2.00000 -100.78221 90 Cl 7 S Cor( 2S) 1.99977 -9.87004 91 Cl 7 S Val( 3S) 1.88502 -1.10057 92 Cl 7 S Ryd( 4S) 0.00043 0.65669 93 Cl 7 px Cor( 2p) 1.99997 -7.22322 94 Cl 7 px Val( 3p) 1.88014 -0.34985 95 Cl 7 px Ryd( 4p) 0.00057 0.55110 96 Cl 7 py Cor( 2p) 1.99995 -7.22542 97 Cl 7 py Val( 3p) 1.79018 -0.36885 98 Cl 7 py Ryd( 4p) 0.00118 0.49524 99 Cl 7 pz Cor( 2p) 1.99999 -7.22229 100 Cl 7 pz Val( 3p) 1.92210 -0.34251 101 Cl 7 pz Ryd( 4p) 0.00044 0.50597 102 Cl 7 dxy Ryd( 3d) 0.00320 0.94157 103 Cl 7 dxz Ryd( 3d) 0.00044 0.85420 104 Cl 7 dyz Ryd( 3d) 0.00122 0.86394 105 Cl 7 dx2y2 Ryd( 3d) 0.00222 0.89920 106 Cl 7 dz2 Ryd( 3d) 0.00121 0.88996 107 Cl 8 S Cor( 1S) 2.00000 -100.78220 108 Cl 8 S Cor( 2S) 1.99977 -9.87005 109 Cl 8 S Val( 3S) 1.88502 -1.10057 110 Cl 8 S Ryd( 4S) 0.00043 0.65667 111 Cl 8 px Cor( 2p) 1.99997 -7.22323 112 Cl 8 px Val( 3p) 1.88010 -0.34986 113 Cl 8 px Ryd( 4p) 0.00057 0.55109 114 Cl 8 py Cor( 2p) 1.99995 -7.22542 115 Cl 8 py Val( 3p) 1.79022 -0.36884 116 Cl 8 py Ryd( 4p) 0.00118 0.49524 117 Cl 8 pz Cor( 2p) 1.99999 -7.22229 118 Cl 8 pz Val( 3p) 1.92209 -0.34251 119 Cl 8 pz Ryd( 4p) 0.00044 0.50598 120 Cl 8 dxy Ryd( 3d) 0.00320 0.94162 121 Cl 8 dxz Ryd( 3d) 0.00044 0.85420 122 Cl 8 dyz Ryd( 3d) 0.00122 0.86393 123 Cl 8 dx2y2 Ryd( 3d) 0.00222 0.89915 124 Cl 8 dz2 Ryd( 3d) 0.00121 0.88995 [ 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 -0.32630 28.00000 7.32567 0.00063 35.32630 Al 2 1.30237 9.99947 1.62356 0.07461 11.69763 Al 3 1.30245 9.99947 1.62349 0.07459 11.69755 Br 4 -0.32637 28.00000 7.32573 0.00063 35.32637 Cl 5 -0.48806 9.99968 7.47746 0.01092 17.48806 Cl 6 -0.48801 9.99968 7.47741 0.01092 17.48801 Cl 7 -0.48804 9.99968 7.47744 0.01092 17.48804 Cl 8 -0.48803 9.99968 7.47743 0.01092 17.48803 ======================================================================= * Total * 0.00000 115.99767 47.80820 0.19414 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99767 ( 99.9961% of 60) Valence 47.80820 ( 99.6004% of 48) Natural Minimal Basis 163.80586 ( 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) Al 2 [core]3S( 0.64)3p( 0.99)3d( 0.06)4p( 0.02) Al 3 [core]3S( 0.64)3p( 0.99)3d( 0.06)4p( 0.02) Br 4 [core]4S( 1.87)4p( 5.46) Cl 5 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 7 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 8 [core]3S( 1.89)3p( 5.59)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 162.95515 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 0.86402 ( 0.527% of 164) Rydberg non-Lewis 0.18083 ( 0.110% of 164) ================== ============================ Total non-Lewis 1.04485 ( 0.637% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96181) BD ( 1)Br 1 -Al 2 ( 85.60%) 0.9252*Br 1 s( 18.73%)p 4.34( 81.27%) 0.4328 -0.0028 0.7070 -0.0017 -0.0117 -0.0001 0.5591 0.0057 ( 14.40%) 0.3794*Al 2 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 0.0002 -0.5429 -0.0107 0.0000 0.0140 0.0009 -0.0002 -0.6905 -0.0416 -0.0030 0.1457 -0.0035 0.0828 0.0515 2. (1.96180) BD ( 1)Br 1 -Al 3 ( 85.61%) 0.9252*Br 1 s( 18.72%)p 4.34( 81.28%) -0.4327 0.0028 0.7072 -0.0017 0.0116 0.0001 -0.5590 -0.0057 ( 14.39%) 0.3794*Al 3 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0252 0.0002 -0.5429 -0.0107 0.0000 -0.0142 -0.0009 0.0002 0.6905 0.0416 -0.0030 0.1457 0.0035 -0.0828 -0.0515 3. (1.96181) BD ( 1)Al 2 -Br 4 ( 14.39%) 0.3794*Al 2 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0252 0.0002 -0.5428 -0.0107 0.0000 -0.0142 -0.0009 0.0002 0.6906 0.0416 0.0030 -0.1457 -0.0035 0.0828 0.0515 ( 85.61%) 0.9252*Br 4 s( 18.73%)p 4.34( 81.27%) 0.4327 -0.0028 0.7071 -0.0017 0.0115 0.0001 -0.5592 -0.0057 4. (1.97621) BD ( 1)Al 2 -Cl 5 ( 17.21%) 0.4148*Al 2 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.4275 0.0240 0.0000 0.6957 0.0416 0.0000 0.0141 0.0008 0.1189 0.0024 0.0042 -0.0852 -0.0696 ( 82.79%) 0.9099*Cl 5 s( 29.21%)p 2.41( 70.52%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 -0.4232 0.0106 0.0000 -0.7247 0.0236 0.0000 -0.0145 0.0005 0.0391 0.0008 0.0013 -0.0225 -0.0256 5. (1.97622) BD ( 1)Al 2 -Cl 6 ( 17.21%) 0.4148*Al 2 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0176 0.0000 0.4278 0.0240 0.0000 -0.6955 -0.0416 0.0000 -0.0141 -0.0008 -0.1190 -0.0024 0.0042 -0.0850 -0.0696 ( 82.79%) 0.9099*Cl 6 s( 29.21%)p 2.41( 70.52%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 -0.4237 0.0106 0.0000 0.7244 -0.0236 0.0000 0.0145 -0.0005 -0.0391 -0.0008 0.0013 -0.0225 -0.0256 6. (1.96180) BD ( 1)Al 3 -Br 4 ( 14.39%) 0.3794*Al 3 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0252 0.0002 -0.5428 -0.0107 0.0000 0.0141 0.0009 -0.0002 -0.6906 -0.0416 0.0030 -0.1457 0.0035 -0.0828 -0.0515 ( 85.61%) 0.9252*Br 4 s( 18.72%)p 4.34( 81.28%) -0.4326 0.0028 0.7072 -0.0017 -0.0115 -0.0001 0.5591 0.0057 7. (1.97621) BD ( 1)Al 3 -Cl 7 ( 17.21%) 0.4148*Al 3 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0176 0.0000 -0.4276 -0.0240 0.0000 -0.6957 -0.0417 0.0000 -0.0143 -0.0009 0.1190 0.0024 0.0042 -0.0851 -0.0696 ( 82.79%) 0.9099*Cl 7 s( 29.21%)p 2.41( 70.52%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.4236 -0.0106 0.0000 0.7245 -0.0236 0.0000 0.0148 -0.0005 0.0391 0.0008 0.0014 -0.0225 -0.0256 8. (1.97621) BD ( 1)Al 3 -Cl 8 ( 17.21%) 0.4148*Al 3 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0176 0.0000 -0.4277 -0.0240 0.0000 0.6956 0.0416 0.0000 0.0142 0.0008 -0.1190 -0.0024 0.0042 -0.0851 -0.0696 ( 82.79%) 0.9099*Cl 8 s( 29.21%)p 2.41( 70.52%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.4237 -0.0106 0.0000 -0.7244 0.0236 0.0000 -0.0146 0.0005 -0.0391 -0.0008 0.0014 -0.0225 -0.0256 9. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99962) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 11. (1.99994) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99997) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99993) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 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 15. (1.99962) CR ( 2)Al 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 16. (1.99994) CR ( 3)Al 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99997) CR ( 4)Al 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99993) CR ( 5)Al 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 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99977) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99997) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99995) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99999) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99977) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99997) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99995) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99999) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 1)Cl 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99977) CR ( 2)Cl 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99997) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99995) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99999) CR ( 5)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Cl 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99977) CR ( 2)Cl 8 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99997) CR ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99995) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99999) CR ( 5)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.97897) LP ( 1)Br 1 s( 62.54%)p 0.60( 37.46%) 0.7908 0.0033 0.0000 0.0000 0.0126 0.0000 -0.6119 0.0008 40. (1.94914) LP ( 2)Br 1 s( 0.00%)p 1.00(100.00%) 0.0001 0.0000 0.0001 0.0000 0.9998 -0.0018 0.0207 0.0000 41. (1.97898) LP ( 1)Br 4 s( 62.55%)p 0.60( 37.45%) 0.7909 0.0033 0.0000 0.0000 -0.0126 0.0000 0.6118 -0.0008 42. (1.94916) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0018 0.0206 0.0000 43. (1.98279) LP ( 1)Cl 5 s( 70.65%)p 0.42( 29.33%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0040 0.0001 0.2365 -0.0046 0.0002 0.4870 -0.0084 0.0000 0.0099 -0.0002 -0.0106 -0.0002 -0.0004 0.0073 0.0075 44. (1.93050) LP ( 2)Cl 5 s( 0.12%)p99.99( 99.80%)d 0.66( 0.08%) 0.0000 0.0000 0.0348 0.0005 0.0000 0.8737 0.0096 0.0000 -0.4841 -0.0051 0.0000 -0.0072 -0.0001 -0.0138 -0.0003 0.0004 -0.0247 0.0003 45. (1.92403) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0022 0.0000 0.0000 0.0189 0.0002 0.0000 -0.9993 -0.0126 -0.0003 0.0140 0.0248 0.0004 0.0009 46. (1.98279) LP ( 1)Cl 6 s( 70.65%)p 0.42( 29.33%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0040 0.0001 0.2367 -0.0046 -0.0002 -0.4869 0.0084 0.0000 -0.0098 0.0002 0.0106 0.0002 -0.0004 0.0073 0.0075 47. (1.93048) LP ( 2)Cl 6 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0349 0.0005 0.0000 0.8734 0.0096 0.0000 0.4847 0.0051 0.0000 0.0083 0.0001 0.0138 0.0003 0.0004 -0.0247 0.0003 48. (1.92401) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0013 0.0000 0.0000 -0.0194 -0.0002 0.0000 0.9993 0.0126 0.0003 -0.0140 0.0248 0.0005 0.0009 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 -0.0099 0.0002 -0.0106 -0.0002 -0.0004 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 0.0350 0.0005 0.0000 -0.8736 -0.0096 0.0000 0.4844 0.0051 0.0000 0.0089 0.0001 -0.0138 -0.0003 0.0005 -0.0247 0.0003 51. (1.92401) LP ( 3)Cl 7 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0008 0.0000 0.0000 -0.0199 -0.0003 0.0000 0.9993 0.0126 -0.0003 0.0140 0.0248 0.0005 0.0009 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 -0.2366 0.0046 0.0002 0.4869 -0.0084 0.0000 0.0099 -0.0002 0.0106 0.0002 -0.0004 0.0073 0.0075 53. (1.93049) LP ( 2)Cl 8 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0350 0.0005 0.0000 -0.8735 -0.0096 0.0000 -0.4846 -0.0051 0.0000 -0.0085 -0.0001 0.0138 0.0003 0.0005 -0.0247 0.0003 54. (1.92401) LP ( 3)Cl 8 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0011 0.0000 0.0000 0.0196 0.0002 0.0000 -0.9993 -0.0126 0.0003 -0.0140 0.0248 0.0005 0.0009 55. (0.00026) RY*( 1)Br 1 s( 35.86%)p 1.79( 64.14%) -0.0046 0.5988 0.0000 -0.0001 0.0000 -0.0169 -0.0016 0.8007 56. (0.00013) RY*( 2)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0005 0.0000 0.0006 0.0018 0.9998 0.0000 0.0207 57. (0.00008) RY*( 3)Br 1 s( 0.00%)p 1.00(100.00%) 58. (0.00000) RY*( 4)Br 1 s( 64.14%)p 0.56( 35.86%) 59. (0.02351) RY*( 1)Al 2 s( 0.36%)p41.93( 14.93%)d99.99( 84.71%) 0.0000 0.0000 0.0347 0.0485 0.0000 0.1986 -0.3315 0.0000 0.0001 -0.0002 0.0000 0.0002 -0.0004 0.0001 0.0009 -0.0284 0.8674 0.3064 60. (0.02117) RY*( 2)Al 2 s( 0.00%)p 1.00( 19.68%)d 4.08( 80.32%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0002 -0.0003 0.0000 0.0038 -0.0065 0.0000 -0.2125 0.3893 0.0207 -0.8960 0.0000 0.0009 0.0004 61. (0.01920) RY*( 3)Al 2 s( 0.00%)p 1.00( 32.29%)d 2.10( 67.71%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 -0.0002 0.0000 -0.1731 0.5411 0.0000 -0.0029 0.0097 0.8227 0.0193 0.0001 -0.0002 0.0001 62. (0.00952) RY*( 4)Al 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.9992 0.0205 0.0349 63. (0.00411) RY*( 5)Al 2 s( 0.00%)p 1.00( 70.52%)d 0.42( 29.47%) 0.0000 0.0000 0.0005 0.0057 0.0000 0.0005 -0.0169 0.0000 0.0426 0.8384 0.0000 0.0008 0.0154 -0.5424 -0.0120 -0.0002 -0.0118 0.0146 64. (0.00409) RY*( 6)Al 2 s( 5.11%)p 8.10( 41.40%)d10.47( 53.49%) 0.0000 0.0000 0.0186 0.2253 0.0000 0.0212 -0.6427 0.0000 -0.0011 -0.0219 0.0000 0.0000 -0.0010 0.0138 0.0001 -0.0103 -0.4638 0.5653 65. (0.00324) RY*( 7)Al 2 s( 0.00%)p 1.00( 84.57%)d 0.18( 15.43%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0004 0.0000 -0.0005 -0.0170 0.0000 0.0276 0.9190 -0.0089 0.3927 0.0001 -0.0002 0.0003 66. (0.00204) RY*( 8)Al 2 s( 1.18%)p39.95( 47.15%)d43.78( 51.67%) 0.0000 0.0000 0.0108 0.1081 0.0000 0.0664 0.6834 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0001 -0.0249 -0.0150 0.7183 67. (0.00101) RY*( 9)Al 2 s( 93.34%)p 0.01( 0.89%)d 0.06( 5.78%) 0.0000 0.0000 -0.0101 0.9661 0.0000 0.0215 0.0916 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 -0.0002 0.0001 0.0066 0.0589 -0.2329 68. (0.02351) RY*( 1)Al 3 s( 0.36%)p41.85( 14.93%)d99.99( 84.72%) 0.0000 0.0000 0.0347 0.0486 0.0000 -0.1985 0.3314 0.0000 0.0000 0.0001 0.0000 0.0001 -0.0001 0.0001 -0.0003 -0.0286 0.8675 0.3062 69. (0.02117) RY*( 2)Al 3 s( 0.00%)p 1.00( 19.67%)d 4.08( 80.33%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0040 -0.0071 0.0000 -0.2125 0.3892 -0.0198 0.8961 0.0000 0.0002 0.0002 70. (0.01920) RY*( 3)Al 3 s( 0.00%)p 1.00( 32.30%)d 2.10( 67.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.1731 -0.5412 0.0000 0.0032 -0.0103 0.8226 0.0184 0.0001 -0.0001 0.0000 71. (0.00952) RY*( 4)Al 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 -0.0001 0.9992 0.0205 0.0353 72. (0.00409) RY*( 5)Al 3 s( 5.13%)p 8.07( 41.44%)d10.41( 53.43%) 0.0000 0.0000 0.0186 0.2258 0.0000 -0.0212 0.6434 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 -0.0001 0.0000 -0.0104 -0.4638 0.5649 73. (0.00410) RY*( 6)Al 3 s( 0.00%)p 1.00( 70.53%)d 0.42( 29.47%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0426 0.8386 0.0000 0.0008 0.0161 0.5427 0.0117 0.0001 -0.0001 0.0000 74. (0.00324) RY*( 7)Al 3 s( 0.00%)p 1.00( 84.58%)d 0.18( 15.42%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 -0.0005 -0.0177 0.0000 0.0275 0.9191 0.0086 -0.3926 -0.0001 0.0000 -0.0001 75. (0.00204) RY*( 8)Al 3 s( 1.19%)p39.50( 47.08%)d43.40( 51.72%) 0.0000 0.0000 0.0108 0.1086 0.0000 -0.0664 -0.6830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0002 -0.0251 -0.0153 0.7186 76. (0.00101) RY*( 9)Al 3 s( 93.31%)p 0.01( 0.89%)d 0.06( 5.81%) 0.0000 0.0000 -0.0102 0.9659 0.0000 -0.0215 -0.0917 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0068 0.0591 -0.2335 77. (0.00026) RY*( 1)Br 4 s( 35.83%)p 1.79( 64.17%) -0.0046 0.5986 0.0000 -0.0001 0.0000 0.0166 0.0016 -0.8009 78. (0.00013) RY*( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 0.0000 0.0005 -0.0018 -0.9998 0.0000 -0.0205 79. (0.00008) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 80. (0.00000) RY*( 4)Br 4 s( 64.17%)p 0.56( 35.83%) 81. (0.00044) RY*( 1)Cl 5 s( 68.06%)p 0.33( 22.40%)d 0.14( 9.54%) 0.0000 0.0000 -0.0015 0.8250 0.0000 0.0086 -0.3330 0.0000 0.0032 -0.3361 0.0000 0.0001 -0.0069 0.3063 0.0062 0.0007 0.0218 -0.0333 82. (0.00015) RY*( 2)Cl 5 s( 1.04%)p66.32( 69.09%)d28.68( 29.87%) 0.0000 0.0000 -0.0016 0.1021 0.0000 0.0095 0.8029 0.0000 0.0038 -0.2149 0.0000 0.0000 0.0011 0.3288 0.0059 -0.0080 0.4361 -0.0185 83. (0.00015) RY*( 3)Cl 5 s( 0.00%)p 1.00( 89.77%)d 0.11( 10.23%) 0.0000 0.0000 0.0000 0.0006 0.0000 0.0001 0.0043 0.0000 -0.0004 0.0184 0.0000 0.0187 -0.9471 -0.0046 0.3018 0.1055 0.0049 0.0038 84. (0.00012) RY*( 4)Cl 5 s( 0.09%)p99.99( 42.70%)d99.99( 57.21%) 0.0000 0.0000 0.0001 0.0305 0.0000 -0.0244 0.3321 0.0000 0.0114 -0.5620 0.0000 0.0002 -0.0127 -0.3077 -0.0083 0.0178 -0.6697 -0.1688 85. (0.00009) RY*( 5)Cl 5 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 86. (0.00005) RY*( 6)Cl 5 s( 2.04%)p18.08( 36.86%)d29.96( 61.10%) 87. (0.00001) RY*( 7)Cl 5 s( 0.00%)p 1.00( 1.25%)d78.86( 98.75%) 88. (0.00001) RY*( 8)Cl 5 s( 27.63%)p 0.87( 23.93%)d 1.75( 48.45%) 89. (0.00001) RY*( 9)Cl 5 s( 1.16%)p 4.62( 5.38%)d80.32( 93.46%) 90. (0.00044) RY*( 1)Cl 6 s( 68.06%)p 0.33( 22.38%)d 0.14( 9.56%) 0.0000 0.0000 -0.0015 0.8250 0.0000 0.0086 -0.3329 0.0000 -0.0032 0.3360 0.0000 -0.0001 0.0068 -0.3065 -0.0061 0.0007 0.0225 -0.0333 91. (0.00015) RY*( 2)Cl 6 s( 1.04%)p66.80( 69.21%)d28.71( 29.75%) 0.0000 0.0000 -0.0016 0.1018 0.0000 0.0095 0.8033 0.0000 -0.0038 0.2161 0.0000 0.0000 -0.0011 -0.3274 -0.0060 -0.0079 0.4358 -0.0186 92. (0.00015) RY*( 3)Cl 6 s( 0.00%)p 1.00( 89.75%)d 0.11( 10.25%) 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0044 0.0000 0.0004 -0.0181 0.0000 -0.0188 0.9470 0.0046 -0.3021 0.1057 0.0046 0.0037 93. (0.00012) RY*( 4)Cl 6 s( 0.10%)p99.99( 42.56%)d99.99( 57.35%) 0.0000 0.0000 0.0001 0.0308 0.0000 -0.0244 0.3309 0.0000 -0.0114 0.5614 0.0000 -0.0002 0.0119 0.3076 0.0076 0.0184 -0.6708 -0.1687 94. (0.00009) RY*( 5)Cl 6 s( 0.00%)p 1.00( 9.08%)d10.01( 90.92%) 95. (0.00005) RY*( 6)Cl 6 s( 2.03%)p18.11( 36.85%)d30.04( 61.11%) 96. (0.00001) RY*( 7)Cl 6 s( 0.00%)p 1.00( 1.25%)d78.83( 98.75%) 97. (0.00001) RY*( 8)Cl 6 s( 27.63%)p 0.87( 23.96%)d 1.75( 48.41%) 98. (0.00001) RY*( 9)Cl 6 s( 1.17%)p 4.62( 5.39%)d80.10( 93.45%) 99. (0.00044) RY*( 1)Cl 7 s( 68.06%)p 0.33( 22.38%)d 0.14( 9.56%) 0.0000 0.0000 -0.0015 0.8250 0.0000 -0.0086 0.3329 0.0000 -0.0032 0.3359 0.0000 -0.0001 0.0068 0.3066 0.0062 0.0007 0.0225 -0.0332 100. (0.00015) RY*( 2)Cl 7 s( 1.03%)p67.02( 69.17%)d28.87( 29.80%) 0.0000 0.0000 -0.0016 0.1016 0.0000 -0.0095 -0.8031 0.0000 -0.0038 0.2159 0.0000 0.0000 -0.0010 0.3279 0.0056 -0.0083 0.4359 -0.0185 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 0.0006 0.0000 0.0000 -0.0043 0.0000 0.0004 -0.0182 0.0000 -0.0187 0.9471 -0.0044 0.3019 0.1055 0.0046 0.0037 102. (0.00012) RY*( 4)Cl 7 s( 0.10%)p99.99( 42.59%)d99.99( 57.31%) 0.0000 0.0000 0.0001 0.0311 0.0000 0.0244 -0.3314 0.0000 -0.0114 0.5615 0.0000 -0.0002 0.0119 -0.3079 -0.0069 0.0191 -0.6704 -0.1686 103. (0.00009) RY*( 5)Cl 7 s( 0.00%)p 1.00( 9.06%)d10.04( 90.94%) 104. (0.00005) RY*( 6)Cl 7 s( 2.04%)p18.08( 36.86%)d29.97( 61.10%) 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( 23.96%)d 1.75( 48.41%) 107. (0.00001) RY*( 9)Cl 7 s( 1.16%)p 4.62( 5.38%)d80.25( 93.45%) 108. (0.00044) RY*( 1)Cl 8 s( 68.06%)p 0.33( 22.37%)d 0.14( 9.57%) 0.0000 0.0000 -0.0015 0.8250 0.0000 -0.0086 0.3328 0.0000 0.0032 -0.3359 0.0000 0.0001 -0.0069 -0.3066 -0.0062 0.0007 0.0227 -0.0332 109. (0.00015) RY*( 2)Cl 8 s( 1.03%)p67.15( 69.23%)d28.84( 29.74%) 0.0000 0.0000 -0.0016 0.1015 0.0000 -0.0095 -0.8034 0.0000 0.0038 -0.2163 0.0000 0.0000 0.0009 -0.3273 -0.0055 -0.0084 0.4357 -0.0186 110. (0.00015) RY*( 3)Cl 8 s( 0.00%)p 1.00( 89.76%)d 0.11( 10.24%) 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0044 0.0000 -0.0004 0.0183 0.0000 0.0187 -0.9471 0.0046 -0.3020 0.1054 0.0046 0.0037 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 -0.3307 0.0000 0.0114 -0.5613 0.0000 0.0002 -0.0120 0.3078 0.0074 0.0187 -0.6709 -0.1686 112. (0.00009) RY*( 5)Cl 8 s( 0.00%)p 1.00( 9.06%)d10.04( 90.94%) 113. (0.00005) RY*( 6)Cl 8 s( 2.04%)p18.09( 36.88%)d29.96( 61.09%) 114. (0.00001) RY*( 7)Cl 8 s( 0.00%)p 1.00( 1.26%)d78.62( 98.74%) 115. (0.00001) RY*( 8)Cl 8 s( 27.63%)p 0.87( 23.95%)d 1.75( 48.42%) 116. (0.00001) RY*( 9)Cl 8 s( 1.17%)p 4.62( 5.39%)d80.15( 93.45%) 117. (0.13521) BD*( 1)Br 1 -Al 2 ( 14.40%) 0.3794*Br 1 s( 18.73%)p 4.34( 81.27%) -0.4328 0.0028 -0.7070 0.0017 0.0117 0.0001 -0.5591 -0.0057 ( 85.60%) -0.9252*Al 2 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 -0.0002 0.5429 0.0107 0.0000 -0.0140 -0.0009 0.0002 0.6905 0.0416 0.0030 -0.1457 0.0035 -0.0828 -0.0515 118. (0.13524) BD*( 1)Br 1 -Al 3 ( 14.39%) 0.3794*Br 1 s( 18.72%)p 4.34( 81.28%) 0.4327 -0.0028 -0.7072 0.0017 -0.0116 -0.0001 0.5590 0.0057 ( 85.61%) -0.9252*Al 3 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0252 -0.0002 0.5429 0.0107 0.0000 0.0142 0.0009 -0.0002 -0.6905 -0.0416 0.0030 -0.1457 -0.0035 0.0828 0.0515 119. (0.13525) BD*( 1)Al 2 -Br 4 ( 85.61%) 0.9252*Al 2 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0252 0.0002 -0.5428 -0.0107 0.0000 -0.0142 -0.0009 0.0002 0.6906 0.0416 0.0030 -0.1457 -0.0035 0.0828 0.0515 ( 14.39%) -0.3794*Br 4 s( 18.73%)p 4.34( 81.27%) 0.4327 -0.0028 0.7071 -0.0017 0.0115 0.0001 -0.5592 -0.0057 120. (0.08078) BD*( 1)Al 2 -Cl 5 ( 82.79%) 0.9099*Al 2 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.4275 0.0240 0.0000 0.6957 0.0416 0.0000 0.0141 0.0008 0.1189 0.0024 0.0042 -0.0852 -0.0696 ( 17.21%) -0.4148*Cl 5 s( 29.21%)p 2.41( 70.52%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 -0.4232 0.0106 0.0000 -0.7247 0.0236 0.0000 -0.0145 0.0005 0.0391 0.0008 0.0013 -0.0225 -0.0256 121. (0.08076) BD*( 1)Al 2 -Cl 6 ( 82.79%) 0.9099*Al 2 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0176 0.0000 0.4278 0.0240 0.0000 -0.6955 -0.0416 0.0000 -0.0141 -0.0008 -0.1190 -0.0024 0.0042 -0.0850 -0.0696 ( 17.21%) -0.4148*Cl 6 s( 29.21%)p 2.41( 70.52%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 -0.4237 0.0106 0.0000 0.7244 -0.0236 0.0000 0.0145 -0.0005 -0.0391 -0.0008 0.0013 -0.0225 -0.0256 122. (0.13525) BD*( 1)Al 3 -Br 4 ( 85.61%) 0.9252*Al 3 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0252 0.0002 -0.5428 -0.0107 0.0000 0.0141 0.0009 -0.0002 -0.6906 -0.0416 0.0030 -0.1457 0.0035 -0.0828 -0.0515 ( 14.39%) -0.3794*Br 4 s( 18.72%)p 4.34( 81.28%) -0.4326 0.0028 0.7072 -0.0017 -0.0115 -0.0001 0.5591 0.0057 123. (0.08076) BD*( 1)Al 3 -Cl 7 ( 82.79%) 0.9099*Al 3 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0176 0.0000 -0.4276 -0.0240 0.0000 -0.6957 -0.0417 0.0000 -0.0143 -0.0009 0.1190 0.0024 0.0042 -0.0851 -0.0696 ( 17.21%) -0.4148*Cl 7 s( 29.21%)p 2.41( 70.52%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.4236 -0.0106 0.0000 0.7245 -0.0236 0.0000 0.0148 -0.0005 0.0391 0.0008 0.0014 -0.0225 -0.0256 124. (0.08076) BD*( 1)Al 3 -Cl 8 ( 82.79%) 0.9099*Al 3 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0176 0.0000 -0.4277 -0.0240 0.0000 0.6956 0.0416 0.0000 0.0142 0.0008 -0.1190 -0.0024 0.0042 -0.0851 -0.0696 ( 17.21%) -0.4148*Cl 8 s( 29.21%)p 2.41( 70.52%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.4237 -0.0106 0.0000 -0.7244 0.0236 0.0000 -0.0146 0.0005 -0.0391 -0.0008 0.0014 -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 2 44.2 358.8 51.3 359.0 7.2 142.9 178.5 7.1 2. BD ( 1)Br 1 -Al 3 44.2 181.2 51.3 181.0 7.2 142.9 1.6 7.1 3. BD ( 1)Al 2 -Br 4 44.1 181.2 37.1 181.6 7.1 128.7 0.9 7.2 4. BD ( 1)Al 2 -Cl 5 89.0 60.9 89.0 58.5 2.4 91.0 239.5 1.4 5. BD ( 1)Al 2 -Cl 6 91.0 299.1 91.0 301.5 2.4 89.0 120.5 1.4 6. BD ( 1)Al 3 -Br 4 44.2 358.8 37.1 358.5 7.1 128.7 179.1 7.2 7. BD ( 1)Al 3 -Cl 7 91.0 240.9 91.0 238.5 2.4 89.0 59.5 1.4 8. BD ( 1)Al 3 -Cl 8 89.0 119.1 89.0 121.5 2.4 91.0 300.5 1.4 39. LP ( 1)Br 1 -- -- 178.8 90.1 -- -- -- -- 40. LP ( 2)Br 1 -- -- 88.8 90.0 -- -- -- -- 41. LP ( 1)Br 4 -- -- 1.2 269.9 -- -- -- -- 42. LP ( 2)Br 4 -- -- 88.8 90.0 -- -- -- -- 43. LP ( 1)Cl 5 -- -- 89.0 64.1 -- -- -- -- 44. LP ( 2)Cl 5 -- -- 90.4 331.0 -- -- -- -- 45. LP ( 3)Cl 5 -- -- 178.9 83.4 -- -- -- -- 46. LP ( 1)Cl 6 -- -- 91.0 295.9 -- -- -- -- 47. LP ( 2)Cl 6 -- -- 89.5 29.0 -- -- -- -- 48. LP ( 3)Cl 6 -- -- 1.1 273.8 -- -- -- -- 49. LP ( 1)Cl 7 -- -- 91.1 244.2 -- -- -- -- 50. LP ( 2)Cl 7 -- -- 89.5 151.0 -- -- -- -- 51. LP ( 3)Cl 7 -- -- 1.1 267.6 -- -- -- -- 52. LP ( 1)Cl 8 -- -- 88.9 115.9 -- -- -- -- 53. LP ( 2)Cl 8 -- -- 90.5 209.0 -- -- -- -- 54. LP ( 3)Cl 8 -- -- 178.9 93.3 -- -- -- -- 117. BD*( 1)Br 1 -Al 2 44.2 358.8 51.3 359.0 7.2 142.9 178.5 7.1 118. BD*( 1)Br 1 -Al 3 44.2 181.2 51.3 181.0 7.2 142.9 1.6 7.1 119. BD*( 1)Al 2 -Br 4 44.1 181.2 37.1 181.6 7.1 128.7 0.9 7.2 122. BD*( 1)Al 3 -Br 4 44.2 358.8 37.1 358.5 7.1 128.7 179.1 7.2 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Br 1 -Al 2 / 72. RY*( 5)Al 3 0.56 0.85 0.020 1. BD ( 1)Br 1 -Al 2 /118. BD*( 1)Br 1 -Al 3 0.63 0.54 0.017 1. BD ( 1)Br 1 -Al 2 /119. BD*( 1)Al 2 -Br 4 3.07 0.54 0.037 1. BD ( 1)Br 1 -Al 2 /120. BD*( 1)Al 2 -Cl 5 1.85 0.64 0.031 1. BD ( 1)Br 1 -Al 2 /121. BD*( 1)Al 2 -Cl 6 1.84 0.64 0.031 1. BD ( 1)Br 1 -Al 2 /122. BD*( 1)Al 3 -Br 4 2.10 0.54 0.031 1. BD ( 1)Br 1 -Al 2 /123. BD*( 1)Al 3 -Cl 7 0.52 0.64 0.016 1. BD ( 1)Br 1 -Al 2 /124. BD*( 1)Al 3 -Cl 8 0.52 0.64 0.016 2. BD ( 1)Br 1 -Al 3 / 64. RY*( 6)Al 2 0.56 0.85 0.020 2. BD ( 1)Br 1 -Al 3 /117. BD*( 1)Br 1 -Al 2 0.63 0.54 0.017 2. BD ( 1)Br 1 -Al 3 /119. BD*( 1)Al 2 -Br 4 2.10 0.54 0.031 2. BD ( 1)Br 1 -Al 3 /120. BD*( 1)Al 2 -Cl 5 0.52 0.64 0.016 2. BD ( 1)Br 1 -Al 3 /121. BD*( 1)Al 2 -Cl 6 0.52 0.64 0.016 2. BD ( 1)Br 1 -Al 3 /122. BD*( 1)Al 3 -Br 4 3.08 0.53 0.037 2. BD ( 1)Br 1 -Al 3 /123. BD*( 1)Al 3 -Cl 7 1.84 0.64 0.031 2. BD ( 1)Br 1 -Al 3 /124. BD*( 1)Al 3 -Cl 8 1.84 0.64 0.031 3. BD ( 1)Al 2 -Br 4 / 72. RY*( 5)Al 3 0.56 0.85 0.020 3. BD ( 1)Al 2 -Br 4 /117. BD*( 1)Br 1 -Al 2 3.07 0.54 0.037 3. BD ( 1)Al 2 -Br 4 /118. BD*( 1)Br 1 -Al 3 2.10 0.54 0.031 3. BD ( 1)Al 2 -Br 4 /120. BD*( 1)Al 2 -Cl 5 1.84 0.64 0.031 3. BD ( 1)Al 2 -Br 4 /121. BD*( 1)Al 2 -Cl 6 1.84 0.64 0.031 3. BD ( 1)Al 2 -Br 4 /122. BD*( 1)Al 3 -Br 4 0.63 0.53 0.017 3. BD ( 1)Al 2 -Br 4 /123. BD*( 1)Al 3 -Cl 7 0.52 0.64 0.016 3. BD ( 1)Al 2 -Br 4 /124. BD*( 1)Al 3 -Cl 8 0.52 0.64 0.016 4. BD ( 1)Al 2 -Cl 5 / 61. RY*( 3)Al 2 0.90 1.22 0.030 4. BD ( 1)Al 2 -Cl 5 /117. BD*( 1)Br 1 -Al 2 1.77 0.73 0.033 4. BD ( 1)Al 2 -Cl 5 /119. BD*( 1)Al 2 -Br 4 1.77 0.73 0.033 4. BD ( 1)Al 2 -Cl 5 /121. BD*( 1)Al 2 -Cl 6 0.85 0.83 0.024 5. BD ( 1)Al 2 -Cl 6 / 61. RY*( 3)Al 2 0.90 1.22 0.030 5. BD ( 1)Al 2 -Cl 6 /117. BD*( 1)Br 1 -Al 2 1.77 0.73 0.033 5. BD ( 1)Al 2 -Cl 6 /119. BD*( 1)Al 2 -Br 4 1.77 0.73 0.033 5. BD ( 1)Al 2 -Cl 6 /120. BD*( 1)Al 2 -Cl 5 0.85 0.83 0.024 6. BD ( 1)Al 3 -Br 4 / 64. RY*( 6)Al 2 0.56 0.85 0.020 6. BD ( 1)Al 3 -Br 4 /117. BD*( 1)Br 1 -Al 2 2.10 0.54 0.031 6. BD ( 1)Al 3 -Br 4 /118. BD*( 1)Br 1 -Al 3 3.08 0.53 0.037 6. BD ( 1)Al 3 -Br 4 /119. BD*( 1)Al 2 -Br 4 0.63 0.53 0.017 6. BD ( 1)Al 3 -Br 4 /120. BD*( 1)Al 2 -Cl 5 0.52 0.64 0.016 6. BD ( 1)Al 3 -Br 4 /121. BD*( 1)Al 2 -Cl 6 0.52 0.64 0.016 6. BD ( 1)Al 3 -Br 4 /123. BD*( 1)Al 3 -Cl 7 1.84 0.64 0.031 6. BD ( 1)Al 3 -Br 4 /124. BD*( 1)Al 3 -Cl 8 1.84 0.64 0.031 7. BD ( 1)Al 3 -Cl 7 / 70. RY*( 3)Al 3 0.90 1.22 0.030 7. BD ( 1)Al 3 -Cl 7 /118. BD*( 1)Br 1 -Al 3 1.77 0.73 0.033 7. BD ( 1)Al 3 -Cl 7 /122. BD*( 1)Al 3 -Br 4 1.77 0.73 0.033 7. BD ( 1)Al 3 -Cl 7 /124. BD*( 1)Al 3 -Cl 8 0.85 0.83 0.024 8. BD ( 1)Al 3 -Cl 8 / 70. RY*( 3)Al 3 0.90 1.22 0.030 8. BD ( 1)Al 3 -Cl 8 /118. BD*( 1)Br 1 -Al 3 1.77 0.73 0.033 8. BD ( 1)Al 3 -Cl 8 /122. BD*( 1)Al 3 -Br 4 1.77 0.73 0.033 8. BD ( 1)Al 3 -Cl 8 /123. BD*( 1)Al 3 -Cl 7 0.85 0.83 0.024 10. CR ( 2)Al 2 /118. BD*( 1)Br 1 -Al 3 0.60 4.79 0.049 10. CR ( 2)Al 2 /122. BD*( 1)Al 3 -Br 4 0.60 4.79 0.049 15. CR ( 2)Al 3 /117. BD*( 1)Br 1 -Al 2 0.60 4.79 0.049 15. CR ( 2)Al 3 /119. BD*( 1)Al 2 -Br 4 0.60 4.79 0.049 20. CR ( 2)Cl 5 / 59. RY*( 1)Al 2 0.62 10.40 0.072 20. CR ( 2)Cl 5 / 61. RY*( 3)Al 2 1.78 10.36 0.122 20. CR ( 2)Cl 5 / 63. RY*( 5)Al 2 0.53 10.14 0.066 25. CR ( 2)Cl 6 / 59. RY*( 1)Al 2 0.62 10.40 0.072 25. CR ( 2)Cl 6 / 61. RY*( 3)Al 2 1.78 10.36 0.122 25. CR ( 2)Cl 6 / 63. RY*( 5)Al 2 0.58 10.14 0.069 30. CR ( 2)Cl 7 / 68. RY*( 1)Al 3 0.62 10.40 0.072 30. CR ( 2)Cl 7 / 70. RY*( 3)Al 3 1.78 10.36 0.122 30. CR ( 2)Cl 7 / 73. RY*( 6)Al 3 0.56 10.14 0.067 35. CR ( 2)Cl 8 / 68. RY*( 1)Al 3 0.62 10.40 0.072 35. CR ( 2)Cl 8 / 70. RY*( 3)Al 3 1.78 10.36 0.122 35. CR ( 2)Cl 8 / 73. RY*( 6)Al 3 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 11.91 0.095 39. LP ( 1)Br 1 / 60. RY*( 2)Al 2 1.31 1.10 0.034 39. LP ( 1)Br 1 / 69. RY*( 2)Al 3 1.31 1.10 0.034 40. LP ( 2)Br 1 /120. BD*( 1)Al 2 -Cl 5 2.66 0.46 0.031 40. LP ( 2)Br 1 /121. BD*( 1)Al 2 -Cl 6 2.66 0.46 0.031 40. LP ( 2)Br 1 /123. BD*( 1)Al 3 -Cl 7 2.66 0.46 0.031 40. LP ( 2)Br 1 /124. BD*( 1)Al 3 -Cl 8 2.66 0.46 0.031 41. LP ( 1)Br 4 / 60. RY*( 2)Al 2 1.31 1.10 0.034 41. LP ( 1)Br 4 / 69. RY*( 2)Al 3 1.31 1.10 0.034 41. LP ( 1)Br 4 / 77. RY*( 1)Br 4 0.93 8.95 0.082 41. LP ( 1)Br 4 / 80. RY*( 4)Br 4 0.94 11.91 0.095 42. LP ( 2)Br 4 /120. BD*( 1)Al 2 -Cl 5 2.66 0.46 0.031 42. LP ( 2)Br 4 /121. BD*( 1)Al 2 -Cl 6 2.66 0.46 0.031 42. LP ( 2)Br 4 /123. BD*( 1)Al 3 -Cl 7 2.66 0.46 0.031 42. LP ( 2)Br 4 /124. BD*( 1)Al 3 -Cl 8 2.66 0.46 0.031 43. LP ( 1)Cl 5 / 59. RY*( 1)Al 2 0.76 1.42 0.029 43. LP ( 1)Cl 5 / 61. RY*( 3)Al 2 2.04 1.38 0.047 43. LP ( 1)Cl 5 / 63. RY*( 5)Al 2 0.88 1.16 0.029 43. LP ( 1)Cl 5 / 64. RY*( 6)Al 2 0.54 1.21 0.023 43. LP ( 1)Cl 5 /121. BD*( 1)Al 2 -Cl 6 1.10 0.99 0.030 44. LP ( 2)Cl 5 / 59. RY*( 1)Al 2 2.55 0.87 0.043 44. LP ( 2)Cl 5 / 61. RY*( 3)Al 2 0.51 0.83 0.019 44. LP ( 2)Cl 5 /117. BD*( 1)Br 1 -Al 2 3.32 0.34 0.031 44. LP ( 2)Cl 5 /119. BD*( 1)Al 2 -Br 4 3.27 0.34 0.030 44. LP ( 2)Cl 5 /121. BD*( 1)Al 2 -Cl 6 6.26 0.45 0.047 45. LP ( 3)Cl 5 / 60. RY*( 2)Al 2 1.92 0.84 0.036 45. LP ( 3)Cl 5 / 62. RY*( 4)Al 2 2.02 0.79 0.036 45. LP ( 3)Cl 5 /117. BD*( 1)Br 1 -Al 2 6.68 0.34 0.043 45. LP ( 3)Cl 5 /119. BD*( 1)Al 2 -Br 4 6.73 0.34 0.044 46. LP ( 1)Cl 6 / 59. RY*( 1)Al 2 0.76 1.42 0.029 46. LP ( 1)Cl 6 / 61. RY*( 3)Al 2 2.04 1.38 0.047 46. LP ( 1)Cl 6 / 63. RY*( 5)Al 2 0.95 1.16 0.030 46. LP ( 1)Cl 6 /120. BD*( 1)Al 2 -Cl 5 1.10 0.99 0.030 47. LP ( 2)Cl 6 / 59. RY*( 1)Al 2 2.55 0.87 0.043 47. LP ( 2)Cl 6 / 61. RY*( 3)Al 2 0.51 0.83 0.019 47. LP ( 2)Cl 6 /117. BD*( 1)Br 1 -Al 2 3.28 0.34 0.031 47. LP ( 2)Cl 6 /119. BD*( 1)Al 2 -Br 4 3.31 0.34 0.031 47. LP ( 2)Cl 6 /120. BD*( 1)Al 2 -Cl 5 6.26 0.45 0.047 48. LP ( 3)Cl 6 / 60. RY*( 2)Al 2 1.92 0.84 0.036 48. LP ( 3)Cl 6 / 62. RY*( 4)Al 2 2.02 0.79 0.036 48. LP ( 3)Cl 6 /117. BD*( 1)Br 1 -Al 2 6.72 0.34 0.044 48. LP ( 3)Cl 6 /119. BD*( 1)Al 2 -Br 4 6.69 0.34 0.044 49. LP ( 1)Cl 7 / 68. RY*( 1)Al 3 0.76 1.42 0.029 49. LP ( 1)Cl 7 / 70. RY*( 3)Al 3 2.04 1.38 0.047 49. LP ( 1)Cl 7 / 72. RY*( 5)Al 3 0.50 1.21 0.022 49. LP ( 1)Cl 7 / 73. RY*( 6)Al 3 0.91 1.16 0.029 49. LP ( 1)Cl 7 /124. BD*( 1)Al 3 -Cl 8 1.10 0.99 0.030 50. LP ( 2)Cl 7 / 68. RY*( 1)Al 3 2.55 0.87 0.043 50. LP ( 2)Cl 7 / 70. RY*( 3)Al 3 0.51 0.83 0.019 50. LP ( 2)Cl 7 /118. BD*( 1)Br 1 -Al 3 3.29 0.34 0.031 50. LP ( 2)Cl 7 /122. BD*( 1)Al 3 -Br 4 3.31 0.34 0.031 50. LP ( 2)Cl 7 /124. BD*( 1)Al 3 -Cl 8 6.26 0.45 0.047 51. LP ( 3)Cl 7 / 69. RY*( 2)Al 3 1.92 0.84 0.036 51. LP ( 3)Cl 7 / 71. RY*( 4)Al 3 2.02 0.79 0.036 51. LP ( 3)Cl 7 /118. BD*( 1)Br 1 -Al 3 6.72 0.34 0.044 51. LP ( 3)Cl 7 /122. BD*( 1)Al 3 -Br 4 6.70 0.34 0.044 52. LP ( 1)Cl 8 / 68. RY*( 1)Al 3 0.76 1.42 0.029 52. LP ( 1)Cl 8 / 70. RY*( 3)Al 3 2.04 1.38 0.047 52. LP ( 1)Cl 8 / 72. RY*( 5)Al 3 0.50 1.21 0.022 52. LP ( 1)Cl 8 / 73. RY*( 6)Al 3 0.91 1.16 0.029 52. LP ( 1)Cl 8 /123. BD*( 1)Al 3 -Cl 7 1.10 0.99 0.030 53. LP ( 2)Cl 8 / 68. RY*( 1)Al 3 2.55 0.87 0.043 53. LP ( 2)Cl 8 / 70. RY*( 3)Al 3 0.51 0.83 0.019 53. LP ( 2)Cl 8 /118. BD*( 1)Br 1 -Al 3 3.31 0.34 0.031 53. LP ( 2)Cl 8 /122. BD*( 1)Al 3 -Br 4 3.29 0.34 0.031 53. LP ( 2)Cl 8 /123. BD*( 1)Al 3 -Cl 7 6.26 0.45 0.047 54. LP ( 3)Cl 8 / 69. RY*( 2)Al 3 1.92 0.84 0.036 54. LP ( 3)Cl 8 / 71. RY*( 4)Al 3 2.02 0.79 0.036 54. LP ( 3)Cl 8 /118. BD*( 1)Br 1 -Al 3 6.69 0.34 0.044 54. LP ( 3)Cl 8 /122. BD*( 1)Al 3 -Br 4 6.72 0.34 0.044 117. BD*( 1)Br 1 -Al 2 / 55. RY*( 1)Br 1 0.89 8.36 0.295 117. BD*( 1)Br 1 -Al 2 / 58. RY*( 4)Br 1 0.72 11.30 0.310 117. BD*( 1)Br 1 -Al 2 / 60. RY*( 2)Al 2 0.87 0.50 0.066 117. BD*( 1)Br 1 -Al 2 /120. BD*( 1)Al 2 -Cl 5 1.87 0.10 0.038 117. BD*( 1)Br 1 -Al 2 /121. BD*( 1)Al 2 -Cl 6 1.88 0.10 0.038 118. BD*( 1)Br 1 -Al 3 / 55. RY*( 1)Br 1 0.88 8.36 0.295 118. BD*( 1)Br 1 -Al 3 / 58. RY*( 4)Br 1 0.72 11.30 0.310 118. BD*( 1)Br 1 -Al 3 / 69. RY*( 2)Al 3 0.87 0.50 0.066 118. BD*( 1)Br 1 -Al 3 /123. BD*( 1)Al 3 -Cl 7 1.88 0.10 0.038 118. BD*( 1)Br 1 -Al 3 /124. BD*( 1)Al 3 -Cl 8 1.87 0.10 0.038 119. BD*( 1)Al 2 -Br 4 / 60. RY*( 2)Al 2 0.87 0.50 0.066 119. BD*( 1)Al 2 -Br 4 / 77. RY*( 1)Br 4 0.88 8.35 0.295 119. BD*( 1)Al 2 -Br 4 / 80. RY*( 4)Br 4 0.72 11.31 0.310 119. BD*( 1)Al 2 -Br 4 /120. BD*( 1)Al 2 -Cl 5 1.87 0.10 0.038 119. BD*( 1)Al 2 -Br 4 /121. BD*( 1)Al 2 -Cl 6 1.87 0.10 0.038 122. BD*( 1)Al 3 -Br 4 / 69. RY*( 2)Al 3 0.87 0.50 0.066 122. BD*( 1)Al 3 -Br 4 / 77. RY*( 1)Br 4 0.88 8.35 0.295 122. BD*( 1)Al 3 -Br 4 / 80. RY*( 4)Br 4 0.72 11.31 0.310 122. BD*( 1)Al 3 -Br 4 /123. BD*( 1)Al 3 -Cl 7 1.87 0.10 0.038 122. BD*( 1)Al 3 -Br 4 /124. BD*( 1)Al 3 -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 2 1.96181 -0.53357 119(g),122(v),120(g),121(g) 118(g),72(v),124(v),123(v) 2. BD ( 1)Br 1 -Al 3 1.96180 -0.53349 122(g),119(v),124(g),123(g) 117(g),64(v),121(v),120(v) 3. BD ( 1)Al 2 -Br 4 1.96181 -0.53348 117(g),118(v),121(g),120(g) 122(g),72(v),124(v),123(v) 4. BD ( 1)Al 2 -Cl 5 1.97621 -0.73021 117(g),119(g),61(g),121(g) 5. BD ( 1)Al 2 -Cl 6 1.97622 -0.73026 119(g),117(g),61(g),120(g) 6. BD ( 1)Al 3 -Br 4 1.96180 -0.53343 118(g),117(v),123(g),124(g) 119(g),64(v),121(v),120(v) 7. BD ( 1)Al 3 -Cl 7 1.97621 -0.73023 122(g),118(g),70(g),124(g) 8. BD ( 1)Al 3 -Cl 8 1.97621 -0.73023 118(g),122(g),70(g),123(g) 9. CR ( 1)Al 2 2.00000 -55.58452 10. CR ( 2)Al 2 1.99962 -4.78865 118(v),122(v) 11. CR ( 3)Al 2 1.99994 -2.79873 12. CR ( 4)Al 2 1.99997 -2.79514 13. CR ( 5)Al 2 1.99993 -2.80046 14. CR ( 1)Al 3 2.00000 -55.58454 15. CR ( 2)Al 3 1.99962 -4.78868 117(v),119(v) 16. CR ( 3)Al 3 1.99994 -2.79875 17. CR ( 4)Al 3 1.99997 -2.79516 18. CR ( 5)Al 3 1.99993 -2.80049 19. CR ( 1)Cl 5 2.00000 -100.78227 20. CR ( 2)Cl 5 1.99977 -9.87106 61(v),59(v),63(v) 21. CR ( 3)Cl 5 1.99997 -7.22319 22. CR ( 4)Cl 5 1.99995 -7.22537 23. CR ( 5)Cl 5 1.99999 -7.22226 24. CR ( 1)Cl 6 2.00000 -100.78224 25. CR ( 2)Cl 6 1.99977 -9.87114 61(v),59(v),63(v) 26. CR ( 3)Cl 6 1.99997 -7.22322 27. CR ( 4)Cl 6 1.99995 -7.22540 28. CR ( 5)Cl 6 1.99999 -7.22229 29. CR ( 1)Cl 7 2.00000 -100.78224 30. CR ( 2)Cl 7 1.99977 -9.87113 70(v),68(v),73(v) 31. CR ( 3)Cl 7 1.99997 -7.22322 32. CR ( 4)Cl 7 1.99995 -7.22540 33. CR ( 5)Cl 7 1.99999 -7.22229 34. CR ( 1)Cl 8 2.00000 -100.78223 35. CR ( 2)Cl 8 1.99977 -9.87115 70(v),68(v),73(v) 36. CR ( 3)Cl 8 1.99997 -7.22322 37. CR ( 4)Cl 8 1.99995 -7.22540 38. CR ( 5)Cl 8 1.99999 -7.22229 39. LP ( 1)Br 1 1.97897 -0.60048 60(v),69(v),58(g),55(g) 40. LP ( 2)Br 1 1.94914 -0.35541 120(v),121(v),123(v),124(v) 41. LP ( 1)Br 4 1.97898 -0.60051 60(v),69(v),80(g),77(g) 42. LP ( 2)Br 4 1.94916 -0.35538 120(v),123(v),121(v),124(v) 43. LP ( 1)Cl 5 1.98279 -0.89001 61(v),121(v),63(v),59(v) 64(v) 44. LP ( 2)Cl 5 1.93050 -0.34249 121(v),117(v),119(v),59(v) 61(v) 45. LP ( 3)Cl 5 1.92403 -0.34270 119(v),117(v),62(v),60(v) 46. LP ( 1)Cl 6 1.98279 -0.89002 61(v),120(v),63(v),59(v) 47. LP ( 2)Cl 6 1.93048 -0.34252 120(v),119(v),117(v),59(v) 61(v) 48. LP ( 3)Cl 6 1.92401 -0.34272 117(v),119(v),62(v),60(v) 49. LP ( 1)Cl 7 1.98279 -0.89004 70(v),124(v),73(v),68(v) 72(v) 50. LP ( 2)Cl 7 1.93050 -0.34252 124(v),122(v),118(v),68(v) 70(v) 51. LP ( 3)Cl 7 1.92401 -0.34272 118(v),122(v),71(v),69(v) 52. LP ( 1)Cl 8 1.98279 -0.89004 70(v),123(v),73(v),68(v) 72(v) 53. LP ( 2)Cl 8 1.93049 -0.34253 123(v),118(v),122(v),68(v) 70(v) 54. LP ( 3)Cl 8 1.92401 -0.34272 122(v),118(v),71(v),69(v) 55. RY*( 1)Br 1 0.00026 8.35945 56. RY*( 2)Br 1 0.00013 0.54974 57. RY*( 3)Br 1 0.00008 0.65757 58. RY*( 4)Br 1 0.00000 11.30560 59. RY*( 1)Al 2 0.02351 0.52757 60. RY*( 2)Al 2 0.02117 0.49672 61. RY*( 3)Al 2 0.01920 0.48801 62. RY*( 4)Al 2 0.00952 0.45210 63. RY*( 5)Al 2 0.00411 0.26755 64. RY*( 6)Al 2 0.00409 0.31772 65. RY*( 7)Al 2 0.00324 0.21692 66. RY*( 8)Al 2 0.00204 0.34901 67. RY*( 9)Al 2 0.00101 0.22491 68. RY*( 1)Al 3 0.02351 0.52751 69. RY*( 2)Al 3 0.02117 0.49671 70. RY*( 3)Al 3 0.01920 0.48796 71. RY*( 4)Al 3 0.00952 0.45209 72. RY*( 5)Al 3 0.00409 0.31750 73. RY*( 6)Al 3 0.00410 0.26758 74. RY*( 7)Al 3 0.00324 0.21687 75. RY*( 8)Al 3 0.00204 0.34916 76. RY*( 9)Al 3 0.00101 0.22498 77. RY*( 1)Br 4 0.00026 8.35351 78. RY*( 2)Br 4 0.00013 0.54974 79. RY*( 3)Br 4 0.00008 0.65758 80. RY*( 4)Br 4 0.00000 11.31123 81. RY*( 1)Cl 5 0.00044 0.82455 82. RY*( 2)Cl 5 0.00015 0.58019 83. RY*( 3)Cl 5 0.00015 0.56654 84. RY*( 4)Cl 5 0.00012 0.80594 85. RY*( 5)Cl 5 0.00009 0.80398 86. RY*( 6)Cl 5 0.00005 0.66016 87. RY*( 7)Cl 5 0.00001 0.85374 88. RY*( 8)Cl 5 0.00001 0.72484 89. RY*( 9)Cl 5 0.00001 0.83628 90. RY*( 1)Cl 6 0.00044 0.82448 91. RY*( 2)Cl 6 0.00015 0.57990 92. RY*( 3)Cl 6 0.00015 0.56668 93. RY*( 4)Cl 6 0.00012 0.80635 94. RY*( 5)Cl 6 0.00009 0.80382 95. RY*( 6)Cl 6 0.00005 0.66020 96. RY*( 7)Cl 6 0.00001 0.85371 97. RY*( 8)Cl 6 0.00001 0.72467 98. RY*( 9)Cl 6 0.00001 0.83619 99. RY*( 1)Cl 7 0.00044 0.82451 100. RY*( 2)Cl 7 0.00015 0.58003 101. RY*( 3)Cl 7 0.00015 0.56656 102. RY*( 4)Cl 7 0.00012 0.80624 103. RY*( 5)Cl 7 0.00009 0.80393 104. RY*( 6)Cl 7 0.00005 0.66011 105. RY*( 7)Cl 7 0.00001 0.85371 106. RY*( 8)Cl 7 0.00001 0.72470 107. RY*( 9)Cl 7 0.00001 0.83622 108. RY*( 1)Cl 8 0.00044 0.82451 109. RY*( 2)Cl 8 0.00015 0.57988 110. RY*( 3)Cl 8 0.00015 0.56658 111. RY*( 4)Cl 8 0.00012 0.80642 112. RY*( 5)Cl 8 0.00009 0.80391 113. RY*( 6)Cl 8 0.00005 0.66004 114. RY*( 7)Cl 8 0.00001 0.85370 115. RY*( 8)Cl 8 0.00001 0.72474 116. RY*( 9)Cl 8 0.00001 0.83621 117. BD*( 1)Br 1 -Al 2 0.13521 0.00163 119(g),122(v),118(g),121(g) 120(g),55(g),60(g),58(g) 118. BD*( 1)Br 1 -Al 3 0.13524 0.00153 119(v),122(g),117(g),123(g) 124(g),55(g),69(g),58(g) 119. BD*( 1)Al 2 -Br 4 0.13525 0.00156 118(v),117(g),122(g),120(g) 121(g),77(g),60(g),80(g) 120. BD*( 1)Al 2 -Cl 5 0.08078 0.10367 121. BD*( 1)Al 2 -Cl 6 0.08076 0.10367 122. BD*( 1)Al 3 -Br 4 0.13525 0.00150 118(g),117(v),119(g),124(g) 123(g),77(g),69(g),80(g) 123. BD*( 1)Al 3 -Cl 7 0.08076 0.10364 124. BD*( 1)Al 3 -Cl 8 0.08076 0.10365 ------------------------------- Total Lewis 162.95515 ( 99.3629%) Valence non-Lewis 0.86402 ( 0.5268%) Rydberg non-Lewis 0.18083 ( 0.1103%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.1730 -4.9021 -3.0082 -0.0013 0.0012 0.0013 Low frequencies --- 14.8117 63.2813 86.0726 Diagonal vibrational polarizability: 102.8912442 75.4403865 47.7838396 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 14.8114 63.2813 86.0721 Red. masses -- 41.0095 34.9689 47.6518 Frc consts -- 0.0053 0.0825 0.2080 IR Inten -- 0.3430 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.26 0.01 0.00 0.00 0.00 0.00 -0.38 -0.02 2 13 0.00 -0.06 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 3 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.02 0.00 0.00 4 35 0.00 0.26 0.01 0.00 0.00 0.00 0.00 0.38 0.02 5 17 0.37 -0.27 -0.01 0.00 -0.01 0.50 -0.05 0.01 0.42 6 17 -0.37 -0.27 -0.01 0.00 0.01 -0.50 -0.05 -0.01 -0.42 7 17 0.37 -0.27 -0.01 0.00 -0.01 0.50 0.05 -0.01 -0.42 8 17 -0.37 -0.27 -0.01 0.00 0.01 -0.50 0.05 0.01 0.42 4 5 6 A A A Frequencies -- 86.8513 107.5697 111.0600 Red. masses -- 36.2447 44.4401 32.7378 Frc consts -- 0.1611 0.3030 0.2379 IR Inten -- 0.0000 4.5700 0.0000 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 -0.03 0.14 0.00 -0.01 0.33 0.00 0.00 0.00 2 13 0.20 0.00 0.00 0.00 0.00 0.14 0.00 0.37 0.01 3 13 -0.20 0.00 0.00 0.00 0.00 0.14 0.00 -0.37 -0.01 4 35 0.00 0.03 -0.14 0.00 -0.01 0.33 0.00 0.00 0.00 5 17 0.45 -0.13 0.03 0.00 0.01 -0.43 0.39 0.17 0.00 6 17 0.45 0.13 -0.03 0.00 0.01 -0.43 -0.39 0.17 0.00 7 17 -0.45 0.13 -0.03 0.00 0.01 -0.43 -0.39 -0.17 0.00 8 17 -0.45 -0.13 0.03 0.00 0.01 -0.43 0.39 -0.17 0.00 7 8 9 A A A Frequencies -- 125.6366 134.8773 138.3543 Red. masses -- 40.8817 47.1336 39.3329 Frc consts -- 0.3802 0.5052 0.4436 IR Inten -- 8.1500 0.0000 7.0384 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 0.01 2 13 0.14 0.00 0.00 0.00 -0.01 0.30 0.00 -0.34 -0.01 3 13 0.14 0.00 0.00 0.00 0.01 -0.30 0.00 -0.34 -0.01 4 35 0.27 0.00 0.00 -0.39 0.00 0.00 0.00 0.27 0.01 5 17 -0.35 0.28 0.00 0.00 0.01 -0.36 -0.36 -0.17 0.00 6 17 -0.35 -0.28 0.00 0.00 0.01 -0.36 0.36 -0.17 0.00 7 17 -0.35 0.28 0.00 0.00 -0.01 0.36 -0.36 -0.17 0.00 8 17 -0.35 -0.28 -0.01 0.00 -0.01 0.36 0.36 -0.17 0.00 10 11 12 A A A Frequencies -- 162.6506 196.7827 240.9828 Red. masses -- 53.6595 30.8912 36.9927 Frc consts -- 0.8364 0.7048 1.2657 IR Inten -- 0.0000 0.0004 99.8816 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 -0.01 0.48 -0.19 0.00 0.00 0.25 0.00 0.00 2 13 0.29 0.00 0.00 0.00 -0.01 0.68 -0.47 0.00 0.00 3 13 -0.29 0.00 0.00 0.00 0.01 -0.68 -0.48 0.00 0.00 4 35 0.00 0.01 -0.48 0.19 0.00 0.00 0.25 0.00 0.00 5 17 -0.15 0.27 0.01 0.00 0.00 -0.02 -0.10 -0.31 -0.01 6 17 -0.15 -0.27 -0.01 0.00 0.00 -0.02 -0.10 0.31 0.01 7 17 0.15 -0.27 -0.01 0.00 0.00 0.02 -0.10 -0.31 -0.01 8 17 0.15 0.27 0.01 0.00 0.00 0.02 -0.10 0.31 0.01 13 14 15 A A A Frequencies -- 246.7314 341.2283 467.2042 Red. masses -- 36.5160 30.2296 30.5941 Frc consts -- 1.3097 2.0738 3.9346 IR Inten -- 0.0051 160.6458 346.4044 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 13 -0.45 0.00 0.00 0.00 -0.01 0.68 0.53 0.00 0.00 3 13 0.44 0.00 0.00 0.00 -0.01 0.68 0.53 0.00 0.00 4 35 0.00 0.00 -0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 5 17 -0.11 -0.34 -0.01 0.00 0.00 -0.07 -0.17 -0.29 -0.01 6 17 -0.11 0.34 0.01 0.00 0.00 -0.07 -0.17 0.28 0.01 7 17 0.10 0.33 0.01 0.00 0.00 -0.07 -0.17 -0.28 -0.01 8 17 0.10 -0.33 -0.01 0.00 0.00 -0.07 -0.17 0.28 0.01 16 17 18 A A A Frequencies -- 493.8736 608.2855 616.4954 Red. masses -- 30.0675 29.1539 29.0946 Frc consts -- 4.3209 6.3557 6.5151 IR Inten -- 0.0000 0.0009 331.8576 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 13 0.56 0.00 0.00 0.00 0.60 0.01 0.00 0.61 0.01 3 13 -0.56 0.00 0.00 0.00 -0.60 -0.01 0.00 0.61 0.01 4 35 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 5 17 -0.16 -0.26 -0.01 -0.12 -0.23 0.00 -0.12 -0.23 0.00 6 17 -0.16 0.26 0.01 0.12 -0.23 0.00 0.12 -0.23 0.00 7 17 0.16 0.26 0.01 0.12 0.23 0.00 -0.12 -0.23 0.00 8 17 0.16 -0.26 -0.01 -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 13 and mass 26.98154 Atom 3 has atomic number 13 and mass 26.98154 Atom 4 has atomic number 35 and mass 78.91834 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3469.855166033.283556161.45817 X 1.00000 0.00000 0.00000 Y 0.00000 -0.02538 0.99968 Z 0.00000 0.99968 0.02538 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02496 0.01436 0.01406 Rotational constants (GHZ): 0.52012 0.29913 0.29291 Zero-point vibrational energy 25377.3 (Joules/Mol) 6.06531 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.31 91.05 123.84 124.96 154.77 (Kelvin) 159.79 180.76 194.06 199.06 234.02 283.13 346.72 354.99 490.95 672.20 710.57 875.19 887.00 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= -0.034847 Sum of electronic and zero-point Energies= -2352.396643 Sum of electronic and thermal Energies= -2352.383782 Sum of electronic and thermal Enthalpies= -2352.382838 Sum of electronic and thermal Free Energies= -2352.441156 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.135 36.951 122.739 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.222 Vibrational 12.358 30.989 46.051 Vibration 1 0.593 1.986 7.231 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 3.012 Vibration 8 0.613 1.919 2.875 Vibration 9 0.614 1.915 2.827 Vibration 10 0.623 1.888 2.519 Vibration 11 0.636 1.844 2.163 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 1.014 0.436 Vibration 18 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.106782D+17 16.028499 36.906984 Total V=0 0.298126D+21 20.474400 47.144047 Vib (Bot) 0.101324D+02 1.005711 2.315735 Vib (Bot) 1 0.139880D+02 1.145754 2.638197 Vib (Bot) 2 0.326197D+01 0.513480 1.182332 Vib (Bot) 3 0.239035D+01 0.378462 0.871441 Vib (Bot) 4 0.236860D+01 0.374492 0.862299 Vib (Bot) 5 0.190496D+01 0.279887 0.644463 Vib (Bot) 6 0.184374D+01 0.265699 0.611795 Vib (Bot) 7 0.162441D+01 0.210694 0.485142 Vib (Bot) 8 0.150961D+01 0.178864 0.411850 Vib (Bot) 9 0.147032D+01 0.167413 0.385482 Vib (Bot) 10 0.124192D+01 0.094095 0.216661 Vib (Bot) 11 0.101451D+01 0.006258 0.014410 Vib (Bot) 12 0.813307D+00 -0.089746 -0.206647 Vib (Bot) 13 0.792247D+00 -0.101139 -0.232882 Vib (Bot) 14 0.543744D+00 -0.264606 -0.609277 Vib (Bot) 15 0.361878D+00 -0.441438 -1.016448 Vib (Bot) 16 0.334589D+00 -0.475488 -1.094853 Vib (Bot) 17 0.243382D+00 -0.613711 -1.413122 Vib (Bot) 18 0.238090D+00 -0.623259 -1.435107 Vib (V=0) 0.282886D+06 5.451611 12.552799 Vib (V=0) 1 0.144969D+02 1.161275 2.673934 Vib (V=0) 2 0.380007D+01 0.579791 1.335019 Vib (V=0) 3 0.294209D+01 0.468656 1.079119 Vib (V=0) 4 0.292080D+01 0.465502 1.071857 Vib (V=0) 5 0.246949D+01 0.392607 0.904011 Vib (V=0) 6 0.241033D+01 0.382077 0.879765 Vib (V=0) 7 0.219962D+01 0.342347 0.788283 Vib (V=0) 8 0.209026D+01 0.320199 0.737287 Vib (V=0) 9 0.205301D+01 0.312392 0.719308 Vib (V=0) 10 0.183880D+01 0.264533 0.609111 Vib (V=0) 11 0.163103D+01 0.212463 0.489214 Vib (V=0) 12 0.145471D+01 0.162776 0.374805 Vib (V=0) 13 0.143683D+01 0.157406 0.362441 Vib (V=0) 14 0.123869D+01 0.092961 0.214051 Vib (V=0) 15 0.111722D+01 0.048137 0.110840 Vib (V=0) 16 0.110162D+01 0.042033 0.096784 Vib (V=0) 17 0.105609D+01 0.023701 0.054572 Vib (V=0) 18 0.105379D+01 0.022755 0.052396 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.406556D+07 6.609121 15.218063 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000024074 -0.000020369 -0.000014444 2 13 -0.000047606 0.000026912 0.000021670 3 13 0.000067191 -0.000003639 0.000015510 4 35 -0.000019558 0.000006621 -0.000025258 5 17 0.000027798 0.000005640 0.000013450 6 17 0.000019373 -0.000016929 -0.000012582 7 17 -0.000011848 -0.000009418 -0.000008500 8 17 -0.000011275 0.000011183 0.000010153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067191 RMS 0.000023236 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 0.02450 0.02860 0.03288 0.04715 Eigenvalues --- 0.06378 0.09877 0.11507 0.15665 0.25830 Eigenvalues --- 0.28451 0.41395 0.42372 Angle between quadratic step and forces= 57.37 degrees. Linear search not attempted -- first point. TrRot= 0.000036 -0.000002 0.000026 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00031 -0.00002 0.00000 -0.00040 -0.00036 -0.00005 Y1 0.06959 -0.00002 0.00000 -0.00114 -0.00114 0.06845 Z1 -3.37516 -0.00001 0.00000 -0.00040 -0.00037 -3.37553 X2 3.27610 -0.00005 0.00000 -0.00047 -0.00043 3.27566 Y2 -0.00012 0.00003 0.00000 0.00048 0.00047 0.00035 Z2 -0.00014 0.00002 0.00000 0.00008 0.00010 -0.00004 X3 -3.27619 0.00007 0.00000 0.00034 0.00038 -3.27581 Y3 -0.00019 0.00000 0.00000 -0.00020 -0.00019 -0.00038 Z3 -0.00004 0.00002 0.00000 -0.00007 -0.00004 -0.00008 X4 0.00022 -0.00002 0.00000 -0.00035 -0.00032 -0.00009 Y4 -0.06955 0.00001 0.00000 0.00107 0.00107 -0.06848 Z4 3.37557 -0.00003 0.00000 -0.00019 -0.00016 3.37541 X5 5.19942 0.00003 0.00000 0.00103 0.00107 5.20049 Y5 3.45611 0.00001 0.00000 -0.00028 -0.00029 3.45582 Z5 0.06949 0.00001 0.00000 0.00077 0.00079 0.07028 X6 5.20147 0.00002 0.00000 -0.00023 -0.00019 5.20128 Y6 -3.45509 -0.00002 0.00000 0.00042 0.00041 -3.45467 Z6 -0.06974 -0.00001 0.00000 -0.00060 -0.00058 -0.07032 X7 -5.20055 -0.00001 0.00000 -0.00013 -0.00010 -5.20064 Y7 -3.45579 -0.00001 0.00000 -0.00006 -0.00005 -3.45584 Z7 -0.07053 -0.00001 0.00000 0.00010 0.00013 -0.07040 X8 -5.20137 -0.00001 0.00000 -0.00009 -0.00004 -5.20142 Y8 3.45493 0.00001 0.00000 -0.00029 -0.00028 3.45465 Z8 0.07007 0.00001 0.00000 0.00010 0.00013 0.07020 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001141 0.001800 YES RMS Displacement 0.000499 0.001200 YES Predicted change in Energy=-7.518420D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri May 4 15:07:27 2018.