Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10046813/Gau-28084.inp" -scrdir="/home/scan-user-1/run/10046813/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 28085. 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 3-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1659476.cx1/rwf --------------------------------------------------------------------- # freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=read --------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------- isomer c freq ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.50379 -0.60931 -0.00007 Al -1.50376 0.60934 -0.00014 Br 3.29178 0.79684 0.00006 Br -3.2918 -0.79677 0.00013 Cl 1.74778 -2.68886 -0.00004 Cl -1.74765 2.68893 -0.00015 Cl -0.00012 -0.00026 -1.62739 Cl 0. 0.00002 1.62736 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 1.503792 -0.609314 -0.000070 2 13 0 -1.503760 0.609341 -0.000142 3 35 0 3.291781 0.796843 0.000058 4 35 0 -3.291800 -0.796767 0.000127 5 17 0 1.747780 -2.688862 -0.000035 6 17 0 -1.747648 2.688933 -0.000150 7 17 0 -0.000117 -0.000264 -1.627393 8 17 0 -0.000001 0.000016 1.627359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245072 0.000000 3 Br 2.274683 4.799205 0.000000 4 Br 4.799254 2.274693 6.773709 0.000000 5 Cl 2.093812 4.631485 3.812359 5.383065 0.000000 6 Cl 4.631446 2.093844 5.382922 3.812415 6.413945 7 Cl 2.298013 2.297935 3.757735 3.757448 3.596109 8 Cl 2.298087 2.298114 3.757509 3.757484 3.596278 6 7 8 6 Cl 0.000000 7 Cl 3.596327 0.000000 8 Cl 3.596294 3.254752 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 -1.503792 -0.609314 0.000070 2 13 0 1.503760 0.609341 0.000142 3 35 0 -3.291781 0.796843 -0.000058 4 35 0 3.291800 -0.796767 -0.000127 5 17 0 -1.747780 -2.688862 0.000035 6 17 0 1.747648 2.688933 0.000150 7 17 0 0.000117 -0.000264 1.627393 8 17 0 0.000001 0.000016 -1.627359 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237546 0.2264162 0.1891487 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 823.9661670649 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= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.61D-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) = -2352.41629859 A.U. after 12 cycles NFock= 12 Conv=0.48D-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= 702 LenP2D= 4231. 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=31161987. 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= 9.62D+01 3.20D+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= 9.31D+00 8.52D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.78D-01 1.13D-01. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 4.10D-03 1.18D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 6.29D-06 5.22D-04. 22 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 9.38D-09 2.31D-05. 7 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 9.96D-12 6.60D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.10D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 152 with 27 vectors. Isotropic polarizability for W= 0.000000 104.83 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 -- -101.59187-101.59184-101.53722-101.53721 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52760 -9.52753 -9.47098 -9.47096 Alpha occ. eigenvalues -- -7.28557 -7.28554 -7.28470 -7.28467 -7.28126 Alpha occ. eigenvalues -- -7.28122 -7.23060 -7.23060 -7.22594 -7.22593 Alpha occ. eigenvalues -- -7.22572 -7.22572 -4.25132 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80452 -2.80448 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91070 -0.88780 -0.83727 -0.83553 -0.78030 Alpha occ. eigenvalues -- -0.77929 -0.51124 -0.50850 -0.46396 -0.43353 Alpha occ. eigenvalues -- -0.42998 -0.41241 -0.40893 -0.40144 -0.38859 Alpha occ. eigenvalues -- -0.37179 -0.35663 -0.35271 -0.34931 -0.34824 Alpha occ. eigenvalues -- -0.32583 -0.32052 -0.32036 -0.31844 Alpha virt. eigenvalues -- -0.06385 -0.04769 -0.03206 0.01408 0.01969 Alpha virt. eigenvalues -- 0.02806 0.03033 0.05056 0.08428 0.11543 Alpha virt. eigenvalues -- 0.13242 0.14618 0.15180 0.16955 0.18323 Alpha virt. 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0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4S -0.00001 0.00000 -0.00001 0.00000 -0.00002 117 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 119 4PZ 0.00000 0.00000 0.00000 0.00000 0.00004 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 2PX 2.10520 92 2PY 0.00000 2.12148 93 2PZ 0.00000 0.00000 2.10842 94 3S 0.00000 0.00000 0.00000 1.16555 95 3PX -0.09891 0.00000 0.00000 0.00000 0.93353 96 3PY 0.00000 -0.11297 0.00000 0.00000 0.00000 97 3PZ 0.00000 0.00000 -0.10158 0.00000 0.00000 98 4S 0.00000 0.00000 0.00000 0.41753 0.00000 99 4PX -0.01327 0.00000 0.00000 0.00000 0.25366 100 4PY 0.00000 -0.01610 0.00000 0.00000 0.00000 101 4PZ 0.00000 0.00000 -0.01319 0.00000 0.00000 102 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 103 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 104 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 107 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 116 4S 0.00000 0.00000 0.00002 0.00016 0.00000 117 4PX 0.00000 0.00000 0.00000 0.00000 -0.00018 118 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4PZ 0.00000 0.00000 0.00017 -0.00105 0.00000 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3PY 1.04304 97 3PZ 0.00000 0.95001 98 4S 0.00000 0.00000 0.24639 99 4PX 0.00000 0.00000 0.00000 0.18463 100 4PY 0.32714 0.00000 0.00000 0.00000 0.26738 101 4PZ 0.00000 0.26298 0.00000 0.00000 0.00000 102 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 103 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 104 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 107 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00002 0.00000 0.00000 112 3S 0.00000 -0.00005 0.00016 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 -0.00018 0.00000 114 3PY -0.00001 0.00000 0.00000 0.00000 -0.00038 115 3PZ 0.00000 -0.00054 -0.00152 0.00000 0.00000 116 4S 0.00000 -0.00152 0.00113 0.00000 0.00000 117 4PX 0.00000 0.00000 0.00000 -0.00049 0.00000 118 4PY -0.00038 0.00000 0.00000 0.00000 -0.00190 119 4PZ 0.00000 -0.00831 -0.00369 0.00000 0.00000 120 5D 0 0.00000 0.00001 -0.00004 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00001 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00001 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4PZ 0.19122 102 5D 0 0.00000 0.00160 103 5D+1 0.00000 0.00000 0.00265 104 5D-1 0.00000 0.00000 0.00000 0.00131 105 5D+2 0.00000 0.00000 0.00000 0.00000 0.00033 106 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 107 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00004 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00017 0.00000 0.00000 0.00000 0.00000 112 3S -0.00105 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ -0.00831 0.00001 0.00000 0.00000 0.00000 116 4S -0.00369 -0.00004 0.00000 0.00000 0.00000 117 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 118 4PY 0.00000 0.00000 0.00000 0.00001 0.00000 119 4PZ -0.01875 0.00010 0.00000 0.00000 0.00000 120 5D 0 0.00010 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 5D-2 0.00030 107 8 Cl 1S 0.00000 2.16354 108 2S 0.00000 -0.16760 2.40803 109 2PX 0.00000 0.00000 0.00000 2.10520 110 2PY 0.00000 0.00000 0.00000 0.00000 2.12148 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00105 -0.16631 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 -0.09891 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 -0.11296 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4S 0.00000 0.00285 -0.08083 0.00000 0.00000 117 4PX 0.00000 0.00000 0.00000 -0.01327 0.00000 118 4PY 0.00000 0.00000 0.00000 0.00000 -0.01610 119 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2PZ 2.10841 112 3S 0.00000 1.16554 113 3PX 0.00000 0.00000 0.93353 114 3PY 0.00000 0.00000 0.00000 1.04303 115 3PZ -0.10158 0.00000 0.00000 0.00000 0.94998 116 4S 0.00000 0.41755 0.00000 0.00000 0.00000 117 4PX 0.00000 0.00000 0.25369 0.00000 0.00000 118 4PY 0.00000 0.00000 0.00000 0.32714 0.00000 119 4PZ -0.01319 0.00000 0.00000 0.00000 0.26299 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4S 0.24640 117 4PX 0.00000 0.18467 118 4PY 0.00000 0.00000 0.26740 119 4PZ 0.00000 0.00000 0.00000 0.19125 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00160 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 5D+1 0.00265 122 5D-1 0.00000 0.00131 123 5D+2 0.00000 0.00000 0.00033 124 5D-2 0.00000 0.00000 0.00000 0.00030 Gross orbital populations: 1 1 1 Al 1S 1.99969 2 2S 1.99530 3 2PX 1.98734 4 2PY 1.98828 5 2PZ 1.98714 6 3S 0.83724 7 3PX 0.44321 8 3PY 0.50335 9 3PZ 0.33157 10 4S -0.06850 11 4PX 0.07099 12 4PY 0.02796 13 4PZ 0.06872 14 5D 0 0.04078 15 5D+1 0.07163 16 5D-1 0.05285 17 5D+2 0.08305 18 5D-2 0.08668 19 2 Al 1S 1.99969 20 2S 1.99530 21 2PX 1.98734 22 2PY 1.98828 23 2PZ 1.98714 24 3S 0.83724 25 3PX 0.44321 26 3PY 0.50335 27 3PZ 0.33157 28 4S -0.06850 29 4PX 0.07099 30 4PY 0.02797 31 4PZ 0.06872 32 5D 0 0.04078 33 5D+1 0.07162 34 5D-1 0.05285 35 5D+2 0.08305 36 5D-2 0.08668 37 3 Br 1S 0.48107 38 2S 1.47918 39 3PX 0.87997 40 3PY 0.92125 41 3PZ 0.96788 42 4PX 0.71453 43 4PY 0.78832 44 4PZ 0.91757 45 4 Br 1S 0.48107 46 2S 1.47918 47 3PX 0.87998 48 3PY 0.92125 49 3PZ 0.96788 50 4PX 0.71453 51 4PY 0.78833 52 4PZ 0.91758 53 5 Cl 1S 1.99965 54 2S 1.99704 55 2PX 1.99156 56 2PY 1.98994 57 2PZ 1.99163 58 3S 1.40945 59 3PX 1.26790 60 3PY 1.11647 61 3PZ 1.25880 62 4S 0.52492 63 4PX 0.61305 64 4PY 0.37704 65 4PZ 0.63514 66 5D 0 0.00176 67 5D+1 0.00008 68 5D-1 0.00207 69 5D+2 0.00513 70 5D-2 0.00236 71 6 Cl 1S 1.99965 72 2S 1.99704 73 2PX 1.99156 74 2PY 1.98994 75 2PZ 1.99163 76 3S 1.40945 77 3PX 1.26789 78 3PY 1.11646 79 3PZ 1.25881 80 4S 0.52493 81 4PX 0.61306 82 4PY 0.37705 83 4PZ 0.63514 84 5D 0 0.00176 85 5D+1 0.00008 86 5D-1 0.00207 87 5D+2 0.00513 88 5D-2 0.00236 89 7 Cl 1S 1.99964 90 2S 1.99720 91 2PX 1.99029 92 2PY 1.99166 93 2PZ 1.99077 94 3S 1.41454 95 3PX 1.18682 96 3PY 1.28866 97 3PZ 1.20443 98 4S 0.52855 99 4PX 0.47475 100 4PY 0.59794 101 4PZ 0.47985 102 5D 0 0.00322 103 5D+1 0.00641 104 5D-1 0.00242 105 5D+2 0.00090 106 5D-2 0.00082 107 8 Cl 1S 1.99964 108 2S 1.99720 109 2PX 1.99029 110 2PY 1.99166 111 2PZ 1.99077 112 3S 1.41454 113 3PX 1.18683 114 3PY 1.28864 115 3PZ 1.20440 116 4S 0.52858 117 4PX 0.47480 118 4PY 0.59797 119 4PZ 0.47989 120 5D 0 0.00321 121 5D+1 0.00641 122 5D-1 0.00242 123 5D+2 0.00090 124 5D-2 0.00082 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291069 -0.044016 0.448352 -0.001668 0.419843 -0.004649 2 Al -0.044016 11.291065 -0.001668 0.448352 -0.004649 0.419828 3 Br 0.448352 -0.001668 6.756438 -0.000003 -0.017328 0.000001 4 Br -0.001668 0.448352 -0.000003 6.756470 0.000001 -0.017327 5 Cl 0.419843 -0.004649 -0.017328 0.000001 16.823159 -0.000003 6 Cl -0.004649 0.419828 0.000001 -0.017327 -0.000003 16.823178 7 Cl 0.199177 0.199206 -0.018002 -0.018015 -0.018513 -0.018504 8 Cl 0.199179 0.199164 -0.018013 -0.018014 -0.018507 -0.018507 7 8 1 Al 0.199177 0.199179 2 Al 0.199206 0.199164 3 Br -0.018002 -0.018013 4 Br -0.018015 -0.018014 5 Cl -0.018513 -0.018507 6 Cl -0.018504 -0.018507 7 Cl 16.883539 -0.050025 8 Cl -0.050025 16.883696 Mulliken charges: 1 1 Al 0.492713 2 Al 0.492718 3 Br -0.149777 4 Br -0.149796 5 Cl -0.184003 6 Cl -0.184019 7 Cl -0.158863 8 Cl -0.158972 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492713 2 Al 0.492718 3 Br -0.149777 4 Br -0.149796 5 Cl -0.184003 6 Cl -0.184019 7 Cl -0.158863 8 Cl -0.158972 APT charges: 1 1 Al 1.822542 2 Al 1.822539 3 Br -0.519515 4 Br -0.519527 5 Cl -0.580737 6 Cl -0.580738 7 Cl -0.722269 8 Cl -0.722294 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822542 2 Al 1.822539 3 Br -0.519515 4 Br -0.519527 5 Cl -0.580737 6 Cl -0.580738 7 Cl -0.722269 8 Cl -0.722294 Electronic spatial extent (au): = 2636.8456 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0001 Z= 0.0012 Tot= 0.0012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9678 YY= -114.5757 ZZ= -102.9032 XY= -0.3448 XZ= 0.0003 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4855 YY= -3.0935 ZZ= 8.5791 XY= -0.3448 XZ= 0.0003 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0042 YYY= 0.0010 ZZZ= -0.0029 XYY= 0.0002 XXY= 0.0020 XXZ= -0.0007 XZZ= 0.0000 YZZ= 0.0001 YYZ= -0.0035 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.5621 YYYY= -1434.2027 ZZZZ= -521.3991 XXXY= -194.1647 XXXZ= -0.0056 YYYX= -216.2057 YYYZ= -0.0002 ZZZX= -0.0067 ZZZY= -0.0004 XXYY= -743.5045 XXZZ= -568.9250 YYZZ= -325.7819 XXYZ= -0.0001 YYXZ= -0.0044 ZZXY= -54.2112 N-N= 8.239661670649D+02 E-N=-7.231359430481D+03 KE= 2.329924474254D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.591870 137.058324 2 O -101.591836 137.060160 3 O -101.537216 137.060095 4 O -101.537209 137.060992 5 O -56.163478 79.221815 6 O -56.163460 79.224132 7 O -9.527596 21.698275 8 O -9.527532 21.704893 9 O -9.470982 21.704217 10 O -9.470963 21.706695 11 O -7.285573 20.530708 12 O -7.285539 20.532058 13 O -7.284696 20.538375 14 O -7.284665 20.539014 15 O -7.281261 20.543257 16 O -7.281218 20.546964 17 O -7.230601 20.535316 18 O -7.230598 20.535465 19 O -7.225937 20.546453 20 O -7.225934 20.546804 21 O -7.225724 20.544118 22 O -7.225715 20.545547 23 O -4.251318 10.834699 24 O -4.251302 10.838059 25 O -2.805305 9.814130 26 O -2.805303 9.814073 27 O -2.804518 9.805536 28 O -2.804485 9.805799 29 O -2.802806 9.804095 30 O -2.802795 9.805576 31 O -0.910700 2.878644 32 O -0.887801 3.150162 33 O -0.837273 3.022758 34 O -0.835534 3.070291 35 O -0.780300 0.524470 36 O -0.779290 0.532359 37 O -0.511244 1.854272 38 O -0.508499 2.054063 39 O -0.463959 2.082303 40 O -0.433533 1.941525 41 O -0.429975 1.976015 42 O -0.412405 2.468823 43 O -0.408928 2.056575 44 O -0.401441 2.255181 45 O -0.388588 1.284331 46 O -0.371786 1.568267 47 O -0.356634 2.125300 48 O -0.352713 1.983213 49 O -0.349315 2.056041 50 O -0.348240 2.295457 51 O -0.325832 0.731558 52 O -0.320523 0.794580 53 O -0.320356 0.850185 54 O -0.318444 0.900221 55 V -0.063851 1.935191 56 V -0.047691 2.318771 57 V -0.032057 1.323853 58 V 0.014080 1.011456 59 V 0.019687 1.488782 60 V 0.028064 1.484391 61 V 0.030327 1.265443 62 V 0.050559 1.090649 63 V 0.084279 1.049439 64 V 0.115429 1.120782 65 V 0.132424 1.262551 66 V 0.146182 1.227172 67 V 0.151801 1.472799 68 V 0.169551 1.452324 69 V 0.183232 1.454939 70 V 0.196175 0.995011 71 V 0.278996 1.479761 72 V 0.329424 1.757988 73 V 0.330159 2.238524 74 V 0.332460 1.668585 75 V 0.336732 1.487569 76 V 0.351934 1.518982 77 V 0.372605 1.272144 78 V 0.374215 1.341034 79 V 0.378290 2.008399 80 V 0.412333 2.010712 81 V 0.433773 1.719445 82 V 0.441349 1.611842 83 V 0.474256 2.240957 84 V 0.478719 2.155850 85 V 0.493671 2.501181 86 V 0.525253 1.691521 87 V 0.532698 2.207851 88 V 0.533124 2.741607 89 V 0.535820 1.856718 90 V 0.543432 2.414132 91 V 0.551988 2.534064 92 V 0.553782 2.902078 93 V 0.588531 1.639704 94 V 0.617914 2.013582 95 V 0.619424 2.106357 96 V 0.634727 3.024952 97 V 0.639552 2.274731 98 V 0.645694 2.180352 99 V 0.646765 1.888648 100 V 0.670424 3.287485 101 V 0.688803 2.780687 102 V 0.743137 2.605859 103 V 0.798314 2.667801 104 V 0.805398 2.650482 105 V 0.818491 2.694519 106 V 0.844567 2.686031 107 V 0.846833 2.637943 108 V 0.848049 2.657027 109 V 0.854999 2.642676 110 V 0.856542 2.640608 111 V 0.867362 2.667468 112 V 0.898133 2.660232 113 V 0.950954 2.669296 114 V 0.954670 2.688940 115 V 0.968933 2.734277 116 V 0.979914 2.694618 117 V 1.051591 3.076325 118 V 1.065674 3.292072 119 V 1.092010 2.864083 120 V 1.144667 2.931287 121 V 1.255219 3.174394 122 V 1.258440 3.168041 123 V 19.297948 4.376328 124 V 19.410049 4.380321 Total kinetic energy from orbitals= 2.329924474254D+03 Exact polarizability: 124.297 -7.240 112.035 0.000 0.000 78.173 Approx polarizability: 156.610 -19.614 158.294 0.000 -0.001 111.068 ******************************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: isomer c freq 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 -55.60919 2 Al 1 S Cor( 2S) 1.99944 -4.77042 3 Al 1 S Val( 3S) 0.63385 -0.22835 4 Al 1 S Ryd( 4S) 0.00112 0.18504 5 Al 1 px Cor( 2p) 1.99993 -2.80154 6 Al 1 px Val( 3p) 0.33536 -0.02359 7 Al 1 px Ryd( 4p) 0.00697 0.20401 8 Al 1 py Cor( 2p) 1.99995 -2.79921 9 Al 1 py Val( 3p) 0.34202 -0.02038 10 Al 1 py Ryd( 4p) 0.00827 0.20708 11 Al 1 pz Cor( 2p) 1.99992 -2.80336 12 Al 1 pz Val( 3p) 0.29872 -0.06806 13 Al 1 pz Ryd( 4p) 0.00416 0.14224 14 Al 1 dxy Ryd( 3d) 0.01550 0.48054 15 Al 1 dxz Ryd( 3d) 0.01047 0.48622 16 Al 1 dyz Ryd( 3d) 0.00894 0.42105 17 Al 1 dx2y2 Ryd( 3d) 0.01400 0.49905 18 Al 1 dz2 Ryd( 3d) 0.00509 0.46663 19 Al 2 S Cor( 1S) 2.00000 -55.60919 20 Al 2 S Cor( 2S) 1.99944 -4.77042 21 Al 2 S Val( 3S) 0.63385 -0.22835 22 Al 2 S Ryd( 4S) 0.00112 0.18504 23 Al 2 px Cor( 2p) 1.99993 -2.80154 24 Al 2 px Val( 3p) 0.33536 -0.02359 25 Al 2 px Ryd( 4p) 0.00697 0.20401 26 Al 2 py Cor( 2p) 1.99995 -2.79920 27 Al 2 py Val( 3p) 0.34202 -0.02038 28 Al 2 py Ryd( 4p) 0.00827 0.20708 29 Al 2 pz Cor( 2p) 1.99992 -2.80336 30 Al 2 pz Val( 3p) 0.29871 -0.06805 31 Al 2 pz Ryd( 4p) 0.00416 0.14224 32 Al 2 dxy Ryd( 3d) 0.01550 0.48054 33 Al 2 dxz Ryd( 3d) 0.01047 0.48621 34 Al 2 dyz Ryd( 3d) 0.00894 0.42107 35 Al 2 dx2y2 Ryd( 3d) 0.01399 0.49904 36 Al 2 dz2 Ryd( 3d) 0.00509 0.46662 37 Br 3 S Val( 4S) 1.89091 -0.71012 38 Br 3 S Ryd( 5S) 0.00002 19.04895 39 Br 3 px Val( 4p) 1.75791 -0.32306 40 Br 3 px Ryd( 5p) 0.00065 0.60300 41 Br 3 py Val( 4p) 1.82766 -0.31835 42 Br 3 py Ryd( 5p) 0.00057 0.57335 43 Br 3 pz Val( 4p) 1.91943 -0.31195 44 Br 3 pz Ryd( 5p) 0.00023 0.55460 45 Br 4 S Val( 4S) 1.89091 -0.71011 46 Br 4 S Ryd( 5S) 0.00002 19.04902 47 Br 4 px Val( 4p) 1.75792 -0.32305 48 Br 4 px Ryd( 5p) 0.00065 0.60300 49 Br 4 py Val( 4p) 1.82766 -0.31835 50 Br 4 py Ryd( 5p) 0.00057 0.57336 51 Br 4 pz Val( 4p) 1.91944 -0.31194 52 Br 4 pz Ryd( 5p) 0.00023 0.55460 53 Cl 5 S Cor( 1S) 2.00000 -100.87468 54 Cl 5 S Cor( 2S) 1.99977 -9.78041 55 Cl 5 S Val( 3S) 1.88588 -1.09761 56 Cl 5 S Ryd( 4S) 0.00018 0.68559 57 Cl 5 px Cor( 2p) 1.99998 -7.22190 58 Cl 5 px Val( 3p) 1.92719 -0.34162 59 Cl 5 px Ryd( 4p) 0.00030 0.56031 60 Cl 5 py Cor( 2p) 1.99994 -7.22621 61 Cl 5 py Val( 3p) 1.74401 -0.37618 62 Cl 5 py Ryd( 4p) 0.00127 0.48546 63 Cl 5 pz Cor( 2p) 1.99999 -7.22206 64 Cl 5 pz Val( 3p) 1.92295 -0.34330 65 Cl 5 pz Ryd( 4p) 0.00035 0.50878 66 Cl 5 dxy Ryd( 3d) 0.00141 0.89584 67 Cl 5 dxz Ryd( 3d) 0.00003 0.85193 68 Cl 5 dyz Ryd( 3d) 0.00127 0.88600 69 Cl 5 dx2y2 Ryd( 3d) 0.00248 1.00804 70 Cl 5 dz2 Ryd( 3d) 0.00084 0.90601 71 Cl 6 S Cor( 1S) 2.00000 -100.87467 72 Cl 6 S Cor( 2S) 1.99977 -9.78044 73 Cl 6 S Val( 3S) 1.88588 -1.09760 74 Cl 6 S Ryd( 4S) 0.00018 0.68558 75 Cl 6 px Cor( 2p) 1.99998 -7.22190 76 Cl 6 px Val( 3p) 1.92719 -0.34162 77 Cl 6 px Ryd( 4p) 0.00030 0.56030 78 Cl 6 py Cor( 2p) 1.99994 -7.22621 79 Cl 6 py Val( 3p) 1.74399 -0.37617 80 Cl 6 py Ryd( 4p) 0.00127 0.48547 81 Cl 6 pz Cor( 2p) 1.99999 -7.22207 82 Cl 6 pz Val( 3p) 1.92295 -0.34330 83 Cl 6 pz Ryd( 4p) 0.00035 0.50879 84 Cl 6 dxy Ryd( 3d) 0.00141 0.89583 85 Cl 6 dxz Ryd( 3d) 0.00003 0.85192 86 Cl 6 dyz Ryd( 3d) 0.00127 0.88599 87 Cl 6 dx2y2 Ryd( 3d) 0.00248 1.00803 88 Cl 6 dz2 Ryd( 3d) 0.00084 0.90601 89 Cl 7 S Cor( 1S) 2.00000 -100.72246 90 Cl 7 S Cor( 2S) 1.99979 -10.05676 91 Cl 7 S Val( 3S) 1.86627 -1.13337 92 Cl 7 S Ryd( 4S) 0.00065 0.70254 93 Cl 7 px Cor( 2p) 1.99994 -7.28009 94 Cl 7 px Val( 3p) 1.78951 -0.41281 95 Cl 7 px Ryd( 4p) 0.00015 0.62425 96 Cl 7 py Cor( 2p) 1.99998 -7.27722 97 Cl 7 py Val( 3p) 1.92630 -0.39965 98 Cl 7 py Ryd( 4p) 0.00013 0.52808 99 Cl 7 pz Cor( 2p) 1.99997 -7.27994 100 Cl 7 pz Val( 3p) 1.84075 -0.42398 101 Cl 7 pz Ryd( 4p) 0.00024 0.52236 102 Cl 7 dxy Ryd( 3d) 0.00036 0.83424 103 Cl 7 dxz Ryd( 3d) 0.00316 0.93979 104 Cl 7 dyz Ryd( 3d) 0.00151 0.83023 105 Cl 7 dx2y2 Ryd( 3d) 0.00040 0.83585 106 Cl 7 dz2 Ryd( 3d) 0.00193 0.83364 107 Cl 8 S Cor( 1S) 2.00000 -100.72244 108 Cl 8 S Cor( 2S) 1.99979 -10.05674 109 Cl 8 S Val( 3S) 1.86630 -1.13333 110 Cl 8 S Ryd( 4S) 0.00066 0.70254 111 Cl 8 px Cor( 2p) 1.99994 -7.28006 112 Cl 8 px Val( 3p) 1.78953 -0.41277 113 Cl 8 px Ryd( 4p) 0.00015 0.62426 114 Cl 8 py Cor( 2p) 1.99998 -7.27719 115 Cl 8 py Val( 3p) 1.92631 -0.39962 116 Cl 8 py Ryd( 4p) 0.00013 0.52809 117 Cl 8 pz Cor( 2p) 1.99997 -7.27991 118 Cl 8 pz Val( 3p) 1.84073 -0.42394 119 Cl 8 pz Ryd( 4p) 0.00024 0.52239 120 Cl 8 dxy Ryd( 3d) 0.00036 0.83425 121 Cl 8 dxz Ryd( 3d) 0.00316 0.93977 122 Cl 8 dyz Ryd( 3d) 0.00151 0.83025 123 Cl 8 dx2y2 Ryd( 3d) 0.00040 0.83586 124 Cl 8 dz2 Ryd( 3d) 0.00193 0.83366 [ 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 1.31630 9.99923 1.60995 0.07452 11.68370 Al 2 1.31630 9.99923 1.60995 0.07451 11.68370 Br 3 -0.39738 28.00000 7.39591 0.00147 35.39738 Br 4 -0.39740 28.00000 7.39592 0.00147 35.39740 Cl 5 -0.48784 9.99968 7.48002 0.00814 17.48784 Cl 6 -0.48784 9.99968 7.48002 0.00814 17.48784 Cl 7 -0.43106 9.99969 7.42283 0.00854 17.43106 Cl 8 -0.43109 9.99969 7.42287 0.00854 17.43109 ======================================================================= * Total * 0.00000 115.99721 47.81746 0.18533 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99721 ( 99.9953% of 60) Valence 47.81746 ( 99.6197% of 48) Natural Minimal Basis 163.81467 ( 99.8870% of 164) Natural Rydberg Basis 0.18533 ( 0.1130% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Br 3 [core]4S( 1.89)4p( 5.51) Br 4 [core]4S( 1.89)4p( 5.51) 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( 1.87)3p( 5.56)3d( 0.01) Cl 8 [core]3S( 1.87)3p( 5.56)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) 1.90 162.96694 1.03306 30 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 56.00000 Core 59.99719 ( 99.995% of 60) Valence Lewis 46.96975 ( 97.854% of 48) ================== ============================ Total Lewis 162.96694 ( 99.370% of 164) ----------------------------------------------------- Valence non-Lewis 0.84702 ( 0.516% of 164) Rydberg non-Lewis 0.18604 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.03306 ( 0.630% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96927) BD ( 1)Al 1 -Br 3 ( 21.10%) 0.4594*Al 1 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5444 -0.0001 -0.0001 -0.6689 -0.0475 0.0000 0.4766 0.0365 0.0000 0.0000 0.0000 -0.1428 0.0000 0.0000 0.0234 -0.0674 ( 78.90%) 0.8882*Br 3 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7005 0.0182 -0.5405 -0.0170 0.0001 0.0000 2. (1.97671) BD ( 1)Al 1 -Cl 5 ( 17.32%) 0.4162*Al 1 s( 29.95%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5471 -0.0127 0.0000 -0.1359 -0.0057 0.0000 -0.8081 -0.0506 0.0000 0.0000 0.0000 0.0235 0.0000 0.0000 -0.1444 -0.0702 ( 82.68%) 0.9093*Cl 5 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 0.1029 0.0000 0.0000 0.8349 -0.0254 0.0000 0.0000 0.0000 0.0095 0.0000 0.0000 -0.0363 -0.0212 3. (1.96823) BD ( 1)Al 1 -Cl 7 ( 12.06%) 0.3473*Al 1 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0128 0.0002 -0.4960 -0.0153 0.0001 -0.2066 -0.0046 -0.0002 -0.6894 -0.0462 -0.0619 -0.1381 -0.0590 -0.0618 -0.0447 ( 87.94%) 0.9378*Cl 7 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4770 -0.0078 0.0000 0.6569 0.0005 0.0000 0.2599 0.0002 0.0000 0.5215 -0.0048 -0.0070 -0.0288 -0.0115 -0.0075 -0.0175 4. (1.96823) BD ( 1)Al 1 -Cl 8 ( 12.06%) 0.3473*Al 1 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 -0.0002 0.4960 0.0153 -0.0001 0.2066 0.0046 -0.0002 -0.6894 -0.0462 0.0619 -0.1381 -0.0590 0.0618 0.0447 ( 87.94%) 0.9378*Cl 8 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4770 0.0078 0.0000 -0.6568 -0.0005 0.0000 -0.2601 -0.0002 0.0000 0.5215 -0.0048 0.0070 -0.0288 -0.0115 0.0075 0.0175 5. (1.96927) BD ( 1)Al 2 -Br 4 ( 21.10%) 0.4594*Al 2 s( 29.64%)p 2.29( 67.82%)d 0.09( 2.55%) 0.0000 0.0001 -0.5444 0.0001 -0.0001 -0.6689 -0.0475 0.0000 0.4766 0.0365 0.0000 0.0001 0.0000 0.1428 0.0000 0.0000 -0.0234 0.0674 ( 78.90%) 0.8882*Br 4 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.7005 0.0182 -0.5405 -0.0170 -0.0001 0.0000 6. (1.97671) BD ( 1)Al 2 -Cl 6 ( 17.32%) 0.4162*Al 2 s( 29.95%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0127 0.0000 -0.1358 -0.0057 0.0000 -0.8081 -0.0506 0.0000 0.0000 0.0000 -0.0234 0.0000 0.0000 0.1444 0.0702 ( 82.68%) 0.9093*Cl 6 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 0.1029 0.0000 0.0000 0.8349 -0.0254 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 0.0363 0.0212 7. (1.96823) BD ( 1)Al 2 -Cl 7 ( 12.06%) 0.3473*Al 2 s( 20.14%)p 3.80( 76.63%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0128 -0.0002 0.4959 0.0153 -0.0001 0.2067 0.0046 -0.0002 -0.6894 -0.0462 -0.0620 0.1381 0.0591 -0.0618 -0.0447 ( 87.94%) 0.9378*Cl 7 s( 22.77%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 -0.6568 -0.0005 0.0000 -0.2602 -0.0002 0.0000 0.5215 -0.0048 -0.0070 0.0288 0.0115 -0.0075 -0.0175 8. (1.96823) BD ( 1)Al 2 -Cl 8 ( 12.06%) 0.3472*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0002 -0.4960 -0.0153 0.0001 -0.2066 -0.0046 -0.0002 -0.6894 -0.0462 0.0619 0.1381 0.0590 0.0618 0.0447 ( 87.94%) 0.9378*Cl 8 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4770 0.0078 0.0000 0.6568 0.0005 0.0000 0.2601 0.0002 0.0000 0.5215 -0.0048 0.0070 0.0288 0.0115 0.0075 0.0175 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. (1.99943) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0009 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0001 11. (1.99993) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99995) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99991) 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. (1.99943) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0001 16. (1.99993) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 -1.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99995) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99991) 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 0.0000 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. (1.99998) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 22. (1.99994) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 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 0.0000 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. (1.99998) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 27. (1.99994) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 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. (1.99979) CR ( 2)Cl 7 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99994) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 32. (1.99998) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99997) CR ( 5)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 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. (1.99979) CR ( 2)Cl 8 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99994) CR ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 37. (1.99998) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99997) CR ( 5)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 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. (1.97997) LP ( 1)Br 3 s( 78.30%)p 0.28( 21.70%) 0.8849 -0.0005 -0.3539 -0.0014 0.3029 0.0012 0.0000 0.0000 40. (1.92814) LP ( 2)Br 3 s( 0.04%)p99.99( 99.96%) 0.0209 0.0003 -0.6194 0.0055 -0.7847 0.0068 0.0004 0.0000 41. (1.91962) LP ( 3)Br 3 s( 0.00%)p 1.00(100.00%) -0.0001 0.0000 0.0002 0.0000 0.0004 0.0000 1.0000 -0.0099 42. (1.97997) LP ( 1)Br 4 s( 78.30%)p 0.28( 21.70%) 0.8849 -0.0005 0.3540 0.0014 -0.3029 -0.0012 0.0000 0.0000 43. (1.92814) LP ( 2)Br 4 s( 0.04%)p99.99( 99.96%) 0.0208 0.0003 0.6194 -0.0055 0.7848 -0.0068 -0.0002 0.0000 44. (1.91963) LP ( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 1.0000 -0.0099 45. (1.98350) LP ( 1)Cl 5 s( 70.99%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0000 -0.0556 0.0003 -0.0002 -0.5356 0.0083 0.0000 0.0000 0.0000 -0.0027 0.0000 0.0000 0.0109 0.0066 46. (1.93151) LP ( 2)Cl 5 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0087 -0.0007 0.0000 -0.9928 -0.0109 0.0000 0.1168 0.0012 0.0000 -0.0005 0.0000 -0.0239 0.0000 0.0000 -0.0067 0.0004 47. (1.92442) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 0.0031 0.0248 0.0000 0.0000 48. (1.98350) LP ( 1)Cl 6 s( 70.99%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0000 0.0556 -0.0003 0.0002 0.5355 -0.0083 0.0000 0.0000 0.0000 -0.0027 0.0000 0.0000 0.0109 0.0066 49. (1.93151) LP ( 2)Cl 6 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0087 -0.0007 0.0000 0.9928 0.0109 0.0000 -0.1167 -0.0012 0.0000 -0.0001 0.0000 -0.0239 0.0000 0.0000 -0.0067 0.0004 50. (1.92442) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 -0.0031 -0.0248 0.0000 0.0000 51. (1.98241) LP ( 1)Cl 7 s( 54.48%)p 0.84( 45.49%)d 0.00( 0.03%) 0.0000 -0.0002 0.7380 -0.0089 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.6745 -0.0037 0.0003 0.0000 0.0000 0.0003 -0.0171 52. (1.95286) LP ( 2)Cl 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.3681 -0.0020 -0.0001 0.9295 0.0054 0.0000 0.0002 0.0000 0.0000 0.0084 -0.0215 0.0000 0.0000 53. (1.98241) LP ( 1)Cl 8 s( 54.49%)p 0.83( 45.48%)d 0.00( 0.03%) 0.0000 -0.0002 0.7381 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.6744 0.0037 0.0003 0.0000 0.0000 0.0003 -0.0171 54. (1.95287) LP ( 2)Cl 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.3681 -0.0020 -0.0001 0.9295 0.0054 0.0000 0.0000 0.0000 0.0000 -0.0084 0.0215 0.0000 0.0000 55. (0.02590) RY*( 1)Al 1 s( 0.14%)p99.99( 20.39%)d99.99( 79.47%) 0.0000 0.0000 0.0299 0.0217 0.0000 -0.1870 0.3878 0.0000 -0.0679 0.1182 0.0000 0.0000 0.0001 0.6208 0.0002 0.0000 0.5703 0.2899 56. (0.02303) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.86%)d 4.03( 80.14%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 -0.0002 0.0000 -0.0001 0.0002 0.0000 -0.2209 0.3871 -0.0004 0.8177 0.3644 0.0003 0.0000 57. (0.02014) RY*( 3)Al 1 s( 0.03%)p99.99( 36.65%)d99.99( 63.32%) 0.0000 0.0000 -0.0014 0.0162 0.0000 -0.0590 0.2091 0.0000 0.1649 -0.5405 0.0000 -0.0001 0.0002 0.5299 0.0004 0.0002 -0.5930 -0.0282 58. (0.00828) RY*( 4)Al 1 s( 0.00%)p 1.00( 1.20%)d82.64( 98.80%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.1093 0.0000 -0.3609 0.9262 0.0001 0.0000 59. (0.00520) RY*( 5)Al 1 s( 1.92%)p33.85( 64.83%)d17.36( 33.26%) 0.0000 0.0000 0.0071 0.1382 0.0000 0.0193 0.5860 0.0000 -0.0347 -0.5507 0.0000 0.0000 0.0001 -0.5201 -0.0001 -0.0001 0.2317 0.0917 60. (0.00311) RY*( 6)Al 1 s( 4.59%)p10.42( 47.83%)d10.37( 47.58%) 0.0000 0.0000 0.0173 0.2136 0.0000 -0.0078 0.4361 0.0000 0.0148 0.5365 0.0000 0.0000 -0.0001 -0.1551 0.0001 0.0001 -0.4852 0.4652 61. (0.00206) RY*( 7)Al 1 s( 0.00%)p 1.00( 83.45%)d 0.20( 16.55%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0003 0.0000 0.0240 0.9132 0.0001 -0.4038 -0.0495 0.0000 -0.0004 62. (0.00187) RY*( 8)Al 1 s( 8.18%)p 3.05( 24.94%)d 8.17( 66.88%) 0.0000 0.0000 -0.0222 0.2852 0.0000 0.0506 0.4036 0.0000 0.0240 0.2887 0.0000 0.0000 -0.0005 0.0817 0.0003 0.0000 0.0004 -0.8137 63. (0.00068) RY*( 9)Al 1 s( 85.27%)p 0.14( 12.35%)d 0.03( 2.37%) 0.0000 0.0000 -0.0038 0.9234 0.0000 -0.0271 -0.3265 0.0000 -0.0237 -0.1249 0.0000 0.0000 -0.0001 0.0632 0.0001 0.0000 0.0707 0.1215 64. (0.02590) RY*( 1)Al 2 s( 0.14%)p99.99( 20.39%)d99.99( 79.47%) 0.0000 0.0000 0.0299 0.0217 0.0000 0.1870 -0.3878 0.0000 0.0679 -0.1182 0.0000 -0.0001 0.0002 0.6209 -0.0004 -0.0003 0.5702 0.2900 65. (0.02303) RY*( 2)Al 2 s( 0.00%)p 1.00( 19.87%)d 4.03( 80.13%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.2209 -0.3871 0.0002 0.8176 0.3645 0.0004 0.0002 66. (0.02014) RY*( 3)Al 2 s( 0.03%)p99.99( 36.65%)d99.99( 63.32%) 0.0000 0.0000 -0.0014 0.0162 0.0000 0.0590 -0.2092 0.0000 -0.1649 0.5405 0.0000 0.0000 0.0000 0.5298 0.0002 0.0000 -0.5931 -0.0282 67. (0.00828) RY*( 4)Al 2 s( 0.00%)p 1.00( 1.20%)d82.67( 98.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.1093 0.0001 -0.3610 0.9261 0.0000 0.0001 68. (0.00520) RY*( 5)Al 2 s( 1.92%)p33.81( 64.83%)d17.34( 33.25%) 0.0000 0.0000 0.0071 0.1383 0.0000 -0.0193 -0.5860 0.0000 0.0347 0.5508 0.0000 0.0000 0.0001 -0.5200 -0.0001 0.0000 0.2319 0.0916 69. (0.00311) RY*( 6)Al 2 s( 4.59%)p10.43( 47.82%)d10.38( 47.60%) 0.0000 0.0000 0.0173 0.2134 0.0000 0.0078 -0.4362 0.0000 -0.0148 -0.5363 0.0000 0.0000 0.0003 -0.1553 0.0001 0.0000 -0.4852 0.4653 70. (0.00206) RY*( 7)Al 2 s( 0.00%)p 1.00( 83.45%)d 0.20( 16.55%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 0.9132 0.0001 0.4038 0.0496 0.0001 -0.0005 71. (0.00187) RY*( 8)Al 2 s( 8.18%)p 3.05( 24.95%)d 8.17( 66.87%) 0.0000 0.0000 -0.0222 0.2852 0.0000 -0.0506 -0.4036 0.0000 -0.0240 -0.2888 0.0000 0.0000 -0.0004 0.0816 -0.0002 0.0001 0.0003 -0.8136 72. (0.00068) RY*( 9)Al 2 s( 85.28%)p 0.14( 12.35%)d 0.03( 2.38%) 0.0000 0.0000 -0.0038 0.9234 0.0000 0.0271 0.3265 0.0000 0.0237 0.1248 0.0000 0.0000 0.0000 0.0633 0.0000 -0.0001 0.0706 0.1215 73. (0.00007) RY*( 1)Br 3 s( 13.25%)p 6.54( 86.75%) 74. (0.00005) RY*( 2)Br 3 s( 2.70%)p35.99( 97.30%) 75. (0.00004) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 76. (0.00001) RY*( 4)Br 3 s( 84.05%)p 0.19( 15.95%) 77. (0.00007) RY*( 1)Br 4 s( 13.27%)p 6.54( 86.73%) 78. (0.00005) RY*( 2)Br 4 s( 2.71%)p35.95( 97.29%) 79. (0.00004) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 80. (0.00001) RY*( 4)Br 4 s( 84.04%)p 0.19( 15.96%) 81. (0.00027) RY*( 1)Cl 5 s( 60.64%)p 0.15( 9.10%)d 0.50( 30.26%) 0.0000 0.0000 0.0013 0.7787 0.0000 -0.0149 0.2047 0.0000 0.0079 0.2209 0.0000 0.0000 -0.0001 0.5341 0.0000 0.0000 0.0732 0.1097 82. (0.00015) RY*( 2)Cl 5 s( 7.93%)p 2.80( 22.25%)d 8.80( 69.82%) 0.0000 0.0000 -0.0082 0.2816 0.0000 0.0050 0.4672 0.0000 -0.0292 -0.0576 0.0000 0.0000 -0.0002 -0.4033 0.0000 0.0001 -0.6347 -0.3643 83. (0.00011) RY*( 3)Cl 5 s( 0.00%)p 1.00( 46.07%)d 1.17( 53.93%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0105 -0.6787 0.0000 0.0719 0.7308 0.0001 0.0001 84. (0.00012) RY*( 4)Cl 5 s( 1.16%)p50.92( 59.28%)d33.99( 39.56%) 0.0000 0.0000 0.0100 0.1074 0.0000 0.0171 0.0056 0.0000 0.0356 0.7689 0.0000 0.0000 0.0001 -0.5511 0.0000 0.0001 0.1996 0.2281 85. (0.00007) RY*( 5)Cl 5 s( 0.00%)p 1.00( 50.12%)d 1.00( 49.88%) 86. (0.00004) RY*( 6)Cl 5 s( 7.18%)p10.01( 71.89%)d 2.91( 20.92%) 87. (0.00001) RY*( 7)Cl 5 s( 21.09%)p 1.33( 28.03%)d 2.41( 50.88%) 88. (0.00001) RY*( 8)Cl 5 s( 0.00%)p 1.00( 3.87%)d24.83( 96.13%) 89. (0.00000) RY*( 9)Cl 5 s( 2.01%)p 4.82( 9.70%)d43.85( 88.29%) 90. (0.00027) RY*( 1)Cl 6 s( 60.63%)p 0.15( 9.11%)d 0.50( 30.27%) 0.0000 0.0000 0.0013 0.7786 0.0000 0.0149 -0.2047 0.0000 -0.0079 -0.2211 0.0000 0.0000 0.0000 0.5341 0.0000 0.0000 0.0733 0.1097 91. (0.00015) RY*( 2)Cl 6 s( 7.93%)p 2.80( 22.25%)d 8.80( 69.81%) 0.0000 0.0000 -0.0082 0.2815 0.0000 -0.0050 -0.4673 0.0000 0.0292 0.0575 0.0000 0.0000 -0.0002 -0.4032 0.0000 -0.0001 -0.6347 -0.3644 92. (0.00011) RY*( 3)Cl 6 s( 0.00%)p 1.00( 46.08%)d 1.17( 53.92%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6788 -0.0001 0.0719 0.7308 -0.0002 -0.0001 93. (0.00012) RY*( 4)Cl 6 s( 1.16%)p50.98( 59.27%)d34.03( 39.57%) 0.0000 0.0000 0.0100 0.1074 0.0000 -0.0171 -0.0056 0.0000 -0.0356 -0.7688 0.0000 0.0000 0.0001 -0.5512 0.0000 0.0000 0.1996 0.2281 94. (0.00007) RY*( 5)Cl 6 s( 0.00%)p 1.00( 50.11%)d 1.00( 49.89%) 95. (0.00004) RY*( 6)Cl 6 s( 7.19%)p10.00( 71.89%)d 2.91( 20.91%) 96. (0.00001) RY*( 7)Cl 6 s( 21.09%)p 1.33( 28.03%)d 2.41( 50.88%) 97. (0.00001) RY*( 8)Cl 6 s( 0.00%)p 1.00( 3.87%)d24.86( 96.13%) 98. (0.00000) RY*( 9)Cl 6 s( 2.01%)p 4.81( 9.69%)d43.84( 88.29%) 99. (0.00040) RY*( 1)Cl 7 s( 0.35%)p25.91( 9.01%)d99.99( 90.64%) 0.0000 0.0000 -0.0006 0.0590 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.2995 0.2240 -0.0001 0.0002 0.4022 -0.8333 100. (0.00035) RY*( 2)Cl 7 s( 67.50%)p 0.22( 14.68%)d 0.26( 17.81%) 0.0000 0.0000 0.0005 0.8216 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0105 -0.3830 0.2275 0.0002 0.0000 -0.3437 0.0908 101. (0.00026) RY*( 3)Cl 7 s( 10.76%)p 0.32( 3.45%)d 7.97( 85.79%) 0.0000 0.0000 0.0003 0.3280 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0073 -0.1856 -0.7217 -0.0001 0.0001 0.5568 0.1644 102. (0.00026) RY*( 4)Cl 7 s( 0.00%)p 1.00( 9.50%)d 9.53( 90.50%) 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0393 0.2777 0.0000 -0.0148 0.1271 0.0000 0.0000 0.0000 0.0001 -0.8995 -0.3098 -0.0001 0.0001 103. (0.00018) RY*( 5)Cl 7 s( 0.00%)p 1.00( 47.43%)d 1.11( 52.57%) 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0132 -0.6241 0.0000 0.0125 -0.2907 0.0000 0.0000 0.0003 0.0005 -0.4335 0.5812 0.0001 0.0003 104. (0.00014) RY*( 6)Cl 7 s( 0.00%)p 1.00( 43.65%)d 1.29( 56.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0037 0.5623 0.0000 0.0183 0.3465 0.0000 0.0000 -0.0001 0.0000 -0.0362 0.7498 0.0001 0.0001 105. (0.00014) RY*( 7)Cl 7 s( 12.78%)p 2.90( 37.07%)d 3.93( 50.15%) 0.0000 0.0000 -0.0091 0.3573 0.0000 0.0000 0.0003 0.0000 0.0000 0.0003 0.0000 0.0220 0.6085 0.4474 0.0003 -0.0003 0.5196 0.1771 106. (0.00005) RY*( 8)Cl 7 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 107. (0.00002) RY*( 9)Cl 7 s( 8.60%)p 4.17( 35.90%)d 6.45( 55.50%) 108. (0.00039) RY*( 1)Cl 8 s( 0.35%)p25.53( 9.03%)d99.99( 90.61%) 0.0000 0.0000 -0.0006 0.0595 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 0.2997 0.2240 0.0000 0.0000 0.4021 -0.8332 109. (0.00035) RY*( 2)Cl 8 s( 67.52%)p 0.22( 14.68%)d 0.26( 17.79%) 0.0000 0.0000 0.0005 0.8217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0105 0.3831 0.2270 0.0000 -0.0001 -0.3436 0.0914 110. (0.00026) RY*( 3)Cl 8 s( 10.73%)p 0.32( 3.43%)d 8.00( 85.84%) 0.0000 0.0000 0.0003 0.3276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0073 0.1851 -0.7218 0.0000 -0.0001 0.5570 0.1646 111. (0.00026) RY*( 4)Cl 8 s( 0.00%)p 1.00( 9.53%)d 9.50( 90.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0393 0.2780 0.0000 -0.0148 0.1274 0.0000 0.0000 0.0000 0.0000 0.8993 0.3098 0.0000 0.0000 112. (0.00018) RY*( 5)Cl 8 s( 0.00%)p 1.00( 47.46%)d 1.11( 52.54%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0132 0.6242 0.0000 -0.0124 0.2909 0.0000 0.0000 0.0001 -0.0001 -0.4338 0.5807 -0.0001 0.0000 113. (0.00014) RY*( 6)Cl 8 s( 0.00%)p 1.00( 43.59%)d 1.29( 56.41%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0037 0.5619 0.0000 0.0183 0.3462 0.0000 0.0000 0.0000 0.0000 0.0361 -0.7502 0.0000 0.0000 114. (0.00014) RY*( 7)Cl 8 s( 12.78%)p 2.90( 37.09%)d 3.92( 50.13%) 0.0000 0.0000 -0.0091 0.3573 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0220 -0.6087 0.4475 -0.0001 0.0001 0.5194 0.1769 115. (0.00005) RY*( 8)Cl 8 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 116. (0.00002) RY*( 9)Cl 8 s( 8.61%)p 4.17( 35.88%)d 6.45( 55.52%) 117. (0.07481) BD*( 1)Al 1 -Br 3 ( 78.90%) 0.8882*Al 1 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5444 -0.0001 -0.0001 -0.6689 -0.0475 0.0000 0.4766 0.0365 0.0000 0.0000 0.0000 -0.1428 0.0000 0.0000 0.0234 -0.0674 ( 21.10%) -0.4594*Br 3 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7005 0.0182 -0.5405 -0.0170 0.0001 0.0000 118. (0.07897) BD*( 1)Al 1 -Cl 5 ( 82.68%) 0.9093*Al 1 s( 29.95%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5471 -0.0127 0.0000 -0.1359 -0.0057 0.0000 -0.8081 -0.0506 0.0000 0.0000 0.0000 0.0235 0.0000 0.0000 -0.1444 -0.0702 ( 17.32%) -0.4162*Cl 5 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 0.1029 0.0000 0.0000 0.8349 -0.0254 0.0000 0.0000 0.0000 0.0095 0.0000 0.0000 -0.0363 -0.0212 119. (0.13487) BD*( 1)Al 1 -Cl 7 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0128 0.0002 -0.4960 -0.0153 0.0001 -0.2066 -0.0046 -0.0002 -0.6894 -0.0462 -0.0619 -0.1381 -0.0590 -0.0618 -0.0447 ( 12.06%) -0.3473*Cl 7 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4770 -0.0078 0.0000 0.6569 0.0005 0.0000 0.2599 0.0002 0.0000 0.5215 -0.0048 -0.0070 -0.0288 -0.0115 -0.0075 -0.0175 120. (0.13487) BD*( 1)Al 1 -Cl 8 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 -0.0002 0.4960 0.0153 -0.0001 0.2066 0.0046 -0.0002 -0.6894 -0.0462 0.0619 -0.1381 -0.0590 0.0618 0.0447 ( 12.06%) -0.3473*Cl 8 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4770 0.0078 0.0000 -0.6568 -0.0005 0.0000 -0.2601 -0.0002 0.0000 0.5215 -0.0048 0.0070 -0.0288 -0.0115 0.0075 0.0175 121. (0.07481) BD*( 1)Al 2 -Br 4 ( 78.90%) 0.8882*Al 2 s( 29.64%)p 2.29( 67.82%)d 0.09( 2.55%) 0.0000 0.0001 -0.5444 0.0001 -0.0001 -0.6689 -0.0475 0.0000 0.4766 0.0365 0.0000 0.0001 0.0000 0.1428 0.0000 0.0000 -0.0234 0.0674 ( 21.10%) -0.4594*Br 4 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.7005 0.0182 -0.5405 -0.0170 -0.0001 0.0000 122. (0.07897) BD*( 1)Al 2 -Cl 6 ( 82.68%) 0.9093*Al 2 s( 29.95%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0127 0.0000 -0.1358 -0.0057 0.0000 -0.8081 -0.0506 0.0000 0.0000 0.0000 -0.0234 0.0000 0.0000 0.1444 0.0702 ( 17.32%) -0.4162*Cl 6 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 0.1029 0.0000 0.0000 0.8349 -0.0254 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 0.0363 0.0212 123. (0.13485) BD*( 1)Al 2 -Cl 7 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.80( 76.63%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0128 -0.0002 0.4959 0.0153 -0.0001 0.2067 0.0046 -0.0002 -0.6894 -0.0462 -0.0620 0.1381 0.0591 -0.0618 -0.0447 ( 12.06%) -0.3473*Cl 7 s( 22.77%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 -0.6568 -0.0005 0.0000 -0.2602 -0.0002 0.0000 0.5215 -0.0048 -0.0070 0.0288 0.0115 -0.0075 -0.0175 124. (0.13487) BD*( 1)Al 2 -Cl 8 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0002 -0.4960 -0.0153 0.0001 -0.2066 -0.0046 -0.0002 -0.6894 -0.0462 0.0619 0.1381 0.0590 0.0618 0.0447 ( 12.06%) -0.3472*Cl 8 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4770 0.0078 0.0000 0.6568 0.0005 0.0000 0.2601 0.0002 0.0000 0.5215 -0.0048 0.0070 0.0288 0.0115 0.0075 0.0175 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 90.0 141.8 90.0 144.4 2.6 -- -- -- 2. BD ( 1)Al 1 -Cl 5 90.0 263.3 90.0 260.6 2.7 -- -- -- 3. BD ( 1)Al 1 -Cl 7 44.9 22.0 36.9 22.4 8.0 126.2 201.6 8.9 4. BD ( 1)Al 1 -Cl 8 135.1 22.1 143.1 22.4 8.0 53.8 201.6 8.9 5. BD ( 1)Al 2 -Br 4 90.0 321.8 90.0 324.4 2.6 -- -- -- 6. BD ( 1)Al 2 -Cl 6 90.0 83.3 90.0 80.6 2.7 -- -- -- 7. BD ( 1)Al 2 -Cl 7 44.9 202.1 36.9 202.5 8.0 126.2 21.6 8.9 8. BD ( 1)Al 2 -Cl 8 135.1 202.1 143.1 202.4 8.0 53.8 21.6 8.9 40. LP ( 2)Br 3 -- -- 90.0 231.7 -- -- -- -- 41. LP ( 3)Br 3 -- -- 0.0 0.0 -- -- -- -- 43. LP ( 2)Br 4 -- -- 90.0 51.7 -- -- -- -- 44. LP ( 3)Br 4 -- -- 0.0 0.0 -- -- -- -- 45. LP ( 1)Cl 5 -- -- 90.0 264.0 -- -- -- -- 46. LP ( 2)Cl 5 -- -- 90.0 173.3 -- -- -- -- 47. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 48. LP ( 1)Cl 6 -- -- 90.0 84.0 -- -- -- -- 49. LP ( 2)Cl 6 -- -- 90.0 353.3 -- -- -- -- 50. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 51. LP ( 1)Cl 7 -- -- 0.0 0.0 -- -- -- -- 52. LP ( 2)Cl 7 -- -- 90.0 111.6 -- -- -- -- 53. LP ( 1)Cl 8 -- -- 180.0 0.0 -- -- -- -- 54. LP ( 2)Cl 8 -- -- 90.0 111.6 -- -- -- -- 119. BD*( 1)Al 1 -Cl 7 44.9 22.0 36.9 22.4 8.0 126.2 201.6 8.9 120. BD*( 1)Al 1 -Cl 8 135.1 22.1 143.1 22.4 8.0 53.8 201.6 8.9 123. BD*( 1)Al 2 -Cl 7 44.9 202.1 36.9 202.5 8.0 126.2 21.6 8.9 124. BD*( 1)Al 2 -Cl 8 135.1 202.1 143.1 202.4 8.0 53.8 21.6 8.9 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 /118. BD*( 1)Al 1 -Cl 5 1.85 0.66 0.032 1. BD ( 1)Al 1 -Br 3 /119. BD*( 1)Al 1 -Cl 7 2.72 0.58 0.036 1. BD ( 1)Al 1 -Br 3 /120. BD*( 1)Al 1 -Cl 8 2.72 0.58 0.036 2. BD ( 1)Al 1 -Cl 5 / 57. RY*( 3)Al 1 0.90 1.10 0.028 2. BD ( 1)Al 1 -Cl 5 /117. BD*( 1)Al 1 -Br 3 0.92 0.84 0.025 2. BD ( 1)Al 1 -Cl 5 /119. BD*( 1)Al 1 -Cl 7 1.75 0.75 0.033 2. BD ( 1)Al 1 -Cl 5 /120. BD*( 1)Al 1 -Cl 8 1.75 0.75 0.033 3. BD ( 1)Al 1 -Cl 7 / 56. RY*( 2)Al 1 0.54 1.06 0.021 3. BD ( 1)Al 1 -Cl 7 / 70. RY*( 7)Al 2 0.53 0.88 0.019 3. BD ( 1)Al 1 -Cl 7 /117. BD*( 1)Al 1 -Br 3 1.23 0.79 0.028 3. BD ( 1)Al 1 -Cl 7 /118. BD*( 1)Al 1 -Cl 5 1.13 0.78 0.027 3. BD ( 1)Al 1 -Cl 7 /120. BD*( 1)Al 1 -Cl 8 2.86 0.70 0.041 3. BD ( 1)Al 1 -Cl 7 /121. BD*( 1)Al 2 -Br 4 0.81 0.79 0.023 3. BD ( 1)Al 1 -Cl 7 /122. BD*( 1)Al 2 -Cl 6 0.51 0.78 0.018 3. BD ( 1)Al 1 -Cl 7 /123. BD*( 1)Al 2 -Cl 7 0.89 0.70 0.023 3. BD ( 1)Al 1 -Cl 7 /124. BD*( 1)Al 2 -Cl 8 2.33 0.70 0.037 4. BD ( 1)Al 1 -Cl 8 / 56. RY*( 2)Al 1 0.54 1.06 0.021 4. BD ( 1)Al 1 -Cl 8 / 70. RY*( 7)Al 2 0.53 0.88 0.019 4. BD ( 1)Al 1 -Cl 8 /117. BD*( 1)Al 1 -Br 3 1.23 0.79 0.028 4. BD ( 1)Al 1 -Cl 8 /118. BD*( 1)Al 1 -Cl 5 1.13 0.78 0.027 4. BD ( 1)Al 1 -Cl 8 /119. BD*( 1)Al 1 -Cl 7 2.86 0.70 0.041 4. BD ( 1)Al 1 -Cl 8 /121. BD*( 1)Al 2 -Br 4 0.81 0.79 0.023 4. BD ( 1)Al 1 -Cl 8 /122. BD*( 1)Al 2 -Cl 6 0.51 0.78 0.018 4. BD ( 1)Al 1 -Cl 8 /123. BD*( 1)Al 2 -Cl 7 2.33 0.70 0.037 4. BD ( 1)Al 1 -Cl 8 /124. BD*( 1)Al 2 -Cl 8 0.89 0.70 0.023 5. BD ( 1)Al 2 -Br 4 /122. BD*( 1)Al 2 -Cl 6 1.85 0.66 0.032 5. BD ( 1)Al 2 -Br 4 /123. BD*( 1)Al 2 -Cl 7 2.72 0.58 0.036 5. BD ( 1)Al 2 -Br 4 /124. BD*( 1)Al 2 -Cl 8 2.72 0.58 0.036 6. BD ( 1)Al 2 -Cl 6 / 66. RY*( 3)Al 2 0.90 1.10 0.028 6. BD ( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Br 4 0.92 0.84 0.025 6. BD ( 1)Al 2 -Cl 6 /123. BD*( 1)Al 2 -Cl 7 1.75 0.75 0.033 6. BD ( 1)Al 2 -Cl 6 /124. BD*( 1)Al 2 -Cl 8 1.75 0.75 0.033 7. BD ( 1)Al 2 -Cl 7 / 61. RY*( 7)Al 1 0.53 0.88 0.019 7. BD ( 1)Al 2 -Cl 7 / 65. RY*( 2)Al 2 0.54 1.06 0.021 7. BD ( 1)Al 2 -Cl 7 /117. BD*( 1)Al 1 -Br 3 0.81 0.79 0.023 7. BD ( 1)Al 2 -Cl 7 /118. BD*( 1)Al 1 -Cl 5 0.51 0.78 0.018 7. BD ( 1)Al 2 -Cl 7 /119. BD*( 1)Al 1 -Cl 7 0.89 0.70 0.023 7. BD ( 1)Al 2 -Cl 7 /120. BD*( 1)Al 1 -Cl 8 2.33 0.70 0.037 7. BD ( 1)Al 2 -Cl 7 /121. BD*( 1)Al 2 -Br 4 1.23 0.79 0.028 7. BD ( 1)Al 2 -Cl 7 /122. BD*( 1)Al 2 -Cl 6 1.13 0.78 0.027 7. BD ( 1)Al 2 -Cl 7 /124. BD*( 1)Al 2 -Cl 8 2.86 0.70 0.041 8. BD ( 1)Al 2 -Cl 8 / 61. RY*( 7)Al 1 0.53 0.88 0.019 8. BD ( 1)Al 2 -Cl 8 / 65. RY*( 2)Al 2 0.54 1.06 0.021 8. BD ( 1)Al 2 -Cl 8 /117. BD*( 1)Al 1 -Br 3 0.81 0.79 0.023 8. BD ( 1)Al 2 -Cl 8 /118. BD*( 1)Al 1 -Cl 5 0.51 0.78 0.018 8. BD ( 1)Al 2 -Cl 8 /119. BD*( 1)Al 1 -Cl 7 2.33 0.70 0.037 8. BD ( 1)Al 2 -Cl 8 /120. BD*( 1)Al 1 -Cl 8 0.89 0.70 0.023 8. BD ( 1)Al 2 -Cl 8 /121. BD*( 1)Al 2 -Br 4 1.23 0.79 0.028 8. BD ( 1)Al 2 -Cl 8 /122. BD*( 1)Al 2 -Cl 6 1.13 0.78 0.027 8. BD ( 1)Al 2 -Cl 8 /123. BD*( 1)Al 2 -Cl 7 2.86 0.70 0.041 10. CR ( 2)Al 1 /123. BD*( 1)Al 2 -Cl 7 0.94 4.80 0.062 10. CR ( 2)Al 1 /124. BD*( 1)Al 2 -Cl 8 0.94 4.80 0.062 15. CR ( 2)Al 2 /119. BD*( 1)Al 1 -Cl 7 0.94 4.80 0.062 15. CR ( 2)Al 2 /120. BD*( 1)Al 1 -Cl 8 0.94 4.80 0.062 20. CR ( 2)Cl 5 / 55. RY*( 1)Al 1 0.54 10.17 0.066 20. CR ( 2)Cl 5 / 57. RY*( 3)Al 1 2.00 10.16 0.128 20. CR ( 2)Cl 5 / 60. RY*( 6)Al 1 0.66 10.07 0.073 25. CR ( 2)Cl 6 / 64. RY*( 1)Al 2 0.54 10.17 0.066 25. CR ( 2)Cl 6 / 66. RY*( 3)Al 2 2.00 10.16 0.128 25. CR ( 2)Cl 6 / 69. RY*( 6)Al 2 0.66 10.07 0.073 30. CR ( 2)Cl 7 / 55. RY*( 1)Al 1 0.51 10.44 0.065 30. CR ( 2)Cl 7 / 56. RY*( 2)Al 1 0.73 10.45 0.079 30. CR ( 2)Cl 7 / 64. RY*( 1)Al 2 0.51 10.44 0.065 30. CR ( 2)Cl 7 / 65. RY*( 2)Al 2 0.73 10.45 0.079 35. CR ( 2)Cl 8 / 55. RY*( 1)Al 1 0.51 10.44 0.065 35. CR ( 2)Cl 8 / 56. RY*( 2)Al 1 0.73 10.45 0.079 35. CR ( 2)Cl 8 / 64. RY*( 1)Al 2 0.51 10.44 0.065 35. CR ( 2)Cl 8 / 65. RY*( 2)Al 2 0.73 10.45 0.079 39. LP ( 1)Br 3 / 55. RY*( 1)Al 1 0.59 1.01 0.022 39. LP ( 1)Br 3 / 57. RY*( 3)Al 1 1.42 1.00 0.034 39. LP ( 1)Br 3 / 59. RY*( 5)Al 1 1.51 0.97 0.034 39. LP ( 1)Br 3 / 73. RY*( 1)Br 3 0.66 4.32 0.048 39. LP ( 1)Br 3 / 76. RY*( 4)Br 3 0.86 16.35 0.106 39. LP ( 1)Br 3 /118. BD*( 1)Al 1 -Cl 5 0.90 0.73 0.023 40. LP ( 2)Br 3 / 55. RY*( 1)Al 1 1.57 0.70 0.030 40. LP ( 2)Br 3 / 60. RY*( 6)Al 1 0.57 0.59 0.017 40. LP ( 2)Br 3 /118. BD*( 1)Al 1 -Cl 5 6.03 0.42 0.045 40. LP ( 2)Br 3 /119. BD*( 1)Al 1 -Cl 7 2.81 0.34 0.028 40. LP ( 2)Br 3 /120. BD*( 1)Al 1 -Cl 8 2.81 0.34 0.028 41. LP ( 3)Br 3 / 56. RY*( 2)Al 1 0.97 0.70 0.024 41. LP ( 3)Br 3 / 58. RY*( 4)Al 1 1.25 0.71 0.027 41. LP ( 3)Br 3 /119. BD*( 1)Al 1 -Cl 7 5.96 0.34 0.041 41. LP ( 3)Br 3 /120. BD*( 1)Al 1 -Cl 8 5.95 0.34 0.041 42. LP ( 1)Br 4 / 64. RY*( 1)Al 2 0.59 1.01 0.022 42. LP ( 1)Br 4 / 66. RY*( 3)Al 2 1.42 1.00 0.034 42. LP ( 1)Br 4 / 68. RY*( 5)Al 2 1.51 0.97 0.034 42. LP ( 1)Br 4 / 77. RY*( 1)Br 4 0.66 4.32 0.048 42. LP ( 1)Br 4 / 80. RY*( 4)Br 4 0.86 16.35 0.106 42. LP ( 1)Br 4 /122. BD*( 1)Al 2 -Cl 6 0.90 0.73 0.023 43. LP ( 2)Br 4 / 64. RY*( 1)Al 2 1.56 0.70 0.030 43. LP ( 2)Br 4 / 69. RY*( 6)Al 2 0.57 0.59 0.017 43. LP ( 2)Br 4 /122. BD*( 1)Al 2 -Cl 6 6.03 0.42 0.045 43. LP ( 2)Br 4 /123. BD*( 1)Al 2 -Cl 7 2.81 0.34 0.028 43. LP ( 2)Br 4 /124. BD*( 1)Al 2 -Cl 8 2.81 0.34 0.028 44. LP ( 3)Br 4 / 65. RY*( 2)Al 2 0.97 0.70 0.024 44. LP ( 3)Br 4 / 67. RY*( 4)Al 2 1.25 0.71 0.027 44. LP ( 3)Br 4 /123. BD*( 1)Al 2 -Cl 7 5.95 0.34 0.041 44. LP ( 3)Br 4 /124. BD*( 1)Al 2 -Cl 8 5.96 0.34 0.041 45. LP ( 1)Cl 5 / 55. RY*( 1)Al 1 0.60 1.28 0.025 45. LP ( 1)Cl 5 / 57. RY*( 3)Al 1 2.50 1.26 0.050 45. LP ( 1)Cl 5 / 60. RY*( 6)Al 1 0.92 1.17 0.029 45. LP ( 1)Cl 5 /117. BD*( 1)Al 1 -Br 3 1.23 1.00 0.032 46. LP ( 2)Cl 5 / 55. RY*( 1)Al 1 2.50 0.73 0.038 46. LP ( 2)Cl 5 / 57. RY*( 3)Al 1 0.72 0.72 0.020 46. LP ( 2)Cl 5 / 73. RY*( 1)Br 3 0.65 4.03 0.047 46. LP ( 2)Cl 5 / 76. RY*( 4)Br 3 0.82 16.07 0.104 46. LP ( 2)Cl 5 /117. BD*( 1)Al 1 -Br 3 7.37 0.45 0.052 46. LP ( 2)Cl 5 /119. BD*( 1)Al 1 -Cl 7 3.15 0.37 0.031 46. LP ( 2)Cl 5 /120. BD*( 1)Al 1 -Cl 8 3.14 0.37 0.031 47. LP ( 3)Cl 5 / 56. RY*( 2)Al 1 1.30 0.73 0.028 47. LP ( 3)Cl 5 / 58. RY*( 4)Al 1 1.92 0.75 0.034 47. LP ( 3)Cl 5 /119. BD*( 1)Al 1 -Cl 7 6.24 0.37 0.043 47. LP ( 3)Cl 5 /120. BD*( 1)Al 1 -Cl 8 6.25 0.37 0.044 48. LP ( 1)Cl 6 / 64. RY*( 1)Al 2 0.60 1.28 0.025 48. LP ( 1)Cl 6 / 66. RY*( 3)Al 2 2.50 1.26 0.050 48. LP ( 1)Cl 6 / 69. RY*( 6)Al 2 0.92 1.17 0.029 48. LP ( 1)Cl 6 /121. BD*( 1)Al 2 -Br 4 1.23 1.00 0.032 49. LP ( 2)Cl 6 / 64. RY*( 1)Al 2 2.50 0.73 0.038 49. LP ( 2)Cl 6 / 66. RY*( 3)Al 2 0.72 0.72 0.020 49. LP ( 2)Cl 6 / 77. RY*( 1)Br 4 0.65 4.03 0.047 49. LP ( 2)Cl 6 / 80. RY*( 4)Br 4 0.82 16.07 0.104 49. LP ( 2)Cl 6 /121. BD*( 1)Al 2 -Br 4 7.37 0.45 0.052 49. LP ( 2)Cl 6 /123. BD*( 1)Al 2 -Cl 7 3.14 0.37 0.031 49. LP ( 2)Cl 6 /124. BD*( 1)Al 2 -Cl 8 3.14 0.37 0.031 50. LP ( 3)Cl 6 / 65. RY*( 2)Al 2 1.30 0.73 0.028 50. LP ( 3)Cl 6 / 67. RY*( 4)Al 2 1.92 0.75 0.034 50. LP ( 3)Cl 6 /123. BD*( 1)Al 2 -Cl 7 6.24 0.37 0.044 50. LP ( 3)Cl 6 /124. BD*( 1)Al 2 -Cl 8 6.24 0.37 0.044 51. LP ( 1)Cl 7 / 55. RY*( 1)Al 1 0.54 1.19 0.023 51. LP ( 1)Cl 7 / 56. RY*( 2)Al 1 1.00 1.20 0.031 51. LP ( 1)Cl 7 / 64. RY*( 1)Al 2 0.54 1.19 0.023 51. LP ( 1)Cl 7 / 65. RY*( 2)Al 2 1.00 1.20 0.031 52. LP ( 2)Cl 7 /117. BD*( 1)Al 1 -Br 3 3.14 0.51 0.036 52. LP ( 2)Cl 7 /118. BD*( 1)Al 1 -Cl 5 2.94 0.51 0.035 52. LP ( 2)Cl 7 /121. BD*( 1)Al 2 -Br 4 3.14 0.51 0.036 52. LP ( 2)Cl 7 /122. BD*( 1)Al 2 -Cl 6 2.95 0.51 0.035 53. LP ( 1)Cl 8 / 55. RY*( 1)Al 1 0.54 1.19 0.023 53. LP ( 1)Cl 8 / 56. RY*( 2)Al 1 1.01 1.20 0.031 53. LP ( 1)Cl 8 / 64. RY*( 1)Al 2 0.54 1.19 0.023 53. LP ( 1)Cl 8 / 65. RY*( 2)Al 2 1.01 1.20 0.031 54. LP ( 2)Cl 8 /117. BD*( 1)Al 1 -Br 3 3.14 0.51 0.036 54. LP ( 2)Cl 8 /118. BD*( 1)Al 1 -Cl 5 2.94 0.51 0.035 54. LP ( 2)Cl 8 /121. BD*( 1)Al 2 -Br 4 3.14 0.51 0.036 54. LP ( 2)Cl 8 /122. BD*( 1)Al 2 -Cl 6 2.94 0.51 0.035 119. BD*( 1)Al 1 -Cl 7 / 55. RY*( 1)Al 1 1.29 0.36 0.068 119. BD*( 1)Al 1 -Cl 7 / 56. RY*( 2)Al 1 3.19 0.37 0.108 119. BD*( 1)Al 1 -Cl 7 /102. RY*( 4)Cl 7 0.65 1.01 0.088 119. BD*( 1)Al 1 -Cl 7 /117. BD*( 1)Al 1 -Br 3 2.79 0.09 0.043 119. BD*( 1)Al 1 -Cl 7 /118. BD*( 1)Al 1 -Cl 5 1.83 0.08 0.034 120. BD*( 1)Al 1 -Cl 8 / 55. RY*( 1)Al 1 1.28 0.36 0.068 120. BD*( 1)Al 1 -Cl 8 / 56. RY*( 2)Al 1 3.20 0.37 0.108 120. BD*( 1)Al 1 -Cl 8 /111. RY*( 4)Cl 8 0.65 1.01 0.088 120. BD*( 1)Al 1 -Cl 8 /117. BD*( 1)Al 1 -Br 3 2.79 0.09 0.043 120. BD*( 1)Al 1 -Cl 8 /118. BD*( 1)Al 1 -Cl 5 1.83 0.08 0.034 123. BD*( 1)Al 2 -Cl 7 / 64. RY*( 1)Al 2 1.29 0.36 0.068 123. BD*( 1)Al 2 -Cl 7 / 65. RY*( 2)Al 2 3.19 0.36 0.108 123. BD*( 1)Al 2 -Cl 7 /102. RY*( 4)Cl 7 0.65 1.01 0.088 123. BD*( 1)Al 2 -Cl 7 /121. BD*( 1)Al 2 -Br 4 2.79 0.09 0.043 123. BD*( 1)Al 2 -Cl 7 /122. BD*( 1)Al 2 -Cl 6 1.83 0.08 0.034 124. BD*( 1)Al 2 -Cl 8 / 64. RY*( 1)Al 2 1.28 0.36 0.068 124. BD*( 1)Al 2 -Cl 8 / 65. RY*( 2)Al 2 3.20 0.37 0.109 124. BD*( 1)Al 2 -Cl 8 /111. RY*( 4)Cl 8 0.65 1.01 0.088 124. BD*( 1)Al 2 -Cl 8 /121. BD*( 1)Al 2 -Br 4 2.78 0.09 0.043 124. BD*( 1)Al 2 -Cl 8 /122. BD*( 1)Al 2 -Cl 6 1.83 0.08 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Br 3 1.96927 -0.55256 120(g),119(g),118(g) 2. BD ( 1)Al 1 -Cl 5 1.97671 -0.72693 119(g),120(g),117(g),57(g) 3. BD ( 1)Al 1 -Cl 7 1.96823 -0.67356 120(g),124(v),117(g),118(g) 123(g),121(v),56(g),70(v) 122(v) 4. BD ( 1)Al 1 -Cl 8 1.96823 -0.67350 119(g),123(v),117(g),118(g) 124(g),121(v),56(g),70(v) 122(v) 5. BD ( 1)Al 2 -Br 4 1.96927 -0.55255 124(g),123(g),122(g) 6. BD ( 1)Al 2 -Cl 6 1.97671 -0.72691 124(g),123(g),121(g),66(g) 7. BD ( 1)Al 2 -Cl 7 1.96823 -0.67359 124(g),120(v),121(g),122(g) 119(g),117(v),65(g),61(v) 118(v) 8. BD ( 1)Al 2 -Cl 8 1.96823 -0.67349 123(g),119(v),121(g),122(g) 120(g),117(v),65(g),61(v) 118(v) 9. CR ( 1)Al 1 2.00000 -55.60920 10. CR ( 2)Al 1 1.99943 -4.77082 123(v),124(v) 11. CR ( 3)Al 1 1.99993 -2.80155 12. CR ( 4)Al 1 1.99995 -2.79921 13. CR ( 5)Al 1 1.99991 -2.80334 14. CR ( 1)Al 2 2.00000 -55.60920 15. CR ( 2)Al 2 1.99943 -4.77082 119(v),120(v) 16. CR ( 3)Al 2 1.99993 -2.80155 17. CR ( 4)Al 2 1.99995 -2.79920 18. CR ( 5)Al 2 1.99991 -2.80333 19. CR ( 1)Cl 5 2.00000 -100.87471 20. CR ( 2)Cl 5 1.99977 -9.78150 57(v),60(v),55(v) 21. CR ( 3)Cl 5 1.99998 -7.22190 22. CR ( 4)Cl 5 1.99994 -7.22618 23. CR ( 5)Cl 5 1.99999 -7.22206 24. CR ( 1)Cl 6 2.00000 -100.87470 25. CR ( 2)Cl 6 1.99977 -9.78153 66(v),69(v),64(v) 26. CR ( 3)Cl 6 1.99998 -7.22190 27. CR ( 4)Cl 6 1.99994 -7.22618 28. CR ( 5)Cl 6 1.99999 -7.22206 29. CR ( 1)Cl 7 2.00000 -100.72249 30. CR ( 2)Cl 7 1.99979 -10.05786 56(v),65(v),64(v),55(v) 31. CR ( 3)Cl 7 1.99994 -7.28007 32. CR ( 4)Cl 7 1.99998 -7.27724 33. CR ( 5)Cl 7 1.99997 -7.27994 34. CR ( 1)Cl 8 2.00000 -100.72247 35. CR ( 2)Cl 8 1.99979 -10.05784 65(v),56(v),55(v),64(v) 36. CR ( 3)Cl 8 1.99994 -7.28004 37. CR ( 4)Cl 8 1.99998 -7.27721 38. CR ( 5)Cl 8 1.99997 -7.27991 39. LP ( 1)Br 3 1.97997 -0.62595 59(v),57(v),118(v),76(g) 73(g),55(v) 40. LP ( 2)Br 3 1.92814 -0.31076 118(v),120(v),119(v),55(v) 60(v) 41. LP ( 3)Br 3 1.91962 -0.31208 119(v),120(v),58(v),56(v) 42. LP ( 1)Br 4 1.97997 -0.62594 68(v),66(v),122(v),80(g) 77(g),64(v) 43. LP ( 2)Br 4 1.92814 -0.31075 122(v),123(v),124(v),64(v) 69(v) 44. LP ( 3)Br 4 1.91963 -0.31208 124(v),123(v),67(v),65(v) 45. LP ( 1)Cl 5 1.98350 -0.89059 57(v),117(v),60(v),55(v) 46. LP ( 2)Cl 5 1.93151 -0.34146 117(v),119(v),120(v),55(v) 76(r),57(v),73(r) 47. LP ( 3)Cl 5 1.92442 -0.34350 120(v),119(v),58(v),56(v) 48. LP ( 1)Cl 6 1.98350 -0.89060 66(v),121(v),69(v),64(v) 49. LP ( 2)Cl 6 1.93151 -0.34146 121(v),123(v),124(v),64(v) 80(r),66(v),77(r) 50. LP ( 3)Cl 6 1.92442 -0.34350 124(v),123(v),67(v),65(v) 51. LP ( 1)Cl 7 1.98241 -0.80905 56(v),65(v),64(v),55(v) 52. LP ( 2)Cl 7 1.95286 -0.39719 117(v),121(v),122(v),118(v) 53. LP ( 1)Cl 8 1.98241 -0.80907 65(v),56(v),55(v),64(v) 54. LP ( 2)Cl 8 1.95287 -0.39716 117(v),121(v),122(v),118(v) 55. RY*( 1)Al 1 0.02590 0.38565 56. RY*( 2)Al 1 0.02303 0.39086 57. RY*( 3)Al 1 0.02014 0.37417 58. RY*( 4)Al 1 0.00828 0.40265 59. RY*( 5)Al 1 0.00520 0.34096 60. RY*( 6)Al 1 0.00311 0.28409 61. RY*( 7)Al 1 0.00206 0.20993 62. RY*( 8)Al 1 0.00187 0.36949 63. RY*( 9)Al 1 0.00068 0.19473 64. RY*( 1)Al 2 0.02590 0.38564 65. RY*( 2)Al 2 0.02303 0.39086 66. RY*( 3)Al 2 0.02014 0.37417 67. RY*( 4)Al 2 0.00828 0.40265 68. RY*( 5)Al 2 0.00520 0.34096 69. RY*( 6)Al 2 0.00311 0.28414 70. RY*( 7)Al 2 0.00206 0.20994 71. RY*( 8)Al 2 0.00187 0.36945 72. RY*( 9)Al 2 0.00068 0.19472 73. RY*( 1)Br 3 0.00007 3.69055 74. RY*( 2)Br 3 0.00005 0.80518 75. RY*( 3)Br 3 0.00004 0.55474 76. RY*( 4)Br 3 0.00001 15.72652 77. RY*( 1)Br 4 0.00007 3.69284 78. RY*( 2)Br 4 0.00005 0.80550 79. RY*( 3)Br 4 0.00004 0.55474 80. RY*( 4)Br 4 0.00001 15.72399 81. RY*( 1)Cl 5 0.00027 0.79676 82. RY*( 2)Cl 5 0.00015 0.89366 83. RY*( 3)Cl 5 0.00011 0.64758 84. RY*( 4)Cl 5 0.00012 0.57382 85. RY*( 5)Cl 5 0.00007 0.75579 86. RY*( 6)Cl 5 0.00004 0.71867 87. RY*( 7)Cl 5 0.00001 0.73719 88. RY*( 8)Cl 5 0.00001 0.84353 89. RY*( 9)Cl 5 0.00000 0.81854 90. RY*( 1)Cl 6 0.00027 0.79673 91. RY*( 2)Cl 6 0.00015 0.89368 92. RY*( 3)Cl 6 0.00011 0.64752 93. RY*( 4)Cl 6 0.00012 0.57387 94. RY*( 5)Cl 6 0.00007 0.75584 95. RY*( 6)Cl 6 0.00004 0.71861 96. RY*( 7)Cl 6 0.00001 0.73717 97. RY*( 8)Cl 6 0.00001 0.84354 98. RY*( 9)Cl 6 0.00000 0.81855 99. RY*( 1)Cl 7 0.00040 0.75258 100. RY*( 2)Cl 7 0.00035 0.76798 101. RY*( 3)Cl 7 0.00026 0.80483 102. RY*( 4)Cl 7 0.00026 1.03308 103. RY*( 5)Cl 7 0.00018 0.69503 104. RY*( 6)Cl 7 0.00014 0.67185 105. RY*( 7)Cl 7 0.00014 0.63293 106. RY*( 8)Cl 7 0.00005 0.52107 107. RY*( 9)Cl 7 0.00002 0.77063 108. RY*( 1)Cl 8 0.00039 0.75254 109. RY*( 2)Cl 8 0.00035 0.76804 110. RY*( 3)Cl 8 0.00026 0.80489 111. RY*( 4)Cl 8 0.00026 1.03308 112. RY*( 5)Cl 8 0.00018 0.69489 113. RY*( 6)Cl 8 0.00014 0.67200 114. RY*( 7)Cl 8 0.00014 0.63283 115. RY*( 8)Cl 8 0.00005 0.52106 116. RY*( 9)Cl 8 0.00002 0.77069 117. BD*( 1)Al 1 -Br 3 0.07481 0.11259 118. BD*( 1)Al 1 -Cl 5 0.07897 0.10882 119. BD*( 1)Al 1 -Cl 7 0.13487 0.02586 123(g),120(g),124(v),56(g) 117(g),118(g),55(g),102(g) 120. BD*( 1)Al 1 -Cl 8 0.13487 0.02585 124(g),119(g),123(v),56(g) 117(g),118(g),55(g),111(g) 121. BD*( 1)Al 2 -Br 4 0.07481 0.11259 122. BD*( 1)Al 2 -Cl 6 0.07897 0.10881 123. BD*( 1)Al 2 -Cl 7 0.13485 0.02588 119(g),124(g),120(v),65(g) 121(g),122(g),64(g),102(g) 124. BD*( 1)Al 2 -Cl 8 0.13487 0.02584 120(g),123(g),119(v),65(g) 121(g),122(g),64(g),111(g) ------------------------------- Total Lewis 162.96694 ( 99.3701%) Valence non-Lewis 0.84702 ( 0.5165%) Rydberg non-Lewis 0.18604 ( 0.1134%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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 --- -4.9393 -0.0022 0.0013 0.0016 1.5295 1.9989 Low frequencies --- 18.1817 49.1295 73.0124 Diagonal vibrational polarizability: 97.8720507 72.3100996 41.2693391 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 -- 18.1817 49.1295 73.0124 Red. masses -- 43.7767 46.9363 52.2033 Frc consts -- 0.0085 0.0667 0.1640 IR Inten -- 0.4655 0.0685 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.07 -0.12 0.00 0.00 0.00 -0.16 0.19 -0.15 0.00 2 13 -0.07 -0.12 0.00 0.00 0.00 -0.16 -0.19 0.15 0.00 3 35 0.21 0.24 0.00 0.00 0.00 0.38 0.43 0.13 0.00 4 35 0.21 0.24 0.00 0.00 0.00 0.38 -0.43 -0.13 0.00 5 17 -0.47 -0.07 0.00 0.00 0.00 -0.55 0.45 -0.17 0.00 6 17 -0.47 -0.07 0.00 0.00 0.00 -0.55 -0.45 0.17 0.00 7 17 0.04 -0.39 0.00 0.00 0.00 -0.17 0.00 0.00 0.07 8 17 0.04 -0.39 0.00 0.00 0.00 -0.17 0.00 0.00 -0.07 4 5 6 A A A Frequencies -- 105.1039 109.2897 117.2207 Red. masses -- 39.5428 36.5444 34.7095 Frc consts -- 0.2574 0.2572 0.2810 IR Inten -- 0.0000 0.0000 8.6602 Atom AN X Y Z X Y Z X Y Z 1 13 0.06 -0.29 0.00 0.00 0.00 0.11 0.00 0.00 -0.33 2 13 -0.06 0.29 0.00 0.00 0.00 -0.11 0.00 0.00 -0.33 3 35 0.21 -0.15 0.00 0.00 0.00 -0.14 0.00 0.00 0.13 4 35 -0.21 0.15 0.00 0.00 0.00 0.14 0.00 0.00 0.13 5 17 -0.54 -0.22 0.00 0.00 0.00 0.22 0.00 0.00 0.41 6 17 0.54 0.22 0.00 0.00 0.00 -0.22 0.00 0.00 0.41 7 17 0.00 0.00 -0.04 0.33 -0.56 0.00 0.00 0.00 -0.45 8 17 0.00 0.00 0.04 -0.33 0.56 0.00 0.00 0.00 -0.45 7 8 9 A A A Frequencies -- 119.8164 157.0614 159.5017 Red. masses -- 37.6725 31.2782 39.4044 Frc consts -- 0.3186 0.4546 0.5906 IR Inten -- 12.7399 0.0000 6.3743 Atom AN X Y Z X Y Z X Y Z 1 13 -0.25 -0.19 0.00 0.00 0.00 0.52 0.03 -0.18 0.00 2 13 -0.25 -0.19 0.00 0.00 0.00 -0.52 0.03 -0.18 0.00 3 35 0.04 0.22 0.00 0.00 0.00 -0.09 0.22 -0.09 0.00 4 35 0.04 0.22 0.00 0.00 0.00 0.09 0.22 -0.09 0.00 5 17 0.42 -0.28 0.00 0.00 0.00 -0.27 -0.25 -0.16 0.00 6 17 0.42 -0.28 0.00 0.00 0.00 0.27 -0.25 -0.16 0.00 7 17 -0.32 -0.06 0.00 0.32 0.21 0.00 -0.28 0.49 0.00 8 17 -0.32 -0.06 0.00 -0.32 -0.21 0.00 -0.28 0.49 0.00 10 11 12 A A A Frequencies -- 191.7851 263.8053 280.2544 Red. masses -- 36.5458 31.0271 37.8869 Frc consts -- 0.7920 1.2722 1.7533 IR Inten -- 0.0000 0.0003 28.5007 Atom AN X Y Z X Y Z X Y Z 1 13 0.31 0.30 0.00 0.00 0.00 0.50 0.03 0.21 0.00 2 13 -0.31 -0.30 0.00 0.00 0.00 -0.50 0.03 0.21 0.00 3 35 0.13 -0.18 0.00 0.00 0.00 0.01 0.16 -0.13 0.00 4 35 -0.13 0.18 0.00 0.00 0.00 -0.01 0.16 -0.13 0.00 5 17 -0.07 0.43 0.00 0.00 0.00 0.04 0.07 0.38 0.00 6 17 0.07 -0.43 0.00 0.00 0.00 -0.04 0.07 0.38 0.00 7 17 0.00 0.00 0.27 -0.46 -0.19 0.00 -0.46 -0.25 0.00 8 17 0.00 0.00 -0.27 0.46 0.19 0.00 -0.45 -0.25 0.00 13 14 15 A A A Frequencies -- 307.8303 412.7961 421.2834 Red. masses -- 36.4787 29.3572 30.1807 Frc consts -- 2.0366 2.9474 3.1559 IR Inten -- 0.0000 149.0833 438.6802 Atom AN X Y Z X Y Z X Y Z 1 13 0.10 -0.11 0.00 0.00 0.00 0.59 0.64 0.02 0.00 2 13 -0.10 0.11 0.00 0.00 0.00 0.59 0.64 0.02 0.00 3 35 -0.12 0.09 0.00 0.00 0.00 -0.02 -0.11 0.09 0.00 4 35 0.12 -0.09 0.00 0.00 0.00 -0.02 -0.11 0.09 0.00 5 17 -0.06 -0.24 0.00 0.00 0.00 -0.04 -0.04 -0.15 0.00 6 17 0.06 0.24 0.00 0.00 0.00 -0.04 -0.04 -0.15 0.00 7 17 0.00 0.00 0.63 0.00 0.00 -0.38 -0.20 -0.06 0.00 8 17 0.00 0.00 -0.63 0.00 0.00 -0.38 -0.20 -0.06 0.00 16 17 18 A A A Frequencies -- 459.2902 574.1482 578.9674 Red. masses -- 29.6266 29.3876 29.3559 Frc consts -- 3.6822 5.7077 5.7977 IR Inten -- 0.0001 0.0035 316.1256 Atom AN X Y Z X Y Z X Y Z 1 13 0.66 -0.03 0.00 -0.02 0.60 0.00 -0.10 0.61 0.00 2 13 -0.66 0.03 0.00 0.02 -0.61 0.00 -0.10 0.60 0.00 3 35 -0.11 0.08 0.00 0.04 -0.04 0.00 0.05 -0.04 0.00 4 35 0.11 -0.08 0.00 -0.04 0.04 0.00 0.05 -0.04 0.00 5 17 -0.04 -0.09 0.00 -0.04 -0.36 0.00 -0.03 -0.35 0.00 6 17 0.04 0.09 0.00 0.04 0.36 0.00 -0.03 -0.34 0.00 7 17 0.00 0.00 -0.19 0.00 0.00 -0.03 0.00 -0.02 0.00 8 17 0.00 0.00 0.19 0.00 0.00 0.03 0.00 -0.02 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 -- 2893.351287970.901269541.38934 X 0.99968 0.02524 0.00000 Y -0.02524 0.99968 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02994 0.01087 0.00908 Rotational constants (GHZ): 0.62375 0.22642 0.18915 Zero-point vibrational energy 26308.7 (Joules/Mol) 6.28794 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.16 70.69 105.05 151.22 157.24 (Kelvin) 168.65 172.39 225.98 229.49 275.94 379.56 403.22 442.90 593.92 606.13 660.82 826.07 833.00 Zero-point correction= 0.010020 (Hartree/Particle) Thermal correction to Energy= 0.022566 Thermal correction to Enthalpy= 0.023510 Thermal correction to Gibbs Free Energy= -0.034125 Sum of electronic and zero-point Energies= -2352.406278 Sum of electronic and thermal Energies= -2352.393732 Sum of electronic and thermal Enthalpies= -2352.392788 Sum of electronic and thermal Free Energies= -2352.450423 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.764 121.303 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.753 Vibrational 12.383 30.802 44.084 Vibration 1 0.593 1.986 6.823 Vibration 2 0.595 1.978 4.852 Vibration 3 0.599 1.967 4.070 Vibration 4 0.605 1.945 3.357 Vibration 5 0.606 1.942 3.281 Vibration 6 0.608 1.935 3.146 Vibration 7 0.609 1.933 3.103 Vibration 8 0.621 1.895 2.585 Vibration 9 0.621 1.892 2.556 Vibration 10 0.634 1.851 2.211 Vibration 11 0.670 1.739 1.636 Vibration 12 0.680 1.710 1.532 Vibration 13 0.698 1.659 1.374 Vibration 14 0.777 1.442 0.917 Vibration 15 0.784 1.424 0.888 Vibration 16 0.817 1.340 0.768 Vibration 17 0.930 1.087 0.496 Vibration 18 0.936 1.077 0.487 Q Log10(Q) Ln(Q) Total Bot 0.496857D+16 15.696231 36.141908 Total V=0 0.201984D+21 20.305317 46.754721 Vib (Bot) 0.360958D+01 0.557457 1.283592 Vib (Bot) 1 0.113938D+02 1.056668 2.433068 Vib (Bot) 2 0.420807D+01 0.624083 1.437004 Vib (Bot) 3 0.282359D+01 0.450801 1.038009 Vib (Bot) 4 0.195064D+01 0.290178 0.668160 Vib (Bot) 5 0.187431D+01 0.272841 0.628239 Vib (Bot) 6 0.174447D+01 0.241663 0.556449 Vib (Bot) 7 0.170566D+01 0.231893 0.533953 Vib (Bot) 8 0.128833D+01 0.110027 0.253346 Vib (Bot) 9 0.126768D+01 0.103008 0.237186 Vib (Bot) 10 0.104289D+01 0.018237 0.041991 Vib (Bot) 11 0.734883D+00 -0.133782 -0.308044 Vib (Bot) 12 0.685934D+00 -0.163718 -0.376974 Vib (Bot) 13 0.615048D+00 -0.211091 -0.486055 Vib (Bot) 14 0.427696D+00 -0.368864 -0.849342 Vib (Bot) 15 0.416387D+00 -0.380503 -0.876139 Vib (Bot) 16 0.370545D+00 -0.431159 -0.992779 Vib (Bot) 17 0.266959D+00 -0.573555 -1.320659 Vib (Bot) 18 0.263469D+00 -0.579271 -1.333821 Vib (V=0) 0.146738D+06 5.166543 11.896405 Vib (V=0) 1 0.119048D+02 1.075720 2.476938 Vib (V=0) 2 0.473767D+01 0.675565 1.555545 Vib (V=0) 3 0.336752D+01 0.527310 1.214176 Vib (V=0) 4 0.251371D+01 0.400315 0.921758 Vib (V=0) 5 0.243985D+01 0.387364 0.891938 Vib (V=0) 6 0.231471D+01 0.364496 0.839284 Vib (V=0) 7 0.227744D+01 0.357446 0.823050 Vib (V=0) 8 0.188195D+01 0.274608 0.632309 Vib (V=0) 9 0.186272D+01 0.270147 0.622037 Vib (V=0) 10 0.165655D+01 0.219205 0.504738 Vib (V=0) 11 0.138885D+01 0.142655 0.328476 Vib (V=0) 12 0.134883D+01 0.129956 0.299235 Vib (V=0) 13 0.129264D+01 0.111479 0.256689 Vib (V=0) 14 0.115797D+01 0.063697 0.146668 Vib (V=0) 15 0.115068D+01 0.060953 0.140349 Vib (V=0) 16 0.112234D+01 0.050123 0.115414 Vib (V=0) 17 0.106680D+01 0.028085 0.064668 Vib (V=0) 18 0.106517D+01 0.027418 0.063133 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.531015D+07 6.725107 15.485130 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000023311 -0.000012640 0.000017121 2 13 -0.000032527 0.000013855 0.000022697 3 35 -0.000006846 -0.000011840 -0.000004126 4 35 0.000004385 0.000014849 -0.000002040 5 17 -0.000004850 0.000011513 -0.000000400 6 17 0.000008659 -0.000023305 -0.000002970 7 17 0.000007236 0.000005350 -0.000012564 8 17 0.000000631 0.000002217 -0.000017719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032527 RMS 0.000013770 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 --- 0.00059 0.00477 0.01081 0.01692 0.01729 Eigenvalues --- 0.01925 0.02250 0.02979 0.03864 0.05394 Eigenvalues --- 0.08358 0.11775 0.13760 0.19224 0.23287 Eigenvalues --- 0.26915 0.38044 0.38857 Angle between quadratic step and forces= 64.18 degrees. Linear search not attempted -- first point. TrRot= -0.000002 0.000011 0.000019 0.000005 -0.000003 0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.84176 0.00002 0.00000 0.00028 0.00029 2.84204 Y1 -1.15144 -0.00001 0.00000 0.00000 0.00004 -1.15140 Z1 -0.00013 0.00002 0.00000 0.00007 0.00010 -0.00004 X2 -2.84169 -0.00003 0.00000 -0.00032 -0.00034 -2.84203 Y2 1.15149 0.00001 0.00000 -0.00010 -0.00012 1.15137 Z2 -0.00027 0.00002 0.00000 0.00018 0.00019 -0.00008 X3 6.22056 -0.00001 0.00000 0.00048 0.00046 6.22103 Y3 1.50582 -0.00001 0.00000 -0.00040 -0.00033 1.50548 Z3 0.00011 0.00000 0.00000 -0.00033 -0.00030 -0.00019 X4 -6.22060 0.00000 0.00000 -0.00043 -0.00042 -6.22102 Y4 -1.50567 0.00001 0.00000 0.00020 0.00015 -1.50552 Z4 0.00024 0.00000 0.00000 -0.00017 -0.00017 0.00007 X5 3.30283 0.00000 0.00000 0.00003 0.00008 3.30291 Y5 -5.08121 0.00001 0.00000 0.00005 0.00009 -5.08112 Z5 -0.00007 0.00000 0.00000 0.00017 0.00020 0.00013 X6 -3.30258 0.00001 0.00000 -0.00027 -0.00032 -3.30289 Y6 5.08135 -0.00002 0.00000 -0.00024 -0.00026 5.08109 Z6 -0.00028 0.00000 0.00000 0.00002 0.00003 -0.00025 X7 -0.00022 0.00001 0.00000 0.00019 0.00020 -0.00002 Y7 -0.00050 0.00001 0.00000 0.00034 0.00035 -0.00015 Z7 -3.07533 -0.00001 0.00000 0.00009 0.00011 -3.07522 X8 0.00000 0.00000 0.00000 0.00005 0.00004 0.00004 Y8 0.00003 0.00000 0.00000 0.00008 0.00009 0.00012 Z8 3.07526 -0.00002 0.00000 -0.00018 -0.00016 3.07510 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000464 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-1.593113D-08 Optimization completed. -- Stationary point found. 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0.00000348,0.10635000\\-0.00002331,0.00001264,-0.00001712,0.00003253,- 0.00001386,-0.00002270,0.00000685,0.00001184,0.00000413,-0.00000438,-0 .00001485,0.00000204,0.00000485,-0.00001151,0.00000040,-0.00000866,0.0 0002331,0.00000297,-0.00000724,-0.00000535,0.00001256,-0.00000063,-0.0 0000222,0.00001772\\\@ HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS Job cpu time: 0 days 0 hours 4 minutes 17.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu May 3 17:20:22 2018.