Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10046887/Gau-15310.inp" -scrdir="/home/scan-user-1/run/10046887/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 15311. 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.1660940.cx1/rwf -------------------------------------------------------------- # freq b3lyp/gen pop=nbo geom=connectivity pseudo=read gfinput -------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------------------------- Al2Br2Cl4 Br2 bridge pseudopotential optimisation ------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.73344 0.00005 0. Al -1.73344 0.00005 0. Br 0. -0.0002 -1.78662 Br 0. -0.00026 1.78662 Cl -2.75256 -1.82858 -0.00003 Cl -2.75192 1.82903 0.00003 Cl 2.75194 1.82901 0.00004 Cl 2.75253 -1.82859 -0.00004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733437 0.000046 0.000001 2 13 0 -1.733437 0.000047 0.000001 3 35 0 0.000000 -0.000197 -1.786621 4 35 0 -0.000001 -0.000260 1.786618 5 17 0 -2.752556 -1.828578 -0.000027 6 17 0 -2.751922 1.829028 0.000028 7 17 0 2.751944 1.829014 0.000038 8 17 0 2.752534 -1.828592 -0.000035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466874 0.000000 3 Br 2.489342 2.489342 0.000000 4 Br 2.489339 2.489337 3.573239 0.000000 5 Cl 4.844378 2.093436 3.756522 3.756515 0.000000 6 Cl 4.843926 2.093438 3.756495 3.756497 3.657606 7 Cl 2.093437 4.843941 3.756509 3.756503 6.608895 8 Cl 2.093436 4.844363 3.756509 3.756511 5.505090 6 7 8 6 Cl 0.000000 7 Cl 5.503866 0.000000 8 Cl 6.608874 3.657606 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 13 0 -1.733437 0.000046 -0.000001 2 13 0 1.733437 0.000047 -0.000001 3 35 0 0.000000 -0.000197 1.786621 4 35 0 0.000001 -0.000260 -1.786618 5 17 0 2.752556 -1.828578 0.000027 6 17 0 2.751922 1.829028 -0.000028 7 17 0 -2.751944 1.829014 -0.000038 8 17 0 -2.752534 -1.828592 0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201340 0.2991301 0.2928892 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 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 750.0351334148 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 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. DSYEVD-2 returned Info= 11874 IAlg= 4 N= 124 NDim= 124 NE2= 7156293 trying DSYEV. 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 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= 9.52D+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 8.10D-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. 6 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 3.43D-12 4.27D-07. 2 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 4.69D-15 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 151 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 -- -101.53735-101.53735-101.53734-101.53734 -56.15906 Alpha occ. eigenvalues -- -56.15905 -9.47114 -9.47112 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23077 -7.23077 -7.23075 -7.23075 -7.22607 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22604 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22586 -7.22585 -4.24814 -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 -0.34239 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06866 -0.06246 -0.03018 0.01473 0.01665 Alpha virt. eigenvalues -- 0.02758 0.02921 0.04715 0.08945 0.11972 Alpha virt. eigenvalues -- 0.13535 0.14951 0.16251 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21437 0.32016 0.32839 0.32972 0.33800 Alpha virt. eigenvalues -- 0.34030 0.34116 0.34780 0.41248 0.43199 Alpha virt. eigenvalues -- 0.43428 0.43574 0.45081 0.45510 0.46125 Alpha virt. eigenvalues -- 0.48467 0.50128 0.50686 0.53934 0.55140 Alpha virt. eigenvalues -- 0.55991 0.57300 0.59706 0.60593 0.61070 Alpha virt. eigenvalues -- 0.61897 0.62566 0.62891 0.64005 0.67435 Alpha virt. eigenvalues -- 0.68135 0.68425 0.79571 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85404 0.85560 Alpha virt. eigenvalues -- 0.86536 0.89334 0.90278 0.91714 0.92673 Alpha virt. eigenvalues -- 0.94964 0.95382 0.98987 1.01984 1.20468 Alpha virt. eigenvalues -- 1.21262 1.27168 1.27697 19.05611 19.81313 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303505 -0.036929 0.213344 0.213344 -0.004219 -0.004220 2 Al -0.036929 11.303505 0.213344 0.213344 0.412332 0.412329 3 Br 0.213344 0.213344 6.815837 -0.047319 -0.017818 -0.017820 4 Br 0.213344 0.213344 -0.047319 6.815834 -0.017818 -0.017820 5 Cl -0.004219 0.412332 -0.017818 -0.017818 16.828072 -0.017302 6 Cl -0.004220 0.412329 -0.017820 -0.017820 -0.017302 16.828082 7 Cl 0.412329 -0.004220 -0.017820 -0.017820 -0.000001 0.000048 8 Cl 0.412332 -0.004219 -0.017819 -0.017819 0.000047 -0.000001 7 8 1 Al 0.412329 0.412332 2 Al -0.004220 -0.004219 3 Br -0.017820 -0.017819 4 Br -0.017820 -0.017819 5 Cl -0.000001 0.000047 6 Cl 0.000048 -0.000001 7 Cl 16.828080 -0.017302 8 Cl -0.017302 16.828074 Mulliken charges: 1 1 Al 0.490515 2 Al 0.490515 3 Br -0.123928 4 Br -0.123926 5 Cl -0.183293 6 Cl -0.183295 7 Cl -0.183294 8 Cl -0.183294 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490515 2 Al 0.490515 3 Br -0.123928 4 Br -0.123926 5 Cl -0.183293 6 Cl -0.183295 7 Cl -0.183294 8 Cl -0.183294 APT charges: 1 1 Al 1.848090 2 Al 1.848090 3 Br -0.671990 4 Br -0.671989 5 Cl -0.588054 6 Cl -0.588046 7 Cl -0.588046 8 Cl -0.588055 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.848090 2 Al 1.848090 3 Br -0.671990 4 Br -0.671989 5 Cl -0.588054 6 Cl -0.588046 7 Cl -0.588046 8 Cl -0.588055 Electronic spatial extent (au): = 3338.5069 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0005 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.7040 YY= -114.1682 ZZ= -104.1858 XY= -0.0001 XZ= 0.0000 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3513 YY= -2.8156 ZZ= 7.1669 XY= -0.0001 XZ= 0.0000 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0190 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0029 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0052 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2991.1828 YYYY= -1154.9760 ZZZZ= -708.5750 XXXY= -0.0005 XXXZ= -0.0002 YYYX= -0.0005 YYYZ= 0.0035 ZZZX= -0.0001 ZZZY= 0.0042 XXYY= -710.1742 XXZZ= -580.3113 YYZZ= -317.4716 XXYZ= 0.0023 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.500351334148D+02 E-N=-7.084745410016D+03 KE= 2.329846333252D+03 Exact polarizability: 125.366 0.000 105.378 0.000 0.000 90.439 Approx polarizability: 155.096 0.000 148.813 0.000 0.000 133.315 ******************************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 Br2 bridge pseudopotential optimisation Storage needed: 46708 in NPA, 61958 in NBO ( 917503600 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.58454 2 Al 1 S Cor( 2S) 1.99963 -4.78839 3 Al 1 S Val( 3S) 0.63826 -0.23638 4 Al 1 S Ryd( 4S) 0.00157 0.19030 5 Al 1 px Cor( 2p) 1.99994 -2.79873 6 Al 1 px Val( 3p) 0.33048 -0.04497 7 Al 1 px Ryd( 4p) 0.00487 0.21853 8 Al 1 py Cor( 2p) 1.99997 -2.79516 9 Al 1 py Val( 3p) 0.33161 -0.03524 10 Al 1 py Ryd( 4p) 0.00782 0.17623 11 Al 1 pz Cor( 2p) 1.99994 -2.80050 12 Al 1 pz Val( 3p) 0.32324 -0.05252 13 Al 1 pz Ryd( 4p) 0.00532 0.18556 14 Al 1 dxy Ryd( 3d) 0.01346 0.63596 15 Al 1 dxz Ryd( 3d) 0.01188 0.54362 16 Al 1 dyz Ryd( 3d) 0.00952 0.45207 17 Al 1 dx2y2 Ryd( 3d) 0.01492 0.53629 18 Al 1 dz2 Ryd( 3d) 0.00524 0.51757 19 Al 2 S Cor( 1S) 2.00000 -55.58454 20 Al 2 S Cor( 2S) 1.99963 -4.78839 21 Al 2 S Val( 3S) 0.63826 -0.23638 22 Al 2 S Ryd( 4S) 0.00157 0.19030 23 Al 2 px Cor( 2p) 1.99994 -2.79873 24 Al 2 px Val( 3p) 0.33048 -0.04497 25 Al 2 px Ryd( 4p) 0.00487 0.21853 26 Al 2 py Cor( 2p) 1.99997 -2.79516 27 Al 2 py Val( 3p) 0.33161 -0.03524 28 Al 2 py Ryd( 4p) 0.00782 0.17623 29 Al 2 pz Cor( 2p) 1.99994 -2.80050 30 Al 2 pz Val( 3p) 0.32324 -0.05252 31 Al 2 pz Ryd( 4p) 0.00532 0.18556 32 Al 2 dxy Ryd( 3d) 0.01346 0.63596 33 Al 2 dxz Ryd( 3d) 0.01188 0.54362 34 Al 2 dyz Ryd( 3d) 0.00952 0.45207 35 Al 2 dx2y2 Ryd( 3d) 0.01492 0.53629 36 Al 2 dz2 Ryd( 3d) 0.00524 0.51757 37 Br 3 S Val( 4S) 1.86914 -0.75353 38 Br 3 S Ryd( 5S) 0.00016 19.06338 39 Br 3 px Val( 4p) 1.71281 -0.36803 40 Br 3 px Ryd( 5p) 0.00009 0.65746 41 Br 3 py Val( 4p) 1.94912 -0.35543 42 Br 3 py Ryd( 5p) 0.00014 0.54970 43 Br 3 pz Val( 4p) 1.79454 -0.37434 44 Br 3 pz Ryd( 5p) 0.00024 0.60003 45 Br 4 S Val( 4S) 1.86914 -0.75353 46 Br 4 S Ryd( 5S) 0.00016 19.06339 47 Br 4 px Val( 4p) 1.71280 -0.36803 48 Br 4 px Ryd( 5p) 0.00009 0.65746 49 Br 4 py Val( 4p) 1.94912 -0.35543 50 Br 4 py Ryd( 5p) 0.00014 0.54970 51 Br 4 pz Val( 4p) 1.79454 -0.37434 52 Br 4 pz Ryd( 5p) 0.00024 0.60003 53 Cl 5 S Cor( 1S) 2.00000 -100.78221 54 Cl 5 S Cor( 2S) 1.99977 -9.87002 55 Cl 5 S Val( 3S) 1.88502 -1.10054 56 Cl 5 S Ryd( 4S) 0.00043 0.65669 57 Cl 5 px Cor( 2p) 1.99997 -7.22321 58 Cl 5 px Val( 3p) 1.88007 -0.34985 59 Cl 5 px Ryd( 4p) 0.00057 0.55111 60 Cl 5 py Cor( 2p) 1.99995 -7.22540 61 Cl 5 py Val( 3p) 1.79020 -0.36882 62 Cl 5 py Ryd( 4p) 0.00118 0.49526 63 Cl 5 pz Cor( 2p) 1.99999 -7.22227 64 Cl 5 pz Val( 3p) 1.92216 -0.34249 65 Cl 5 pz Ryd( 4p) 0.00044 0.50600 66 Cl 5 dxy Ryd( 3d) 0.00320 0.94169 67 Cl 5 dxz Ryd( 3d) 0.00044 0.85418 68 Cl 5 dyz Ryd( 3d) 0.00122 0.86384 69 Cl 5 dx2y2 Ryd( 3d) 0.00222 0.89917 70 Cl 5 dz2 Ryd( 3d) 0.00121 0.89002 71 Cl 6 S Cor( 1S) 2.00000 -100.78220 72 Cl 6 S Cor( 2S) 1.99977 -9.87002 73 Cl 6 S Val( 3S) 1.88502 -1.10054 74 Cl 6 S Ryd( 4S) 0.00043 0.65670 75 Cl 6 px Cor( 2p) 1.99997 -7.22321 76 Cl 6 px Val( 3p) 1.88012 -0.34984 77 Cl 6 px Ryd( 4p) 0.00057 0.55111 78 Cl 6 py Cor( 2p) 1.99995 -7.22540 79 Cl 6 py Val( 3p) 1.79014 -0.36883 80 Cl 6 py Ryd( 4p) 0.00118 0.49525 81 Cl 6 pz Cor( 2p) 1.99999 -7.22227 82 Cl 6 pz Val( 3p) 1.92216 -0.34249 83 Cl 6 pz Ryd( 4p) 0.00044 0.50600 84 Cl 6 dxy Ryd( 3d) 0.00320 0.94163 85 Cl 6 dxz Ryd( 3d) 0.00044 0.85418 86 Cl 6 dyz Ryd( 3d) 0.00122 0.86385 87 Cl 6 dx2y2 Ryd( 3d) 0.00222 0.89923 88 Cl 6 dz2 Ryd( 3d) 0.00121 0.89003 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) 1.88502 -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) 1.88012 -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) 1.79015 -0.36883 98 Cl 7 py Ryd( 4p) 0.00118 0.49525 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 0.50600 102 Cl 7 dxy Ryd( 3d) 0.00320 0.94163 103 Cl 7 dxz Ryd( 3d) 0.00044 0.85418 104 Cl 7 dyz Ryd( 3d) 0.00122 0.86385 105 Cl 7 dx2y2 Ryd( 3d) 0.00222 0.89923 106 Cl 7 dz2 Ryd( 3d) 0.00121 0.89003 107 Cl 8 S Cor( 1S) 2.00000 -100.78221 108 Cl 8 S Cor( 2S) 1.99977 -9.87002 109 Cl 8 S Val( 3S) 1.88502 -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) 1.88007 -0.34985 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) 1.79020 -0.36882 116 Cl 8 py Ryd( 4p) 0.00118 0.49526 117 Cl 8 pz Cor( 2p) 1.99999 -7.22227 118 Cl 8 pz Val( 3p) 1.92216 -0.34249 119 Cl 8 pz Ryd( 4p) 0.00044 0.50600 120 Cl 8 dxy Ryd( 3d) 0.00320 0.94169 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 0.89917 124 Cl 8 dz2 Ryd( 3d) 0.00121 0.89002 [ 56 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.30234 9.99947 1.62359 0.07461 11.69766 Al 2 1.30234 9.99947 1.62359 0.07461 11.69766 Br 3 -0.32624 28.00000 7.32561 0.00063 35.32624 Br 4 -0.32624 28.00000 7.32561 0.00063 35.32624 Cl 5 -0.48805 9.99968 7.47745 0.01092 17.48805 Cl 6 -0.48805 9.99968 7.47745 0.01092 17.48805 Cl 7 -0.48805 9.99968 7.47745 0.01092 17.48805 Cl 8 -0.48805 9.99968 7.47745 0.01092 17.48805 ======================================================================= * Total * 0.00000 115.99767 47.80819 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 ---------------------------------------------------------------------------- Al 1 [core]3S( 0.64)3p( 0.99)3d( 0.06)4p( 0.02) Al 2 [core]3S( 0.64)3p( 0.99)3d( 0.06)4p( 0.02) Br 3 [core]4S( 1.87)4p( 5.46) Br 4 [core]4S( 1.87)4p( 5.46) Cl 5 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 7 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 8 [core]3S( 1.89)3p( 5.59)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 162.95513 1.04487 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 46.95748 ( 97.828% of 48) ================== ============================ Total Lewis 162.95513 ( 99.363% of 164) ----------------------------------------------------- Valence non-Lewis 0.86402 ( 0.527% of 164) Rydberg non-Lewis 0.18084 ( 0.110% of 164) ================== ============================ Total non-Lewis 1.04487 ( 0.637% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96180) BD ( 1)Al 1 -Br 3 ( 14.40%) 0.3794*Al 1 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 0.0002 -0.5429 -0.0107 0.0000 0.0001 0.0000 -0.0002 -0.6907 -0.0416 0.0000 -0.1457 0.0000 -0.0828 -0.0516 ( 85.60%) 0.9252*Br 3 s( 18.72%)p 4.34( 81.28%) -0.4327 0.0028 0.7071 -0.0017 -0.0001 0.0000 0.5592 0.0057 2. (1.96180) BD ( 1)Al 1 -Br 4 ( 14.40%) 0.3794*Al 1 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 0.0002 -0.5429 -0.0107 0.0000 0.0001 0.0000 0.0002 0.6907 0.0416 0.0000 0.1457 0.0000 -0.0828 -0.0516 ( 85.60%) 0.9252*Br 4 s( 18.72%)p 4.34( 81.28%) -0.4327 0.0028 0.7071 -0.0017 -0.0001 0.0000 -0.5592 -0.0057 3. (1.97621) BD ( 1)Al 1 -Cl 7 ( 17.21%) 0.4148*Al 1 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 -0.4276 -0.0240 0.0000 0.6958 0.0417 0.0000 0.0000 0.0000 -0.1190 0.0000 0.0000 -0.0852 -0.0697 ( 82.79%) 0.9099*Cl 7 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.4237 -0.0106 0.0000 -0.7246 0.0236 0.0000 0.0000 0.0000 -0.0391 0.0000 0.0000 -0.0225 -0.0256 4. (1.97621) BD ( 1)Al 1 -Cl 8 ( 17.21%) 0.4148*Al 1 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 -0.4278 -0.0240 0.0000 -0.6957 -0.0416 0.0000 0.0000 0.0000 0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 82.79%) 0.9099*Cl 8 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.4239 -0.0106 0.0000 0.7245 -0.0236 0.0000 0.0000 0.0000 0.0392 0.0000 0.0000 -0.0225 -0.0256 5. (1.96180) BD ( 1)Al 2 -Br 3 ( 14.40%) 0.3794*Al 2 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 0.0002 -0.5429 -0.0107 0.0000 -0.0001 0.0000 0.0002 0.6907 0.0416 0.0000 -0.1457 0.0000 0.0828 0.0516 ( 85.60%) 0.9252*Br 3 s( 18.72%)p 4.34( 81.28%) 0.4327 -0.0028 0.7071 -0.0017 0.0001 0.0000 -0.5592 -0.0057 6. (1.96180) BD ( 1)Al 2 -Br 4 ( 14.40%) 0.3794*Al 2 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 0.0002 -0.5429 -0.0107 0.0000 -0.0001 0.0000 -0.0002 -0.6907 -0.0416 0.0000 0.1457 0.0000 0.0828 0.0516 ( 85.60%) 0.9252*Br 4 s( 18.72%)p 4.34( 81.28%) 0.4327 -0.0028 0.7071 -0.0017 0.0001 0.0000 0.5592 0.0057 7. (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 0.4278 0.0240 0.0000 -0.6957 -0.0416 0.0000 0.0000 0.0000 -0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 82.79%) 0.9099*Cl 5 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 -0.4239 0.0106 0.0000 0.7245 -0.0236 0.0000 0.0000 0.0000 -0.0392 0.0000 0.0000 -0.0225 -0.0256 8. (1.97621) BD ( 1)Al 2 -Cl 6 ( 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 0.4276 0.0240 0.0000 0.6958 0.0417 0.0000 0.0000 0.0000 0.1190 0.0000 0.0000 -0.0852 -0.0697 ( 82.79%) 0.9099*Cl 6 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 -0.4237 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)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99962) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 11. (1.99994) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99997) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99993) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99962) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 16. (1.99994) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99997) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99993) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99977) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99997) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99995) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99999) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99977) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99997) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99995) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99999) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 1)Cl 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99977) CR ( 2)Cl 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99997) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99995) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99999) CR ( 5)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Cl 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99977) CR ( 2)Cl 8 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99997) CR ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99995) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99999) CR ( 5)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.97896) LP ( 1)Br 3 s( 62.55%)p 0.60( 37.45%) 0.7909 0.0033 0.0000 0.0000 0.0000 0.0000 0.6119 -0.0008 40. (1.94913) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0018 0.0001 0.0000 41. (1.97896) LP ( 1)Br 4 s( 62.55%)p 0.60( 37.45%) 0.7909 0.0033 0.0000 0.0000 -0.0001 0.0000 -0.6119 0.0008 42. (1.94913) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0018 -0.0002 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 0.2366 -0.0046 -0.0002 -0.4870 0.0084 0.0000 0.0000 0.0000 0.0106 0.0000 0.0000 0.0073 0.0075 44. (1.93050) LP ( 2)Cl 5 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0351 0.0005 0.0000 0.8734 0.0096 0.0000 0.4848 0.0051 0.0000 0.0000 0.0000 0.0138 0.0000 0.0000 -0.0247 0.0003 45. (1.92402) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0126 0.0000 -0.0140 0.0248 0.0000 0.0000 46. (1.98279) LP ( 1)Cl 6 s( 70.65%)p 0.42( 29.33%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0040 0.0001 0.2365 -0.0046 0.0002 0.4871 -0.0084 0.0000 0.0000 0.0000 -0.0106 0.0000 0.0000 0.0073 0.0075 47. (1.93050) LP ( 2)Cl 6 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0351 0.0005 0.0000 0.8735 0.0096 0.0000 -0.4845 -0.0051 0.0000 0.0000 0.0000 -0.0138 0.0000 0.0000 -0.0247 0.0003 48. (1.92402) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0126 0.0000 -0.0140 -0.0248 0.0000 0.0000 49. (1.98279) LP ( 1)Cl 7 s( 70.65%)p 0.42( 29.33%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0040 -0.0001 -0.2365 0.0046 0.0002 0.4871 -0.0084 0.0000 0.0000 0.0000 0.0106 0.0000 0.0000 0.0073 0.0075 50. (1.93050) LP ( 2)Cl 7 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0351 0.0005 0.0000 -0.8735 -0.0096 0.0000 -0.4846 -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 -0.2366 0.0046 -0.0002 -0.4870 0.0084 0.0000 0.0000 0.0000 -0.0106 0.0000 0.0000 0.0073 0.0075 53. (1.93050) 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 -0.8734 -0.0096 0.0000 0.4848 0.0051 0.0000 0.0000 0.0000 -0.0138 0.0000 0.0000 -0.0247 0.0003 54. (1.92402) LP ( 3)Cl 8 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0126 0.0000 0.0140 0.0248 0.0000 0.0000 55. (0.02351) RY*( 1)Al 1 s( 0.35%)p42.15( 14.94%)d99.99( 84.71%) 0.0000 0.0000 0.0347 0.0484 0.0000 -0.1985 0.3316 0.0000 0.0001 -0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.8677 0.3068 56. (0.02117) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.68%)d 4.08( 80.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2126 0.3894 0.0000 0.8962 -0.0001 0.0000 0.0000 57. (0.01920) RY*( 3)Al 1 s( 0.00%)p 1.00( 32.29%)d 2.10( 67.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0000 0.1731 -0.5412 0.0000 0.0000 0.0000 0.8228 0.0000 0.0000 0.0001 0.0000 58. (0.00952) RY*( 4)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 1.0000 0.0000 0.0000 59. (0.00410) RY*( 5)Al 1 s( 5.13%)p 8.06( 41.37%)d10.42( 53.50%) 0.0000 0.0000 0.0186 0.2258 0.0000 -0.0212 0.6428 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.4638 0.5656 60. (0.00410) RY*( 6)Al 1 s( 0.00%)p 1.00( 70.54%)d 0.42( 29.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0426 0.8388 0.0000 0.0000 0.0000 0.5428 0.0000 0.0000 0.0002 -0.0001 61. (0.00324) RY*( 7)Al 1 s( 0.00%)p 1.00( 84.57%)d 0.18( 15.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0276 0.9192 0.0000 -0.3929 0.0001 0.0000 0.0000 62. (0.00204) RY*( 8)Al 1 s( 1.17%)p40.13( 47.14%)d44.00( 51.69%) 0.0000 0.0000 0.0108 0.1078 0.0000 -0.0664 -0.6834 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0147 0.7188 63. (0.00101) RY*( 9)Al 1 s( 93.33%)p 0.01( 0.89%)d 0.06( 5.78%) 0.0000 0.0000 -0.0102 0.9660 0.0000 -0.0215 -0.0920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0592 -0.2330 64. (0.02351) RY*( 1)Al 2 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 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.8677 0.3068 65. (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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2126 -0.3894 0.0000 0.8962 0.0001 0.0000 0.0000 66. (0.01920) RY*( 3)Al 2 s( 0.00%)p 1.00( 32.29%)d 2.10( 67.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0000 -0.1731 0.5412 0.0000 0.0000 0.0000 0.8228 0.0000 0.0000 -0.0001 0.0000 67. (0.00952) RY*( 4)Al 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 1.0000 0.0000 0.0000 68. (0.00410) RY*( 5)Al 2 s( 5.13%)p 8.06( 41.37%)d10.42( 53.50%) 0.0000 0.0000 0.0186 0.2258 0.0000 0.0212 -0.6428 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.4638 0.5656 69. (0.00410) RY*( 6)Al 2 s( 0.00%)p 1.00( 70.54%)d 0.42( 29.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0426 0.8388 0.0000 0.0000 0.0000 -0.5428 0.0000 0.0000 0.0002 -0.0001 70. (0.00324) RY*( 7)Al 2 s( 0.00%)p 1.00( 84.57%)d 0.18( 15.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0276 0.9192 0.0000 0.3929 0.0001 0.0000 0.0000 71. (0.00204) RY*( 8)Al 2 s( 1.17%)p40.13( 47.14%)d44.00( 51.69%) 0.0000 0.0000 0.0108 0.1078 0.0000 0.0664 0.6834 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0147 0.7188 72. (0.00101) RY*( 9)Al 2 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 0.0920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0592 -0.2330 73. (0.00026) RY*( 1)Br 3 s( 35.87%)p 1.79( 64.13%) -0.0046 0.5989 0.0000 0.0000 0.0000 0.0002 0.0016 -0.8008 74. (0.00013) RY*( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0000 0.0000 -0.0018 -1.0000 0.0000 -0.0002 75. (0.00008) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 76. (0.00000) RY*( 4)Br 3 s( 64.13%)p 0.56( 35.87%) 77. (0.00026) RY*( 1)Br 4 s( 35.87%)p 1.79( 64.13%) -0.0046 0.5989 0.0000 0.0000 0.0000 0.0003 -0.0016 0.8008 78. (0.00013) RY*( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0000 0.0000 -0.0018 -1.0000 0.0000 0.0002 79. (0.00008) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 80. (0.00000) RY*( 4)Br 4 s( 64.13%)p 0.56( 35.87%) 81. (0.00044) RY*( 1)Cl 5 s( 68.05%)p 0.33( 22.38%)d 0.14( 9.57%) 0.0000 0.0000 -0.0015 0.8249 0.0000 0.0086 -0.3331 0.0000 -0.0032 0.3358 0.0000 0.0000 0.0000 -0.3067 0.0000 0.0000 0.0229 -0.0332 82. (0.00015) RY*( 2)Cl 5 s( 1.03%)p67.15( 69.25%)d28.81( 29.71%) 0.0000 0.0000 -0.0016 0.1015 0.0000 0.0094 0.8034 0.0000 -0.0038 0.2168 0.0000 0.0000 0.0000 -0.3271 0.0000 0.0000 0.4357 -0.0185 83. (0.00015) RY*( 3)Cl 5 s( 0.00%)p 1.00( 89.77%)d 0.11( 10.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9473 0.0000 -0.3019 0.1055 0.0000 0.0000 84. (0.00012) RY*( 4)Cl 5 s( 0.10%)p99.99( 42.52%)d99.99( 57.39%) 0.0000 0.0000 0.0001 0.0311 0.0000 -0.0244 0.3301 0.0000 -0.0114 0.5616 0.0000 0.0000 0.0000 0.3076 0.0000 0.0000 -0.6713 -0.1690 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%)p18.04( 36.88%)d29.87( 61.08%) 87. (0.00001) RY*( 7)Cl 5 s( 0.00%)p 1.00( 1.26%)d78.61( 98.74%) 88. (0.00001) RY*( 8)Cl 5 s( 27.63%)p 0.87( 23.93%)d 1.75( 48.44%) 89. (0.00001) RY*( 9)Cl 5 s( 1.17%)p 4.62( 5.39%)d80.06( 93.44%) 90. (0.00044) RY*( 1)Cl 6 s( 68.05%)p 0.33( 22.38%)d 0.14( 9.56%) 0.0000 0.0000 -0.0015 0.8249 0.0000 0.0086 -0.3330 0.0000 0.0032 -0.3360 0.0000 0.0000 0.0000 0.3066 0.0000 0.0000 0.0226 -0.0332 91. (0.00015) RY*( 2)Cl 6 s( 1.03%)p67.11( 69.22%)d28.84( 29.74%) 0.0000 0.0000 -0.0016 0.1015 0.0000 0.0095 0.8033 0.0000 0.0038 -0.2163 0.0000 0.0000 0.0000 0.3276 0.0000 0.0000 0.4356 -0.0184 92. (0.00015) RY*( 3)Cl 6 s( 0.00%)p 1.00( 89.78%)d 0.11( 10.22%) 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 -0.3018 -0.1055 0.0000 0.0000 93. (0.00012) RY*( 4)Cl 6 s( 0.10%)p99.99( 42.54%)d99.99( 57.36%) 0.0000 0.0000 0.0001 0.0311 0.0000 -0.0244 0.3307 0.0000 0.0114 -0.5616 0.0000 0.0000 0.0000 -0.3081 0.0000 0.0000 -0.6709 -0.1690 94. (0.00009) RY*( 5)Cl 6 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 95. (0.00005) RY*( 6)Cl 6 s( 2.04%)p18.04( 36.88%)d29.87( 61.08%) 96. (0.00001) RY*( 7)Cl 6 s( 0.00%)p 1.00( 1.26%)d78.66( 98.74%) 97. (0.00001) RY*( 8)Cl 6 s( 27.63%)p 0.87( 23.94%)d 1.75( 48.43%) 98. (0.00001) RY*( 9)Cl 6 s( 1.17%)p 4.62( 5.39%)d80.20( 93.45%) 99. (0.00044) RY*( 1)Cl 7 s( 68.05%)p 0.33( 22.38%)d 0.14( 9.56%) 0.0000 0.0000 -0.0015 0.8249 0.0000 -0.0086 0.3329 0.0000 0.0032 -0.3360 0.0000 0.0000 0.0000 -0.3066 0.0000 0.0000 0.0226 -0.0332 100. (0.00015) RY*( 2)Cl 7 s( 1.03%)p67.12( 69.23%)d28.84( 29.74%) 0.0000 0.0000 -0.0016 0.1015 0.0000 -0.0095 -0.8033 0.0000 0.0038 -0.2164 0.0000 0.0000 0.0000 -0.3276 0.0000 0.0000 0.4356 -0.0184 101. (0.00015) RY*( 3)Cl 7 s( 0.00%)p 1.00( 89.78%)d 0.11( 10.22%) 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 0.3018 -0.1055 0.0000 0.0000 102. (0.00012) RY*( 4)Cl 7 s( 0.10%)p99.99( 42.54%)d99.99( 57.36%) 0.0000 0.0000 0.0001 0.0311 0.0000 0.0244 -0.3307 0.0000 0.0114 -0.5616 0.0000 0.0000 0.0000 0.3081 0.0000 0.0000 -0.6709 -0.1690 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( 36.88%)d29.88( 61.08%) 105. (0.00001) RY*( 7)Cl 7 s( 0.00%)p 1.00( 1.26%)d78.66( 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%)d80.20( 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 0.3331 0.0000 -0.0032 0.3358 0.0000 0.0000 0.0000 0.3067 0.0000 0.0000 0.0229 -0.0332 109. (0.00015) RY*( 2)Cl 8 s( 1.03%)p67.14( 69.25%)d28.81( 29.72%) 0.0000 0.0000 -0.0016 0.1015 0.0000 -0.0094 -0.8034 0.0000 -0.0038 0.2168 0.0000 0.0000 0.0000 0.3271 0.0000 0.0000 0.4357 -0.0185 110. (0.00015) RY*( 3)Cl 8 s( 0.00%)p 1.00( 89.77%)d 0.11( 10.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9473 0.0000 0.3019 0.1055 0.0000 0.0000 111. (0.00012) RY*( 4)Cl 8 s( 0.10%)p99.99( 42.52%)d99.99( 57.38%) 0.0000 0.0000 0.0001 0.0311 0.0000 0.0244 -0.3302 0.0000 -0.0114 0.5617 0.0000 0.0000 0.0000 -0.3076 0.0000 0.0000 -0.6713 -0.1690 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( 36.88%)d29.87( 61.08%) 114. (0.00001) RY*( 7)Cl 8 s( 0.00%)p 1.00( 1.26%)d78.61( 98.74%) 115. (0.00001) RY*( 8)Cl 8 s( 27.63%)p 0.87( 23.93%)d 1.75( 48.44%) 116. (0.00001) RY*( 9)Cl 8 s( 1.17%)p 4.62( 5.39%)d80.07( 93.44%) 117. (0.13523) BD*( 1)Al 1 -Br 3 ( 85.60%) 0.9252*Al 1 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 0.0002 -0.5429 -0.0107 0.0000 0.0001 0.0000 -0.0002 -0.6907 -0.0416 0.0000 -0.1457 0.0000 -0.0828 -0.0516 ( 14.40%) -0.3794*Br 3 s( 18.72%)p 4.34( 81.28%) -0.4327 0.0028 0.7071 -0.0017 -0.0001 0.0000 0.5592 0.0057 118. (0.13523) BD*( 1)Al 1 -Br 4 ( 85.60%) 0.9252*Al 1 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 0.0002 -0.5429 -0.0107 0.0000 0.0001 0.0000 0.0002 0.6907 0.0416 0.0000 0.1457 0.0000 -0.0828 -0.0516 ( 14.40%) -0.3794*Br 4 s( 18.72%)p 4.34( 81.28%) -0.4327 0.0028 0.7071 -0.0017 -0.0001 0.0000 -0.5592 -0.0057 119. (0.08077) BD*( 1)Al 1 -Cl 7 ( 82.79%) 0.9099*Al 1 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 -0.4276 -0.0240 0.0000 0.6958 0.0417 0.0000 0.0000 0.0000 -0.1190 0.0000 0.0000 -0.0852 -0.0697 ( 17.21%) -0.4148*Cl 7 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.4237 -0.0106 0.0000 -0.7246 0.0236 0.0000 0.0000 0.0000 -0.0391 0.0000 0.0000 -0.0225 -0.0256 120. (0.08077) BD*( 1)Al 1 -Cl 8 ( 82.79%) 0.9099*Al 1 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 -0.4278 -0.0240 0.0000 -0.6957 -0.0416 0.0000 0.0000 0.0000 0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 17.21%) -0.4148*Cl 8 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.4239 -0.0106 0.0000 0.7245 -0.0236 0.0000 0.0000 0.0000 0.0392 0.0000 0.0000 -0.0225 -0.0256 121. (0.13523) BD*( 1)Al 2 -Br 3 ( 85.60%) 0.9252*Al 2 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 0.0002 -0.5429 -0.0107 0.0000 -0.0001 0.0000 0.0002 0.6907 0.0416 0.0000 -0.1457 0.0000 0.0828 0.0516 ( 14.40%) -0.3794*Br 3 s( 18.72%)p 4.34( 81.28%) 0.4327 -0.0028 0.7071 -0.0017 0.0001 0.0000 -0.5592 -0.0057 122. (0.13523) BD*( 1)Al 2 -Br 4 ( 85.60%) 0.9252*Al 2 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 0.0002 -0.5429 -0.0107 0.0000 -0.0001 0.0000 -0.0002 -0.6907 -0.0416 0.0000 0.1457 0.0000 0.0828 0.0516 ( 14.40%) -0.3794*Br 4 s( 18.72%)p 4.34( 81.28%) 0.4327 -0.0028 0.7071 -0.0017 0.0001 0.0000 0.5592 0.0057 123. (0.08077) 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 0.4278 0.0240 0.0000 -0.6957 -0.0416 0.0000 0.0000 0.0000 -0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 17.21%) -0.4148*Cl 5 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 -0.4239 0.0106 0.0000 0.7245 -0.0236 0.0000 0.0000 0.0000 -0.0392 0.0000 0.0000 -0.0225 -0.0256 124. (0.08078) BD*( 1)Al 2 -Cl 6 ( 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 0.4276 0.0240 0.0000 0.6958 0.0417 0.0000 0.0000 0.0000 0.1190 0.0000 0.0000 -0.0852 -0.0697 ( 17.21%) -0.4148*Cl 6 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 -0.4237 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)Al 1 -Br 3 44.1 0.0 37.1 0.0 7.1 128.7 180.0 7.2 2. BD ( 1)Al 1 -Br 4 135.9 0.0 142.9 0.0 7.1 51.3 180.0 7.2 3. BD ( 1)Al 1 -Cl 7 90.0 119.1 90.0 121.5 2.4 90.0 300.5 1.4 4. BD ( 1)Al 1 -Cl 8 90.0 240.9 90.0 238.5 2.4 90.0 59.5 1.4 5. BD ( 1)Al 2 -Br 3 44.1 180.0 37.1 180.0 7.1 128.7 0.0 7.2 6. BD ( 1)Al 2 -Br 4 135.9 180.0 142.9 180.0 7.1 51.3 0.0 7.2 7. BD ( 1)Al 2 -Cl 5 90.0 299.1 90.0 301.5 2.4 90.0 120.5 1.4 8. BD ( 1)Al 2 -Cl 6 90.0 60.9 90.0 58.5 2.4 90.0 239.5 1.4 39. LP ( 1)Br 3 -- -- 0.0 0.0 -- -- -- -- 40. LP ( 2)Br 3 -- -- 90.0 90.0 -- -- -- -- 41. LP ( 1)Br 4 -- -- 180.0 0.0 -- -- -- -- 42. LP ( 2)Br 4 -- -- 90.0 90.0 -- -- -- -- 43. LP ( 1)Cl 5 -- -- 90.0 295.9 -- -- -- -- 44. LP ( 2)Cl 5 -- -- 90.0 29.0 -- -- -- -- 45. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 46. LP ( 1)Cl 6 -- -- 90.0 64.2 -- -- -- -- 47. LP ( 2)Cl 6 -- -- 90.0 331.0 -- -- -- -- 48. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 49. LP ( 1)Cl 7 -- -- 90.0 115.8 -- -- -- -- 50. LP ( 2)Cl 7 -- -- 90.0 209.0 -- -- -- -- 51. LP ( 3)Cl 7 -- -- 0.0 0.0 -- -- -- -- 52. LP ( 1)Cl 8 -- -- 90.0 244.1 -- -- -- -- 53. LP ( 2)Cl 8 -- -- 90.0 151.0 -- -- -- -- 54. LP ( 3)Cl 8 -- -- 0.0 0.0 -- -- -- -- 117. BD*( 1)Al 1 -Br 3 44.1 0.0 37.1 0.0 7.1 128.7 180.0 7.2 118. BD*( 1)Al 1 -Br 4 135.9 0.0 142.9 0.0 7.1 51.3 180.0 7.2 121. BD*( 1)Al 2 -Br 3 44.1 180.0 37.1 180.0 7.1 128.7 0.0 7.2 122. BD*( 1)Al 2 -Br 4 135.9 180.0 142.9 180.0 7.1 51.3 0.0 7.2 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Br 3 / 68. RY*( 5)Al 2 0.56 0.85 0.020 1. BD ( 1)Al 1 -Br 3 /118. BD*( 1)Al 1 -Br 4 3.07 0.54 0.037 1. BD ( 1)Al 1 -Br 3 /119. BD*( 1)Al 1 -Cl 7 1.84 0.64 0.031 1. BD ( 1)Al 1 -Br 3 /120. BD*( 1)Al 1 -Cl 8 1.84 0.64 0.031 1. BD ( 1)Al 1 -Br 3 /121. BD*( 1)Al 2 -Br 3 0.63 0.54 0.017 1. BD ( 1)Al 1 -Br 3 /122. BD*( 1)Al 2 -Br 4 2.10 0.54 0.031 1. BD ( 1)Al 1 -Br 3 /123. BD*( 1)Al 2 -Cl 5 0.52 0.64 0.016 1. BD ( 1)Al 1 -Br 3 /124. BD*( 1)Al 2 -Cl 6 0.52 0.64 0.016 2. BD ( 1)Al 1 -Br 4 / 68. RY*( 5)Al 2 0.56 0.85 0.020 2. BD ( 1)Al 1 -Br 4 /117. BD*( 1)Al 1 -Br 3 3.07 0.54 0.037 2. BD ( 1)Al 1 -Br 4 /119. BD*( 1)Al 1 -Cl 7 1.84 0.64 0.031 2. BD ( 1)Al 1 -Br 4 /120. BD*( 1)Al 1 -Cl 8 1.84 0.64 0.031 2. BD ( 1)Al 1 -Br 4 /121. BD*( 1)Al 2 -Br 3 2.10 0.54 0.031 2. BD ( 1)Al 1 -Br 4 /122. BD*( 1)Al 2 -Br 4 0.63 0.54 0.017 2. BD ( 1)Al 1 -Br 4 /123. BD*( 1)Al 2 -Cl 5 0.52 0.64 0.016 2. BD ( 1)Al 1 -Br 4 /124. BD*( 1)Al 2 -Cl 6 0.52 0.64 0.016 3. BD ( 1)Al 1 -Cl 7 / 57. RY*( 3)Al 1 0.90 1.22 0.030 3. BD ( 1)Al 1 -Cl 7 /117. BD*( 1)Al 1 -Br 3 1.77 0.73 0.033 3. BD ( 1)Al 1 -Cl 7 /118. BD*( 1)Al 1 -Br 4 1.77 0.73 0.033 3. BD ( 1)Al 1 -Cl 7 /120. BD*( 1)Al 1 -Cl 8 0.85 0.83 0.024 4. BD ( 1)Al 1 -Cl 8 / 57. RY*( 3)Al 1 0.90 1.22 0.030 4. BD ( 1)Al 1 -Cl 8 /117. BD*( 1)Al 1 -Br 3 1.77 0.73 0.033 4. BD ( 1)Al 1 -Cl 8 /118. BD*( 1)Al 1 -Br 4 1.77 0.73 0.033 4. BD ( 1)Al 1 -Cl 8 /119. BD*( 1)Al 1 -Cl 7 0.85 0.83 0.024 5. BD ( 1)Al 2 -Br 3 / 59. RY*( 5)Al 1 0.56 0.85 0.020 5. BD ( 1)Al 2 -Br 3 /117. BD*( 1)Al 1 -Br 3 0.63 0.54 0.017 5. BD ( 1)Al 2 -Br 3 /118. BD*( 1)Al 1 -Br 4 2.10 0.54 0.031 5. BD ( 1)Al 2 -Br 3 /119. BD*( 1)Al 1 -Cl 7 0.52 0.64 0.016 5. BD ( 1)Al 2 -Br 3 /120. BD*( 1)Al 1 -Cl 8 0.52 0.64 0.016 5. BD ( 1)Al 2 -Br 3 /122. BD*( 1)Al 2 -Br 4 3.07 0.54 0.037 5. BD ( 1)Al 2 -Br 3 /123. BD*( 1)Al 2 -Cl 5 1.84 0.64 0.031 5. BD ( 1)Al 2 -Br 3 /124. BD*( 1)Al 2 -Cl 6 1.84 0.64 0.031 6. BD ( 1)Al 2 -Br 4 / 59. RY*( 5)Al 1 0.56 0.85 0.020 6. BD ( 1)Al 2 -Br 4 /117. BD*( 1)Al 1 -Br 3 2.10 0.54 0.031 6. BD ( 1)Al 2 -Br 4 /118. BD*( 1)Al 1 -Br 4 0.63 0.54 0.017 6. BD ( 1)Al 2 -Br 4 /119. BD*( 1)Al 1 -Cl 7 0.52 0.64 0.016 6. BD ( 1)Al 2 -Br 4 /120. BD*( 1)Al 1 -Cl 8 0.52 0.64 0.016 6. BD ( 1)Al 2 -Br 4 /121. BD*( 1)Al 2 -Br 3 3.07 0.54 0.037 6. BD ( 1)Al 2 -Br 4 /123. BD*( 1)Al 2 -Cl 5 1.84 0.64 0.031 6. BD ( 1)Al 2 -Br 4 /124. BD*( 1)Al 2 -Cl 6 1.84 0.64 0.031 7. BD ( 1)Al 2 -Cl 5 / 66. RY*( 3)Al 2 0.90 1.22 0.030 7. BD ( 1)Al 2 -Cl 5 /121. BD*( 1)Al 2 -Br 3 1.77 0.73 0.033 7. BD ( 1)Al 2 -Cl 5 /122. BD*( 1)Al 2 -Br 4 1.77 0.73 0.033 7. BD ( 1)Al 2 -Cl 5 /124. BD*( 1)Al 2 -Cl 6 0.85 0.83 0.024 8. BD ( 1)Al 2 -Cl 6 / 66. RY*( 3)Al 2 0.90 1.22 0.030 8. BD ( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Br 3 1.77 0.73 0.033 8. BD ( 1)Al 2 -Cl 6 /122. BD*( 1)Al 2 -Br 4 1.77 0.73 0.033 8. BD ( 1)Al 2 -Cl 6 /123. BD*( 1)Al 2 -Cl 5 0.85 0.83 0.024 10. CR ( 2)Al 1 /121. BD*( 1)Al 2 -Br 3 0.60 4.79 0.049 10. CR ( 2)Al 1 /122. BD*( 1)Al 2 -Br 4 0.60 4.79 0.049 15. CR ( 2)Al 2 /117. BD*( 1)Al 1 -Br 3 0.60 4.79 0.049 15. CR ( 2)Al 2 /118. BD*( 1)Al 1 -Br 4 0.60 4.79 0.049 20. CR ( 2)Cl 5 / 64. RY*( 1)Al 2 0.62 10.40 0.072 20. CR ( 2)Cl 5 / 66. RY*( 3)Al 2 1.78 10.36 0.122 20. CR ( 2)Cl 5 / 69. RY*( 6)Al 2 0.56 10.14 0.067 25. CR ( 2)Cl 6 / 64. RY*( 1)Al 2 0.62 10.40 0.072 25. CR ( 2)Cl 6 / 66. RY*( 3)Al 2 1.78 10.36 0.122 25. CR ( 2)Cl 6 / 69. RY*( 6)Al 2 0.56 10.14 0.067 30. CR ( 2)Cl 7 / 55. RY*( 1)Al 1 0.62 10.40 0.072 30. CR ( 2)Cl 7 / 57. RY*( 3)Al 1 1.78 10.36 0.122 30. CR ( 2)Cl 7 / 60. RY*( 6)Al 1 0.56 10.14 0.067 35. CR ( 2)Cl 8 / 55. RY*( 1)Al 1 0.62 10.40 0.072 35. CR ( 2)Cl 8 / 57. RY*( 3)Al 1 1.78 10.36 0.122 35. CR ( 2)Cl 8 / 60. RY*( 6)Al 1 0.56 10.14 0.067 39. LP ( 1)Br 3 / 56. RY*( 2)Al 1 1.31 1.10 0.034 39. LP ( 1)Br 3 / 65. RY*( 2)Al 2 1.31 1.10 0.034 39. LP ( 1)Br 3 / 73. RY*( 1)Br 3 0.93 8.96 0.082 39. LP ( 1)Br 3 / 76. RY*( 4)Br 3 0.94 11.90 0.095 40. LP ( 2)Br 3 /119. BD*( 1)Al 1 -Cl 7 2.66 0.46 0.031 40. LP ( 2)Br 3 /120. BD*( 1)Al 1 -Cl 8 2.66 0.46 0.031 40. LP ( 2)Br 3 /123. BD*( 1)Al 2 -Cl 5 2.66 0.46 0.031 40. LP ( 2)Br 3 /124. BD*( 1)Al 2 -Cl 6 2.66 0.46 0.031 41. LP ( 1)Br 4 / 56. RY*( 2)Al 1 1.31 1.10 0.034 41. LP ( 1)Br 4 / 65. RY*( 2)Al 2 1.31 1.10 0.034 41. LP ( 1)Br 4 / 77. RY*( 1)Br 4 0.93 8.96 0.082 41. LP ( 1)Br 4 / 80. RY*( 4)Br 4 0.94 11.90 0.095 42. LP ( 2)Br 4 /119. BD*( 1)Al 1 -Cl 7 2.66 0.46 0.031 42. LP ( 2)Br 4 /120. BD*( 1)Al 1 -Cl 8 2.66 0.46 0.031 42. LP ( 2)Br 4 /123. BD*( 1)Al 2 -Cl 5 2.66 0.46 0.031 42. LP ( 2)Br 4 /124. BD*( 1)Al 2 -Cl 6 2.66 0.46 0.031 43. LP ( 1)Cl 5 / 64. RY*( 1)Al 2 0.76 1.42 0.029 43. LP ( 1)Cl 5 / 66. RY*( 3)Al 2 2.04 1.38 0.047 43. LP ( 1)Cl 5 / 68. RY*( 5)Al 2 0.50 1.21 0.022 43. LP ( 1)Cl 5 / 69. RY*( 6)Al 2 0.91 1.16 0.029 43. LP ( 1)Cl 5 /124. BD*( 1)Al 2 -Cl 6 1.10 0.99 0.030 44. LP ( 2)Cl 5 / 64. RY*( 1)Al 2 2.55 0.87 0.043 44. LP ( 2)Cl 5 / 66. RY*( 3)Al 2 0.51 0.83 0.019 44. LP ( 2)Cl 5 /121. BD*( 1)Al 2 -Br 3 3.30 0.34 0.031 44. LP ( 2)Cl 5 /122. BD*( 1)Al 2 -Br 4 3.30 0.34 0.031 44. LP ( 2)Cl 5 /124. BD*( 1)Al 2 -Cl 6 6.26 0.45 0.047 45. LP ( 3)Cl 5 / 65. RY*( 2)Al 2 1.92 0.84 0.036 45. LP ( 3)Cl 5 / 67. RY*( 4)Al 2 2.02 0.79 0.036 45. LP ( 3)Cl 5 /121. BD*( 1)Al 2 -Br 3 6.71 0.34 0.044 45. LP ( 3)Cl 5 /122. BD*( 1)Al 2 -Br 4 6.71 0.34 0.044 46. LP ( 1)Cl 6 / 64. RY*( 1)Al 2 0.76 1.42 0.029 46. LP ( 1)Cl 6 / 66. RY*( 3)Al 2 2.04 1.38 0.047 46. LP ( 1)Cl 6 / 68. RY*( 5)Al 2 0.50 1.21 0.022 46. LP ( 1)Cl 6 / 69. RY*( 6)Al 2 0.91 1.16 0.029 46. LP ( 1)Cl 6 /123. BD*( 1)Al 2 -Cl 5 1.10 0.99 0.030 47. LP ( 2)Cl 6 / 64. RY*( 1)Al 2 2.55 0.87 0.043 47. LP ( 2)Cl 6 / 66. RY*( 3)Al 2 0.51 0.83 0.019 47. LP ( 2)Cl 6 /121. BD*( 1)Al 2 -Br 3 3.30 0.34 0.031 47. LP ( 2)Cl 6 /122. BD*( 1)Al 2 -Br 4 3.30 0.34 0.031 47. LP ( 2)Cl 6 /123. BD*( 1)Al 2 -Cl 5 6.26 0.45 0.047 48. LP ( 3)Cl 6 / 65. RY*( 2)Al 2 1.92 0.84 0.036 48. LP ( 3)Cl 6 / 67. RY*( 4)Al 2 2.02 0.79 0.036 48. LP ( 3)Cl 6 /121. BD*( 1)Al 2 -Br 3 6.71 0.34 0.044 48. LP ( 3)Cl 6 /122. BD*( 1)Al 2 -Br 4 6.71 0.34 0.044 49. LP ( 1)Cl 7 / 55. RY*( 1)Al 1 0.76 1.42 0.029 49. LP ( 1)Cl 7 / 57. RY*( 3)Al 1 2.04 1.38 0.047 49. LP ( 1)Cl 7 / 59. RY*( 5)Al 1 0.50 1.21 0.022 49. LP ( 1)Cl 7 / 60. RY*( 6)Al 1 0.91 1.16 0.029 49. LP ( 1)Cl 7 /120. BD*( 1)Al 1 -Cl 8 1.10 0.99 0.030 50. LP ( 2)Cl 7 / 55. RY*( 1)Al 1 2.55 0.87 0.043 50. LP ( 2)Cl 7 / 57. RY*( 3)Al 1 0.51 0.83 0.019 50. LP ( 2)Cl 7 /117. BD*( 1)Al 1 -Br 3 3.30 0.34 0.031 50. LP ( 2)Cl 7 /118. BD*( 1)Al 1 -Br 4 3.30 0.34 0.031 50. LP ( 2)Cl 7 /120. BD*( 1)Al 1 -Cl 8 6.26 0.45 0.047 51. LP ( 3)Cl 7 / 56. RY*( 2)Al 1 1.92 0.84 0.036 51. LP ( 3)Cl 7 / 58. RY*( 4)Al 1 2.02 0.79 0.036 51. LP ( 3)Cl 7 /117. BD*( 1)Al 1 -Br 3 6.71 0.34 0.044 51. LP ( 3)Cl 7 /118. BD*( 1)Al 1 -Br 4 6.71 0.34 0.044 52. LP ( 1)Cl 8 / 55. RY*( 1)Al 1 0.76 1.42 0.029 52. LP ( 1)Cl 8 / 57. RY*( 3)Al 1 2.04 1.38 0.047 52. LP ( 1)Cl 8 / 59. RY*( 5)Al 1 0.50 1.21 0.022 52. LP ( 1)Cl 8 / 60. RY*( 6)Al 1 0.91 1.16 0.029 52. LP ( 1)Cl 8 /119. BD*( 1)Al 1 -Cl 7 1.10 0.99 0.030 53. LP ( 2)Cl 8 / 55. RY*( 1)Al 1 2.55 0.87 0.043 53. LP ( 2)Cl 8 / 57. RY*( 3)Al 1 0.51 0.83 0.019 53. LP ( 2)Cl 8 /117. BD*( 1)Al 1 -Br 3 3.30 0.34 0.031 53. LP ( 2)Cl 8 /118. BD*( 1)Al 1 -Br 4 3.30 0.34 0.031 53. LP ( 2)Cl 8 /119. BD*( 1)Al 1 -Cl 7 6.26 0.45 0.047 54. LP ( 3)Cl 8 / 56. RY*( 2)Al 1 1.92 0.84 0.036 54. LP ( 3)Cl 8 / 58. RY*( 4)Al 1 2.02 0.79 0.036 54. LP ( 3)Cl 8 /117. BD*( 1)Al 1 -Br 3 6.71 0.34 0.044 54. LP ( 3)Cl 8 /118. BD*( 1)Al 1 -Br 4 6.71 0.34 0.044 117. BD*( 1)Al 1 -Br 3 / 56. RY*( 2)Al 1 0.87 0.50 0.066 117. BD*( 1)Al 1 -Br 3 / 73. RY*( 1)Br 3 0.89 8.36 0.295 117. BD*( 1)Al 1 -Br 3 / 76. RY*( 4)Br 3 0.72 11.30 0.310 117. BD*( 1)Al 1 -Br 3 /119. BD*( 1)Al 1 -Cl 7 1.88 0.10 0.038 117. BD*( 1)Al 1 -Br 3 /120. BD*( 1)Al 1 -Cl 8 1.88 0.10 0.038 118. BD*( 1)Al 1 -Br 4 / 56. RY*( 2)Al 1 0.87 0.50 0.066 118. BD*( 1)Al 1 -Br 4 / 77. RY*( 1)Br 4 0.89 8.36 0.295 118. BD*( 1)Al 1 -Br 4 / 80. RY*( 4)Br 4 0.72 11.30 0.310 118. BD*( 1)Al 1 -Br 4 /119. BD*( 1)Al 1 -Cl 7 1.88 0.10 0.038 118. BD*( 1)Al 1 -Br 4 /120. BD*( 1)Al 1 -Cl 8 1.88 0.10 0.038 121. BD*( 1)Al 2 -Br 3 / 65. RY*( 2)Al 2 0.87 0.50 0.066 121. BD*( 1)Al 2 -Br 3 / 73. RY*( 1)Br 3 0.89 8.36 0.295 121. BD*( 1)Al 2 -Br 3 / 76. RY*( 4)Br 3 0.72 11.30 0.310 121. BD*( 1)Al 2 -Br 3 /123. BD*( 1)Al 2 -Cl 5 1.88 0.10 0.038 121. BD*( 1)Al 2 -Br 3 /124. BD*( 1)Al 2 -Cl 6 1.88 0.10 0.038 122. BD*( 1)Al 2 -Br 4 / 65. RY*( 2)Al 2 0.87 0.50 0.066 122. BD*( 1)Al 2 -Br 4 / 77. RY*( 1)Br 4 0.89 8.36 0.295 122. BD*( 1)Al 2 -Br 4 / 80. RY*( 4)Br 4 0.72 11.30 0.310 122. BD*( 1)Al 2 -Br 4 /123. BD*( 1)Al 2 -Cl 5 1.88 0.10 0.038 122. BD*( 1)Al 2 -Br 4 /124. BD*( 1)Al 2 -Cl 6 1.88 0.10 0.038 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Br 3 1.96180 -0.53353 118(g),122(v),119(g),120(g) 121(g),68(v),123(v),124(v) 2. BD ( 1)Al 1 -Br 4 1.96180 -0.53353 117(g),121(v),119(g),120(g) 122(g),68(v),123(v),124(v) 3. BD ( 1)Al 1 -Cl 7 1.97621 -0.73019 117(g),118(g),57(g),120(g) 4. BD ( 1)Al 1 -Cl 8 1.97621 -0.73019 117(g),118(g),57(g),119(g) 5. BD ( 1)Al 2 -Br 3 1.96180 -0.53353 122(g),118(v),123(g),124(g) 117(g),59(v),120(v),119(v) 6. BD ( 1)Al 2 -Br 4 1.96180 -0.53353 121(g),117(v),123(g),124(g) 118(g),59(v),120(v),119(v) 7. BD ( 1)Al 2 -Cl 5 1.97621 -0.73020 121(g),122(g),66(g),124(g) 8. BD ( 1)Al 2 -Cl 6 1.97621 -0.73019 121(g),122(g),66(g),123(g) 9. CR ( 1)Al 1 2.00000 -55.58454 10. CR ( 2)Al 1 1.99962 -4.78867 121(v),122(v) 11. CR ( 3)Al 1 1.99994 -2.79874 12. CR ( 4)Al 1 1.99997 -2.79516 13. CR ( 5)Al 1 1.99993 -2.80048 14. CR ( 1)Al 2 2.00000 -55.58454 15. CR ( 2)Al 2 1.99962 -4.78867 117(v),118(v) 16. CR ( 3)Al 2 1.99994 -2.79874 17. CR ( 4)Al 2 1.99997 -2.79516 18. CR ( 5)Al 2 1.99993 -2.80048 19. CR ( 1)Cl 5 2.00000 -100.78224 20. CR ( 2)Cl 5 1.99977 -9.87112 66(v),64(v),69(v) 21. CR ( 3)Cl 5 1.99997 -7.22321 22. CR ( 4)Cl 5 1.99995 -7.22538 23. CR ( 5)Cl 5 1.99999 -7.22227 24. CR ( 1)Cl 6 2.00000 -100.78223 25. CR ( 2)Cl 6 1.99977 -9.87112 66(v),64(v),69(v) 26. CR ( 3)Cl 6 1.99997 -7.22320 27. CR ( 4)Cl 6 1.99995 -7.22538 28. CR ( 5)Cl 6 1.99999 -7.22227 29. CR ( 1)Cl 7 2.00000 -100.78223 30. CR ( 2)Cl 7 1.99977 -9.87112 57(v),55(v),60(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 -100.78224 35. CR ( 2)Cl 8 1.99977 -9.87112 57(v),55(v),60(v) 36. CR ( 3)Cl 8 1.99997 -7.22320 37. CR ( 4)Cl 8 1.99995 -7.22538 38. CR ( 5)Cl 8 1.99999 -7.22227 39. LP ( 1)Br 3 1.97896 -0.60055 56(v),65(v),76(g),73(g) 40. LP ( 2)Br 3 1.94913 -0.35542 119(v),124(v),120(v),123(v) 41. LP ( 1)Br 4 1.97896 -0.60055 56(v),65(v),80(g),77(g) 42. LP ( 2)Br 4 1.94913 -0.35543 119(v),124(v),120(v),123(v) 43. LP ( 1)Cl 5 1.98279 -0.89002 66(v),124(v),69(v),64(v) 68(v) 44. LP ( 2)Cl 5 1.93050 -0.34251 124(v),122(v),121(v),64(v) 66(v) 45. LP ( 3)Cl 5 1.92402 -0.34271 121(v),122(v),67(v),65(v) 46. LP ( 1)Cl 6 1.98279 -0.89002 66(v),123(v),69(v),64(v) 68(v) 47. LP ( 2)Cl 6 1.93050 -0.34251 123(v),121(v),122(v),64(v) 66(v) 48. LP ( 3)Cl 6 1.92402 -0.34271 121(v),122(v),67(v),65(v) 49. LP ( 1)Cl 7 1.98279 -0.89002 57(v),120(v),60(v),55(v) 59(v) 50. LP ( 2)Cl 7 1.93050 -0.34251 120(v),118(v),117(v),55(v) 57(v) 51. LP ( 3)Cl 7 1.92402 -0.34271 117(v),118(v),58(v),56(v) 52. LP ( 1)Cl 8 1.98279 -0.89002 57(v),119(v),60(v),55(v) 59(v) 53. LP ( 2)Cl 8 1.93050 -0.34251 119(v),117(v),118(v),55(v) 57(v) 54. LP ( 3)Cl 8 1.92402 -0.34271 118(v),117(v),58(v),56(v) 55. RY*( 1)Al 1 0.02351 0.52745 56. RY*( 2)Al 1 0.02117 0.49670 57. RY*( 3)Al 1 0.01920 0.48800 58. RY*( 4)Al 1 0.00952 0.45207 59. RY*( 5)Al 1 0.00410 0.31771 60. RY*( 6)Al 1 0.00410 0.26754 61. RY*( 7)Al 1 0.00324 0.21691 62. RY*( 8)Al 1 0.00204 0.34902 63. RY*( 9)Al 1 0.00101 0.22494 64. RY*( 1)Al 2 0.02351 0.52745 65. RY*( 2)Al 2 0.02117 0.49670 66. RY*( 3)Al 2 0.01920 0.48800 67. RY*( 4)Al 2 0.00952 0.45207 68. RY*( 5)Al 2 0.00410 0.31771 69. RY*( 6)Al 2 0.00410 0.26754 70. RY*( 7)Al 2 0.00324 0.21691 71. RY*( 8)Al 2 0.00204 0.34902 72. RY*( 9)Al 2 0.00101 0.22494 73. RY*( 1)Br 3 0.00026 8.36058 74. RY*( 2)Br 3 0.00013 0.54970 75. RY*( 3)Br 3 0.00008 0.65756 76. RY*( 4)Br 3 0.00000 11.30438 77. RY*( 1)Br 4 0.00026 8.36069 78. RY*( 2)Br 4 0.00013 0.54970 79. RY*( 3)Br 4 0.00008 0.65756 80. RY*( 4)Br 4 0.00000 11.30428 81. RY*( 1)Cl 5 0.00044 0.82448 82. RY*( 2)Cl 5 0.00015 0.57985 83. RY*( 3)Cl 5 0.00015 0.56656 84. RY*( 4)Cl 5 0.00012 0.80648 85. RY*( 5)Cl 5 0.00009 0.80396 86. RY*( 6)Cl 5 0.00005 0.66003 87. RY*( 7)Cl 5 0.00001 0.85372 88. RY*( 8)Cl 5 0.00001 0.72481 89. RY*( 9)Cl 5 0.00001 0.83621 90. RY*( 1)Cl 6 0.00044 0.82449 91. RY*( 2)Cl 6 0.00015 0.57992 92. RY*( 3)Cl 6 0.00015 0.56652 93. RY*( 4)Cl 6 0.00012 0.80639 94. RY*( 5)Cl 6 0.00009 0.80400 95. RY*( 6)Cl 6 0.00005 0.66005 96. RY*( 7)Cl 6 0.00001 0.85372 97. RY*( 8)Cl 6 0.00001 0.72480 98. RY*( 9)Cl 6 0.00001 0.83624 99. RY*( 1)Cl 7 0.00044 0.82449 100. RY*( 2)Cl 7 0.00015 0.57991 101. RY*( 3)Cl 7 0.00015 0.56652 102. RY*( 4)Cl 7 0.00012 0.80639 103. RY*( 5)Cl 7 0.00009 0.80400 104. RY*( 6)Cl 7 0.00005 0.66005 105. RY*( 7)Cl 7 0.00001 0.85372 106. RY*( 8)Cl 7 0.00001 0.72480 107. RY*( 9)Cl 7 0.00001 0.83623 108. RY*( 1)Cl 8 0.00044 0.82448 109. RY*( 2)Cl 8 0.00015 0.57986 110. RY*( 3)Cl 8 0.00015 0.56655 111. RY*( 4)Cl 8 0.00012 0.80647 112. RY*( 5)Cl 8 0.00009 0.80397 113. RY*( 6)Cl 8 0.00005 0.66003 114. RY*( 7)Cl 8 0.00001 0.85372 115. RY*( 8)Cl 8 0.00001 0.72481 116. RY*( 9)Cl 8 0.00001 0.83622 117. BD*( 1)Al 1 -Br 3 0.13523 0.00155 121(g),118(g),122(v),119(g) 120(g),73(g),56(g),76(g) 118. BD*( 1)Al 1 -Br 4 0.13523 0.00155 121(v),117(g),122(g),119(g) 120(g),77(g),56(g),80(g) 119. BD*( 1)Al 1 -Cl 7 0.08077 0.10363 120. BD*( 1)Al 1 -Cl 8 0.08077 0.10363 121. BD*( 1)Al 2 -Br 3 0.13523 0.00155 117(g),118(v),122(g),123(g) 124(g),73(g),65(g),76(g) 122. BD*( 1)Al 2 -Br 4 0.13523 0.00156 117(v),121(g),118(g),123(g) 124(g),77(g),65(g),80(g) 123. BD*( 1)Al 2 -Cl 5 0.08077 0.10363 124. BD*( 1)Al 2 -Cl 6 0.08078 0.10363 ------------------------------- Total Lewis 162.95513 ( 99.3629%) Valence non-Lewis 0.86402 ( 0.5268%) Rydberg non-Lewis 0.18084 ( 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 --- -5.1748 -5.0356 -3.1468 0.0027 0.0031 0.0034 Low frequencies --- 14.8260 63.2702 86.0770 Diagonal vibrational polarizability: 102.8319712 75.5308963 47.7506500 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 -- 14.8260 63.2702 86.0765 Red. masses -- 41.0115 34.9689 47.7803 Frc consts -- 0.0053 0.0825 0.2086 IR Inten -- 0.3441 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 0.38 0.00 4 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 5 17 -0.37 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 6 17 0.37 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 7 17 -0.37 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.42 8 17 0.37 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 4 5 6 A A A Frequencies -- 86.8550 107.5753 111.0629 Red. masses -- 36.1705 44.4388 32.7369 Frc consts -- 0.1608 0.3030 0.2379 IR Inten -- 0.0000 4.5739 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.20 0.00 0.00 0.00 0.00 0.14 0.00 -0.37 0.00 2 13 0.20 0.00 0.00 0.00 0.00 0.14 0.00 0.37 0.00 3 35 0.00 0.00 -0.15 0.00 0.00 0.33 0.00 0.00 0.00 4 35 0.00 0.00 0.15 0.00 0.00 0.33 0.00 0.00 0.00 5 17 0.45 0.13 0.00 0.00 0.00 -0.43 -0.39 0.17 0.00 6 17 0.45 -0.13 0.00 0.00 0.00 -0.43 0.39 0.17 0.00 7 17 -0.45 -0.13 0.00 0.00 0.00 -0.43 0.39 -0.17 0.00 8 17 -0.45 0.13 0.00 0.00 0.00 -0.43 -0.39 -0.17 0.00 7 8 9 A A A Frequencies -- 125.6549 134.8732 138.3631 Red. masses -- 40.8814 47.1328 39.3305 Frc consts -- 0.3803 0.5052 0.4436 IR Inten -- 8.1417 0.0000 7.0416 Atom AN X Y Z X Y Z X Y Z 1 13 0.14 0.00 0.00 0.00 0.00 0.30 0.00 -0.34 0.00 2 13 0.14 0.00 0.00 0.00 0.00 -0.30 0.00 -0.34 0.00 3 35 0.27 0.00 0.00 0.39 0.00 0.00 0.00 0.27 0.00 4 35 0.27 0.00 0.00 -0.39 0.00 0.00 0.00 0.27 0.00 5 17 -0.35 -0.28 0.00 0.00 0.00 0.36 0.36 -0.17 0.00 6 17 -0.35 0.28 0.00 0.00 0.00 0.36 -0.36 -0.17 0.00 7 17 -0.35 -0.28 0.00 0.00 0.00 -0.36 0.36 -0.17 0.00 8 17 -0.35 0.28 0.00 0.00 0.00 -0.36 -0.36 -0.17 0.00 10 11 12 A A A Frequencies -- 162.6515 196.8763 240.9895 Red. masses -- 53.6518 30.8913 36.9959 Frc consts -- 0.8363 0.7055 1.2659 IR Inten -- 0.0000 0.0000 99.7790 Atom AN X Y Z X Y Z X Y Z 1 13 0.29 0.00 0.00 0.00 0.00 0.68 0.47 0.00 0.00 2 13 -0.29 0.00 0.00 0.00 0.00 -0.68 0.47 0.00 0.00 3 35 0.00 0.00 0.48 -0.19 0.00 0.00 -0.25 0.00 0.00 4 35 0.00 0.00 -0.48 0.19 0.00 0.00 -0.25 0.00 0.00 5 17 0.15 0.27 0.00 0.00 0.00 0.02 0.10 -0.31 0.00 6 17 0.15 -0.27 0.00 0.00 0.00 0.02 0.10 0.31 0.00 7 17 -0.15 -0.27 0.00 0.00 0.00 -0.02 0.10 -0.31 0.00 8 17 -0.15 0.27 0.00 0.00 0.00 -0.02 0.10 0.31 0.00 13 14 15 A A A Frequencies -- 246.7391 341.2983 467.2327 Red. masses -- 36.5212 30.2302 30.5921 Frc consts -- 1.3100 2.0747 3.9348 IR Inten -- 0.0000 160.6479 346.5465 Atom AN X Y Z X Y Z X Y Z 1 13 -0.45 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 2 13 0.45 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 3 35 0.00 0.00 0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 4 35 0.00 0.00 -0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 5 17 0.11 -0.34 0.00 0.00 0.00 -0.07 -0.17 0.28 0.00 6 17 0.11 0.34 0.00 0.00 0.00 -0.07 -0.17 -0.28 0.00 7 17 -0.11 0.34 0.00 0.00 0.00 -0.07 -0.17 0.28 0.00 8 17 -0.11 -0.34 0.00 0.00 0.00 -0.07 -0.17 -0.28 0.00 16 17 18 A A A Frequencies -- 493.9136 608.1306 616.3444 Red. masses -- 30.0656 29.1543 29.0950 Frc consts -- 4.3214 6.3525 6.5120 IR Inten -- 0.0000 0.0000 331.8044 Atom AN X Y Z X Y Z X Y Z 1 13 0.56 0.00 0.00 0.00 0.60 0.00 0.00 0.61 0.00 2 13 -0.56 0.00 0.00 0.00 -0.60 0.00 0.00 0.61 0.00 3 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 4 35 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 5 17 0.16 -0.26 0.00 -0.12 0.23 0.00 0.12 -0.23 0.00 6 17 0.16 0.26 0.00 0.12 0.23 0.00 -0.12 -0.23 0.00 7 17 -0.16 0.26 0.00 0.12 -0.23 0.00 0.12 -0.23 0.00 8 17 -0.16 -0.26 0.00 -0.12 -0.23 0.00 -0.12 -0.23 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3469.761956033.298596161.85669 X 1.00000 0.00000 0.00000 Y 0.00000 0.00002 1.00000 Z 0.00000 1.00000 -0.00002 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): 0.52013 0.29913 0.29289 Zero-point vibrational energy 25377.2 (Joules/Mol) 6.06529 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.33 91.03 123.84 124.96 154.78 (Kelvin) 159.79 180.79 194.05 199.07 234.02 283.26 346.73 355.00 491.05 672.24 710.63 874.96 886.78 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= -0.034846 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= -2352.441154 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.135 36.951 122.736 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 46.047 Vibration 1 0.593 1.986 7.229 Vibration 2 0.597 1.972 4.353 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 2.826 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 0.825 1.323 0.745 Vibration 16 0.850 1.264 0.674 Vibration 17 0.967 1.015 0.436 Vibration 18 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.106637D+17 16.027907 36.905620 Total V=0 0.297708D+21 20.473791 47.142646 Vib (Bot) 0.101184D+02 1.005110 2.314351 Vib (Bot) 1 0.139741D+02 1.145325 2.637208 Vib (Bot) 2 0.326255D+01 0.513557 1.182509 Vib (Bot) 3 0.239023D+01 0.378440 0.871390 Vib (Bot) 4 0.236850D+01 0.374473 0.862255 Vib (Bot) 5 0.190486D+01 0.279864 0.644410 Vib (Bot) 6 0.184369D+01 0.265687 0.611768 Vib (Bot) 7 0.162416D+01 0.210629 0.484992 Vib (Bot) 8 0.150965D+01 0.178878 0.411881 Vib (Bot) 9 0.147023D+01 0.167384 0.385416 Vib (Bot) 10 0.124192D+01 0.094092 0.216656 Vib (Bot) 11 0.101400D+01 0.006036 0.013899 Vib (Bot) 12 0.813281D+00 -0.089759 -0.206678 Vib (Bot) 13 0.792220D+00 -0.101154 -0.232916 Vib (Bot) 14 0.543608D+00 -0.264714 -0.609527 Vib (Bot) 15 0.361847D+00 -0.441475 -1.016533 Vib (Bot) 16 0.334550D+00 -0.475539 -1.094969 Vib (Bot) 17 0.243484D+00 -0.613530 -1.412706 Vib (Bot) 18 0.238186D+00 -0.623084 -1.434704 Vib (V=0) 0.282484D+06 5.450994 12.551377 Vib (V=0) 1 0.144831D+02 1.160861 2.672981 Vib (V=0) 2 0.380064D+01 0.579857 1.335170 Vib (V=0) 3 0.294197D+01 0.468638 1.079078 Vib (V=0) 4 0.292070D+01 0.465486 1.071822 Vib (V=0) 5 0.246939D+01 0.392590 0.903972 Vib (V=0) 6 0.241028D+01 0.382068 0.879744 Vib (V=0) 7 0.219938D+01 0.342301 0.788177 Vib (V=0) 8 0.209030D+01 0.320209 0.737308 Vib (V=0) 9 0.205292D+01 0.312372 0.719264 Vib (V=0) 10 0.183879D+01 0.264532 0.609107 Vib (V=0) 11 0.163057D+01 0.212339 0.488929 Vib (V=0) 12 0.145469D+01 0.162769 0.374791 Vib (V=0) 13 0.143681D+01 0.157399 0.362425 Vib (V=0) 14 0.123859D+01 0.092926 0.213971 Vib (V=0) 15 0.111720D+01 0.048130 0.110824 Vib (V=0) 16 0.110160D+01 0.042024 0.096765 Vib (V=0) 17 0.105613D+01 0.023719 0.054614 Vib (V=0) 18 0.105383D+01 0.022772 0.052435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.406565D+07 6.609129 15.218083 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000002390 -0.000000582 -0.000000308 2 13 0.000002302 0.000000139 -0.000000361 3 35 0.000000031 0.000000451 0.000005996 4 35 0.000000088 0.000000461 -0.000005355 5 17 -0.000000211 -0.000001452 -0.000000045 6 17 -0.000000571 0.000001111 0.000000058 7 17 0.000000378 0.000001204 -0.000000031 8 17 0.000000373 -0.000001334 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005996 RMS 0.000001869 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 0.02861 0.03288 0.04715 Eigenvalues --- 0.06383 0.09878 0.11509 0.15672 0.25831 Eigenvalues --- 0.28454 0.41375 0.42352 Angle between quadratic step and forces= 83.52 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000057 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.27572 0.00000 0.00000 0.00002 0.00002 3.27574 Y1 0.00009 0.00000 0.00000 0.00008 0.00002 0.00011 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -3.27572 0.00000 0.00000 -0.00002 -0.00002 -3.27574 Y2 0.00009 0.00000 0.00000 0.00010 0.00004 0.00013 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -0.00037 0.00000 0.00000 0.00061 0.00055 0.00018 Z3 -3.37622 0.00001 0.00000 0.00007 0.00007 -3.37616 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -0.00049 0.00000 0.00000 0.00061 0.00055 0.00006 Z4 3.37622 -0.00001 0.00000 -0.00006 -0.00006 3.37616 X5 -5.20158 0.00000 0.00000 0.00057 0.00057 -5.20101 Y5 -3.45551 0.00000 0.00000 -0.00024 -0.00030 -3.45581 Z5 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 X6 -5.20038 0.00000 0.00000 -0.00060 -0.00060 -5.20098 Y6 3.45636 0.00000 0.00000 -0.00022 -0.00028 3.45608 Z6 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 X7 5.20042 0.00000 0.00000 0.00058 0.00058 5.20100 Y7 3.45634 0.00000 0.00000 -0.00023 -0.00029 3.45605 Z7 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 X8 5.20154 0.00000 0.00000 -0.00055 -0.00055 5.20098 Y8 -3.45554 0.00000 0.00000 -0.00025 -0.00031 -3.45584 Z8 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000604 0.001800 YES RMS Displacement 0.000310 0.001200 YES Predicted change in Energy=-7.887064D-10 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 11:18:02 2018.