Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3788. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ard16\MO_lab\project\ARD16_MONOMER_basis_done1.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=read --------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------- Monomer ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. -0.53506 Cl 0. 1.80829 -1.5807 Cl 0. -1.80829 -1.5807 Br 0. 0. 1.73427 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 0.000000 0.000000 -0.535055 2 17 0 0.000000 1.808290 -1.580701 3 17 0 0.000000 -1.808290 -1.580701 4 35 0 0.000000 0.000000 1.734273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.088849 0.000000 3 Cl 2.088849 3.616580 0.000000 4 Br 2.269328 3.776105 3.776105 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.535055 2 17 0 0.000000 1.808290 -1.580701 3 17 0 0.000000 -1.808290 -1.580701 4 35 0 0.000000 0.000000 1.734273 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2098849 1.2060623 0.7802401 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 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== 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 0.2518010000D+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 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 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 **** There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 208.8331561784 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.67D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2831398. 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) = -1176.19013697 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 62 NOA= 27 NOB= 27 NVA= 35 NVB= 35 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=2799180. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 7.88D-15 8.33D-09 XBig12= 6.21D+01 3.84D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 7.88D-15 8.33D-09 XBig12= 6.44D+00 7.18D-01. 12 vectors produced by pass 2 Test12= 7.88D-15 8.33D-09 XBig12= 1.09D-01 1.33D-01. 12 vectors produced by pass 3 Test12= 7.88D-15 8.33D-09 XBig12= 1.90D-03 1.39D-02. 12 vectors produced by pass 4 Test12= 7.88D-15 8.33D-09 XBig12= 5.03D-06 7.25D-04. 10 vectors produced by pass 5 Test12= 7.88D-15 8.33D-09 XBig12= 1.09D-08 3.44D-05. 5 vectors produced by pass 6 Test12= 7.88D-15 8.33D-09 XBig12= 2.11D-11 1.45D-06. 1 vectors produced by pass 7 Test12= 7.88D-15 8.33D-09 XBig12= 4.59D-14 5.31D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 76 with 12 vectors. Isotropic polarizability for W= 0.000000 51.22 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.53980-101.53979 -56.14793 -9.47375 -9.47374 Alpha occ. eigenvalues -- -7.23334 -7.23332 -7.22903 -7.22901 -7.22819 Alpha occ. eigenvalues -- -7.22818 -4.23870 -2.79423 -2.79027 -2.78979 Alpha occ. eigenvalues -- -0.84471 -0.83299 -0.78131 -0.46806 -0.40761 Alpha occ. eigenvalues -- -0.39278 -0.36952 -0.35309 -0.35104 -0.34730 Alpha occ. eigenvalues -- -0.32705 -0.31723 Alpha virt. eigenvalues -- -0.07138 -0.05945 0.04786 0.05084 0.08903 Alpha virt. eigenvalues -- 0.14391 0.16489 0.17415 0.33291 0.33741 Alpha virt. eigenvalues -- 0.36288 0.37751 0.37987 0.45470 0.45954 Alpha virt. eigenvalues -- 0.46148 0.48499 0.53258 0.55049 0.56071 Alpha virt. eigenvalues -- 0.59616 0.61718 0.62005 0.65781 0.84727 Alpha virt. eigenvalues -- 0.84885 0.84919 0.85561 0.89728 0.91330 Alpha virt. eigenvalues -- 0.95093 0.99831 1.19927 1.27341 19.06139 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -101.53980-101.53979 -56.14793 -9.47375 -9.47374 1 1 Al 1S 0.00000 0.00000 0.99722 0.00000 -0.00001 2 2S 0.00000 -0.00005 0.01094 0.00000 0.00030 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00003 0.00000 0.00000 0.00015 0.00000 5 2PZ 0.00000 0.00001 -0.00005 0.00000 -0.00006 6 3S 0.00000 -0.00028 -0.00409 0.00000 0.00129 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00036 0.00000 0.00000 0.00165 0.00000 9 3PZ 0.00000 0.00025 0.00041 0.00000 -0.00118 10 4S 0.00000 -0.00164 0.00063 0.00000 0.00916 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.00139 0.00000 0.00000 0.00770 0.00000 13 4PZ 0.00000 0.00081 0.00022 0.00000 -0.00448 14 5D 0 0.00000 -0.00007 -0.00006 0.00000 0.00039 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 -0.00005 0.00000 0.00000 0.00037 0.00000 17 5D+2 0.00000 0.00007 0.00047 0.00000 -0.00025 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.70462 0.70462 0.00000 -0.20200 -0.20201 20 2S 0.00899 0.00898 -0.00006 0.72666 0.72669 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY -0.00004 -0.00005 0.00004 -0.00228 -0.00226 23 2PZ 0.00004 0.00002 -0.00003 0.00126 0.00136 24 3S -0.00354 -0.00352 -0.00026 0.02940 0.02931 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00013 0.00016 -0.00014 -0.00090 -0.00106 27 3PZ -0.00014 -0.00003 0.00010 0.00088 0.00026 28 4S 0.00291 0.00294 0.00104 -0.01700 -0.01714 29 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 4PY -0.00038 -0.00069 -0.00071 0.00204 0.00368 31 4PZ 0.00048 0.00013 0.00032 -0.00259 -0.00071 32 5D 0 0.00002 -0.00003 -0.00004 -0.00012 0.00010 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 -0.00003 -0.00003 -0.00022 -0.00001 -0.00002 35 5D+2 -0.00001 -0.00005 -0.00020 -0.00008 0.00009 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S -0.70462 0.70462 0.00000 0.20200 -0.20201 38 2S -0.00899 0.00898 -0.00006 -0.72666 0.72669 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY -0.00004 0.00005 -0.00004 -0.00228 0.00226 41 2PZ -0.00004 0.00002 -0.00003 -0.00126 0.00136 42 3S 0.00354 -0.00352 -0.00026 -0.02940 0.02931 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00013 -0.00016 0.00014 -0.00090 0.00106 45 3PZ 0.00014 -0.00003 0.00010 -0.00088 0.00026 46 4S -0.00291 0.00294 0.00104 0.01700 -0.01714 47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 4PY -0.00038 0.00069 0.00071 0.00204 -0.00368 49 4PZ -0.00048 0.00013 0.00032 0.00259 -0.00071 50 5D 0 -0.00002 -0.00003 -0.00004 0.00012 0.00010 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 -0.00003 0.00003 0.00022 -0.00001 0.00002 53 5D+2 0.00001 -0.00005 -0.00020 0.00008 0.00009 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Br 1S 0.00000 0.00000 -0.00002 0.00000 -0.00002 56 2S 0.00000 0.00000 0.00019 0.00000 0.00001 57 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PY -0.00013 0.00000 0.00000 0.00070 0.00000 59 3PZ 0.00000 -0.00002 -0.00009 0.00000 0.00010 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00045 0.00000 0.00000 -0.00243 0.00000 62 4PZ 0.00000 -0.00007 -0.00038 0.00000 0.00038 6 7 8 9 10 (B2)--O (A1)--O (B1)--O (A2)--O (B2)--O Eigenvalues -- -7.23334 -7.23332 -7.22903 -7.22901 -7.22819 1 1 Al 1S 0.00000 0.00006 0.00000 0.00000 0.00000 2 2S 0.00000 -0.00078 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00010 0.00000 0.00000 4 2PY -0.00044 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00023 0.00000 0.00000 0.00000 6 3S 0.00000 -0.00060 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.00017 0.00000 0.00000 8 3PY 0.00162 0.00000 0.00000 0.00000 0.00033 9 3PZ 0.00000 -0.00072 0.00000 0.00000 0.00000 10 4S 0.00000 -0.00173 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00299 0.00000 0.00000 12 4PY -0.00023 0.00000 0.00000 0.00000 0.00302 13 4PZ 0.00000 0.00021 0.00000 0.00000 0.00000 14 5D 0 0.00000 -0.00053 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 -0.00004 0.00000 0.00000 16 5D-1 -0.00259 0.00000 0.00000 0.00000 -0.00030 17 5D+2 0.00000 -0.00186 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 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59 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 2S 1.17626 57 3PX 0.00000 0.56804 58 3PY 0.00000 0.00000 0.59554 59 3PZ 0.00000 0.00000 0.00000 0.46835 60 4PX 0.00000 0.36440 0.00000 0.00000 0.50696 61 4PY 0.00000 0.00000 0.37140 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.00000 0.22615 0.00000 61 62 61 4PY 0.50194 62 4PZ 0.00000 0.23896 Gross orbital populations: 1 1 1 Al 1S 1.99971 2 2S 1.99576 3 2PX 1.98685 4 2PY 1.98837 5 2PZ 1.98820 6 3S 0.84389 7 3PX 0.22834 8 3PY 0.49785 9 3PZ 0.50995 10 4S -0.00864 11 4PX 0.08107 12 4PY 0.03925 13 4PZ 0.00685 14 5D 0 0.08397 15 5D+1 0.03478 16 5D-1 0.10238 17 5D+2 0.04332 18 5D-2 0.04013 19 2 Cl 1S 1.99966 20 2S 1.99695 21 2PX 1.99156 22 2PY 1.99040 23 2PZ 1.99133 24 3S 1.41134 25 3PX 1.24242 26 3PY 1.15688 27 3PZ 1.23667 28 4S 0.52020 29 4PX 0.64113 30 4PY 0.43556 31 4PZ 0.56537 32 5D 0 0.00134 33 5D+1 0.00057 34 5D-1 0.00458 35 5D+2 0.00329 36 5D-2 0.00165 37 3 Cl 1S 1.99966 38 2S 1.99695 39 2PX 1.99156 40 2PY 1.99040 41 2PZ 1.99133 42 3S 1.41134 43 3PX 1.24242 44 3PY 1.15688 45 3PZ 1.23667 46 4S 0.52020 47 4PX 0.64113 48 4PY 0.43556 49 4PZ 0.56537 50 5D 0 0.00134 51 5D+1 0.00057 52 5D-1 0.00458 53 5D+2 0.00329 54 5D-2 0.00165 55 4 Br 1S 0.48111 56 2S 1.47757 57 3PX 0.95312 58 3PY 0.98709 59 3PZ 0.82234 60 4PX 0.92107 61 4PY 0.91344 62 4PZ 0.60042 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.271540 0.385528 0.385528 0.419441 2 Cl 0.385528 16.844299 -0.019471 -0.019449 3 Cl 0.385528 -0.019471 16.844299 -0.019449 4 Br 0.419441 -0.019449 -0.019449 6.775605 Mulliken charges: 1 1 Al 0.537964 2 Cl -0.190907 3 Cl -0.190907 4 Br -0.156150 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.537964 2 Cl -0.190907 3 Cl -0.190907 4 Br -0.156150 APT charges: 1 1 Al 1.647455 2 Cl -0.570053 3 Cl -0.570053 4 Br -0.507348 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.647455 2 Cl -0.570053 3 Cl -0.570053 4 Br -0.507348 Electronic spatial extent (au): = 910.1788 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1133 Tot= 0.1133 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5838 YY= -56.7517 ZZ= -56.8316 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8052 YY= -2.3627 ZZ= -2.4425 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 64.1466 XYY= 0.0000 XXY= 0.0000 XXZ= 17.8965 XZZ= 0.0000 YZZ= 0.0000 YYZ= 23.3159 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.2413 YYYY= -564.1714 ZZZZ= -739.4127 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.6292 XXZZ= -135.5318 YYZZ= -220.8674 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.088331561784D+02 E-N=-3.210427675350D+03 KE= 1.164928142231D+03 Symmetry A1 KE= 6.168581631940D+02 Symmetry A2 KE= 4.563135476353D+01 Symmetry B1 KE= 6.619384340437D+01 Symmetry B2 KE= 4.362447808691D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -101.539795 137.061500 2 (A1)--O -101.539791 137.062122 3 (A1)--O -56.147932 79.224138 4 (B2)--O -9.473753 21.707927 5 (A1)--O -9.473736 21.709792 6 (B2)--O -7.233339 20.533708 7 (A1)--O -7.233315 20.537531 8 (B1)--O -7.229030 20.546165 9 (A2)--O -7.229013 20.548958 10 (B2)--O -7.228190 20.546727 11 (A1)--O -7.228185 20.547627 12 (A1)--O -4.238701 10.838660 13 (B1)--O -2.794234 9.821799 14 (A1)--O -2.790271 9.803769 15 (B2)--O -2.789787 9.802807 16 (A1)--O -0.844709 2.956661 17 (B2)--O -0.832988 3.127424 18 (A1)--O -0.781306 0.542606 19 (A1)--O -0.468060 1.898081 20 (B2)--O -0.407610 2.267407 21 (A1)--O -0.392783 1.349057 22 (B1)--O -0.369519 1.947255 23 (A1)--O -0.353085 1.959038 24 (A2)--O -0.351040 2.266720 25 (B2)--O -0.347302 2.051585 26 (B1)--O -0.327048 0.781702 27 (B2)--O -0.317234 1.023306 28 (A1)--V -0.071380 1.581834 29 (B1)--V -0.059452 1.180719 30 (B2)--V 0.047857 0.953314 31 (A1)--V 0.050838 0.994872 32 (A1)--V 0.089028 1.065938 33 (B1)--V 0.143905 0.918499 34 (A1)--V 0.164895 1.486035 35 (B2)--V 0.174151 1.650087 36 (B2)--V 0.332907 1.697025 37 (A1)--V 0.337409 1.770357 38 (A2)--V 0.362876 1.712116 39 (A1)--V 0.377514 1.223469 40 (B1)--V 0.379871 1.414380 41 (A2)--V 0.454697 2.384624 42 (A1)--V 0.459536 2.401748 43 (B2)--V 0.461479 2.148309 44 (B1)--V 0.484989 2.114266 45 (B2)--V 0.532576 2.124528 46 (A1)--V 0.550492 2.267072 47 (B1)--V 0.560706 1.676763 48 (A1)--V 0.596158 2.491993 49 (A1)--V 0.617183 2.283479 50 (B2)--V 0.620053 2.560121 51 (B2)--V 0.657812 2.882966 52 (A2)--V 0.847268 2.625325 53 (B2)--V 0.848852 2.628320 54 (B1)--V 0.849191 2.628969 55 (A1)--V 0.855612 2.627272 56 (B2)--V 0.897280 2.751202 57 (B1)--V 0.913301 2.679132 58 (A2)--V 0.950925 2.635617 59 (A1)--V 0.998314 2.738695 60 (A1)--V 1.199266 3.074799 61 (B2)--V 1.273414 3.217107 62 (A1)--V 19.061391 4.346026 Total kinetic energy from orbitals= 1.164928142231D+03 Exact polarizability: 32.506 0.000 55.403 0.000 0.000 65.737 Approx polarizability: 42.122 0.000 74.841 0.000 0.000 91.715 ******************************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: Monomer Storage needed: 11864 in NPA, 15596 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.20148 2 Al 1 S Cor( 2S) 1.99990 -5.15041 3 Al 1 S Val( 3S) 0.63029 -0.21515 4 Al 1 S Ryd( 4S) 0.00018 0.11139 5 Al 1 px Cor( 2p) 1.99986 -2.79336 6 Al 1 px Val( 3p) 0.25637 -0.08586 7 Al 1 px Ryd( 4p) 0.00057 0.13803 8 Al 1 py Cor( 2p) 1.99996 -2.78571 9 Al 1 py Val( 3p) 0.31432 -0.00080 10 Al 1 py Ryd( 4p) 0.00456 0.15891 11 Al 1 pz Cor( 2p) 1.99996 -2.78669 12 Al 1 pz Val( 3p) 0.33849 0.03232 13 Al 1 pz Ryd( 4p) 0.00612 0.20767 14 Al 1 dxy Ryd( 3d) 0.00800 0.45699 15 Al 1 dxz Ryd( 3d) 0.00718 0.42661 16 Al 1 dyz Ryd( 3d) 0.01645 0.64325 17 Al 1 dx2y2 Ryd( 3d) 0.00661 0.58596 18 Al 1 dz2 Ryd( 3d) 0.01568 0.55137 19 Cl 2 S Cor( 1S) 2.00000 -100.82530 20 Cl 2 S Cor( 2S) 1.99979 -9.86649 21 Cl 2 S Val( 3S) 1.90377 -1.08135 22 Cl 2 S Ryd( 4S) 0.00040 0.61291 23 Cl 2 px Cor( 2p) 1.99999 -7.22531 24 Cl 2 px Val( 3p) 1.90943 -0.34646 25 Cl 2 px Ryd( 4p) 0.00051 0.47711 26 Cl 2 py Cor( 2p) 1.99995 -7.22792 27 Cl 2 py Val( 3p) 1.78216 -0.36678 28 Cl 2 py Ryd( 4p) 0.00113 0.48878 29 Cl 2 pz Cor( 2p) 1.99998 -7.22565 30 Cl 2 pz Val( 3p) 1.88766 -0.35119 31 Cl 2 pz Ryd( 4p) 0.00055 0.50608 32 Cl 2 dxy Ryd( 3d) 0.00126 0.85926 33 Cl 2 dxz Ryd( 3d) 0.00043 0.85200 34 Cl 2 dyz Ryd( 3d) 0.00329 0.94250 35 Cl 2 dx2y2 Ryd( 3d) 0.00232 0.91757 36 Cl 2 dz2 Ryd( 3d) 0.00101 0.86308 37 Cl 3 S Cor( 1S) 2.00000 -100.82530 38 Cl 3 S Cor( 2S) 1.99979 -9.86649 39 Cl 3 S Val( 3S) 1.90377 -1.08135 40 Cl 3 S Ryd( 4S) 0.00040 0.61291 41 Cl 3 px Cor( 2p) 1.99999 -7.22531 42 Cl 3 px Val( 3p) 1.90943 -0.34646 43 Cl 3 px Ryd( 4p) 0.00051 0.47711 44 Cl 3 py Cor( 2p) 1.99995 -7.22792 45 Cl 3 py Val( 3p) 1.78216 -0.36678 46 Cl 3 py Ryd( 4p) 0.00113 0.48878 47 Cl 3 pz Cor( 2p) 1.99998 -7.22565 48 Cl 3 pz Val( 3p) 1.88766 -0.35119 49 Cl 3 pz Ryd( 4p) 0.00055 0.50608 50 Cl 3 dxy Ryd( 3d) 0.00126 0.85926 51 Cl 3 dxz Ryd( 3d) 0.00043 0.85200 52 Cl 3 dyz Ryd( 3d) 0.00329 0.94250 53 Cl 3 dx2y2 Ryd( 3d) 0.00232 0.91757 54 Cl 3 dz2 Ryd( 3d) 0.00101 0.86308 55 Br 4 S Val( 4S) 1.91210 -0.72329 56 Br 4 S Ryd( 5S) 0.00006 18.78401 57 Br 4 px Val( 4p) 1.90445 -0.31527 58 Br 4 px Ryd( 5p) 0.00032 0.52804 59 Br 4 py Val( 4p) 1.94314 -0.31230 60 Br 4 py Ryd( 5p) 0.00016 0.55801 61 Br 4 pz Val( 4p) 1.64680 -0.33108 62 Br 4 pz Ryd( 5p) 0.00117 0.57233 [ 28 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.39550 9.99969 1.53947 0.06535 11.60450 Cl 2 -0.49365 9.99971 7.48302 0.01092 17.49365 Cl 3 -0.49365 9.99971 7.48302 0.01092 17.49365 Br 4 -0.40820 28.00000 7.40649 0.00171 35.40820 ======================================================================= * Total * 0.00000 57.99911 23.91200 0.08889 82.00000 Natural Population -------------------------------------------------------- Effective Core 28.00000 Core 29.99911 ( 99.9970% of 30) Valence 23.91200 ( 99.6333% of 24) Natural Minimal Basis 81.91111 ( 99.8916% of 82) Natural Rydberg Basis 0.08889 ( 0.1084% of 82) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.63)3p( 0.91)3d( 0.05)4p( 0.01) Cl 2 [core]3S( 1.90)3p( 5.58)3d( 0.01) Cl 3 [core]3S( 1.90)3p( 5.58)3d( 0.01) Br 4 [core]4S( 1.91)4p( 5.49) 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 81.45259 0.54741 15 3 0 9 0 1 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 28.00000 Core 29.99911 ( 99.997% of 30) Valence Lewis 23.45349 ( 97.723% of 24) ================== ============================ Total Lewis 81.45259 ( 99.332% of 82) ----------------------------------------------------- Valence non-Lewis 0.47938 ( 0.585% of 82) Rydberg non-Lewis 0.06803 ( 0.083% of 82) ================== ============================ Total non-Lewis 0.54741 ( 0.668% of 82) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98042) BD ( 1)Al 1 -Cl 2 ( 17.34%) 0.4164*Al 1 s( 33.26%)p 1.93( 64.09%)d 0.08( 2.65%) 0.0000 0.0000 -0.5767 0.0057 0.0000 0.0000 0.0000 0.0000 -0.6928 0.0405 0.0000 0.3983 -0.0262 0.0000 0.0000 0.1355 0.0757 0.0488 ( 82.66%) 0.9092*Cl 2 s( 24.56%)p 3.06( 75.16%)d 0.01( 0.28%) 0.0000 0.0000 -0.4956 -0.0051 0.0000 0.0000 0.0000 0.0000 0.7480 -0.0236 0.0000 -0.4373 0.0137 0.0000 0.0000 0.0405 0.0338 0.0071 2. (1.98042) BD ( 1)Al 1 -Cl 3 ( 17.34%) 0.4164*Al 1 s( 33.26%)p 1.93( 64.09%)d 0.08( 2.65%) 0.0000 0.0000 0.5767 -0.0057 0.0000 0.0000 0.0000 0.0000 -0.6928 0.0405 0.0000 -0.3983 0.0262 0.0000 0.0000 0.1355 -0.0757 -0.0488 ( 82.66%) 0.9092*Cl 3 s( 24.56%)p 3.06( 75.16%)d 0.01( 0.28%) 0.0000 0.0000 0.4956 0.0051 0.0000 0.0000 0.0000 0.0000 0.7480 -0.0236 0.0000 0.4373 -0.0137 0.0000 0.0000 0.0405 -0.0338 -0.0071 3. (1.97421) BD ( 1)Al 1 -Br 4 ( 20.96%) 0.4578*Al 1 s( 33.01%)p 1.94( 64.15%)d 0.09( 2.85%) 0.0000 0.0000 -0.5744 -0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7988 0.0584 0.0000 0.0000 0.0000 -0.0477 -0.1618 ( 79.04%) 0.8890*Br 4 s( 17.69%)p 4.65( 82.31%) -0.4206 0.0032 0.0000 0.0000 0.0000 0.0000 0.9069 0.0269 4. (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 5. (1.99990) CR ( 2)Al 1 s(100.00%) 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 0.0000 0.0000 0.0000 6. (1.99986) CR ( 3)Al 1 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 7. (1.99996) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99996) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99979) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 12. (1.99995) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99998) CR ( 5)Cl 2 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 14. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99979) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99999) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 17. (1.99995) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99998) CR ( 5)Cl 3 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 19. (0.25686) LP*( 1)Al 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0436 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 20. (1.98706) LP ( 1)Cl 2 s( 75.41%)p 0.33( 24.58%)d 0.00( 0.02%) 0.0000 -0.0003 0.8684 -0.0028 0.0000 0.0000 0.0000 0.0001 0.4321 -0.0072 -0.0001 -0.2429 0.0044 0.0000 0.0000 0.0089 0.0083 0.0014 21. (1.94434) LP ( 2)Cl 2 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0072 0.0003 0.0000 0.0000 0.0000 0.0000 -0.5009 -0.0050 0.0000 -0.8650 -0.0089 0.0000 0.0000 0.0135 -0.0120 -0.0206 22. (1.91147) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.9995 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0256 0.0148 0.0000 0.0000 0.0000 23. (1.98706) LP ( 1)Cl 3 s( 75.41%)p 0.33( 24.58%)d 0.00( 0.02%) 0.0000 -0.0003 0.8684 -0.0028 0.0000 0.0000 0.0000 -0.0001 -0.4321 0.0072 -0.0001 -0.2429 0.0044 0.0000 0.0000 -0.0089 0.0083 0.0014 24. (1.94434) LP ( 2)Cl 3 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0072 0.0003 0.0000 0.0000 0.0000 0.0000 0.5009 0.0050 0.0000 -0.8650 -0.0089 0.0000 0.0000 -0.0135 -0.0120 -0.0206 25. (1.91147) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.9995 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0256 0.0148 0.0000 0.0000 0.0000 26. (1.98468) LP ( 1)Br 4 s( 82.30%)p 0.22( 17.70%) 0.9072 0.0013 0.0000 0.0000 0.0000 0.0000 0.4207 0.0017 27. (1.94328) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0086 0.0000 0.0000 28. (1.90472) LP ( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 -0.0120 0.0000 0.0000 0.0000 0.0000 29. (0.02345) RY*( 1)Al 1 s( 0.00%)p 1.00( 19.29%)d 4.18( 80.71%) 0.0000 0.0000 -0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2105 -0.3854 0.0000 0.0000 0.0000 0.4499 0.7776 30. (0.02166) RY*( 2)Al 1 s( 0.00%)p 1.00( 18.80%)d 4.32( 81.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1988 0.3854 0.0000 0.0000 0.0000 0.0000 0.0000 0.9011 0.0000 0.0000 31. (0.00800) RY*( 3)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 32. (0.00724) RY*( 4)Al 1 s( 0.00%)p 1.00( 0.95%)d99.99( 99.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0041 0.0972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9953 0.0000 0.0000 0.0000 33. (0.00342) RY*( 5)Al 1 s( 0.58%)p99.99( 84.23%)d26.31( 15.19%) 0.0000 0.0000 0.0020 0.0760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0157 0.9176 0.0000 0.0000 0.0000 0.1899 0.3404 34. (0.00223) RY*( 6)Al 1 s( 0.00%)p 1.00( 84.87%)d 0.18( 15.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0222 0.9210 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3890 0.0000 0.0000 35. (0.00010) RY*( 7)Al 1 s( 94.66%)p 0.00( 0.44%)d 0.05( 4.91%) 36. (0.00004) RY*( 8)Al 1 s( 5.24%)p 0.01( 0.04%)d18.07( 94.72%) 37. (0.00001) RY*( 9)Al 1 s( 0.00%)p 1.00( 99.05%)d 0.01( 0.95%) 38. (0.00044) RY*( 1)Cl 2 s( 72.32%)p 0.29( 21.18%)d 0.09( 6.50%) 0.0000 0.0000 -0.0006 0.8504 0.0000 0.0000 0.0000 0.0000 0.0037 -0.3913 0.0000 0.0004 0.2423 0.0000 0.0000 -0.1737 -0.0837 -0.1668 39. (0.00016) RY*( 2)Cl 2 s( 0.00%)p 1.00( 88.58%)d 0.13( 11.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0032 0.9412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2753 -0.1959 0.0000 0.0000 0.0000 40. (0.00015) RY*( 3)Cl 2 s( 0.05%)p37.42( 1.75%)d99.99( 98.20%) 0.0000 0.0000 -0.0006 0.0216 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.1251 0.0000 -0.0233 -0.0343 0.0000 0.0000 -0.5474 0.3831 0.7318 41. (0.00006) RY*( 4)Cl 2 s( 0.33%)p74.00( 24.42%)d99.99( 75.25%) 42. (0.00004) RY*( 5)Cl 2 s( 0.20%)p99.99( 97.52%)d11.40( 2.28%) 43. (0.00001) RY*( 6)Cl 2 s( 0.00%)p 1.00( 3.55%)d27.19( 96.45%) 44. (0.00000) RY*( 7)Cl 2 s( 18.16%)p 0.99( 18.04%)d 3.51( 63.80%) 45. (0.00001) RY*( 8)Cl 2 s( 8.97%)p 4.17( 37.43%)d 5.97( 53.60%) 46. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 1.00( 7.96%)d11.57( 92.04%) 47. (0.00044) RY*( 1)Cl 3 s( 72.32%)p 0.29( 21.18%)d 0.09( 6.50%) 0.0000 0.0000 -0.0006 0.8504 0.0000 0.0000 0.0000 0.0000 -0.0037 0.3913 0.0000 0.0004 0.2423 0.0000 0.0000 0.1737 -0.0837 -0.1668 48. (0.00016) RY*( 2)Cl 3 s( 0.00%)p 1.00( 88.58%)d 0.13( 11.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0032 0.9412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2753 -0.1959 0.0000 0.0000 0.0000 49. (0.00015) RY*( 3)Cl 3 s( 0.05%)p37.42( 1.75%)d99.99( 98.20%) 0.0000 0.0000 -0.0006 0.0216 0.0000 0.0000 0.0000 0.0000 0.0119 0.1251 0.0000 -0.0233 -0.0343 0.0000 0.0000 0.5474 0.3831 0.7318 50. (0.00006) RY*( 4)Cl 3 s( 0.33%)p74.00( 24.42%)d99.99( 75.25%) 51. (0.00004) RY*( 5)Cl 3 s( 0.20%)p99.99( 97.52%)d11.40( 2.28%) 52. (0.00001) RY*( 6)Cl 3 s( 0.00%)p 1.00( 3.55%)d27.19( 96.45%) 53. (0.00000) RY*( 7)Cl 3 s( 18.16%)p 0.99( 18.04%)d 3.51( 63.80%) 54. (0.00001) RY*( 8)Cl 3 s( 8.97%)p 4.17( 37.43%)d 5.97( 53.60%) 55. (0.00000) RY*( 9)Cl 3 s( 0.00%)p 1.00( 7.96%)d11.57( 92.04%) 56. (0.00008) RY*( 1)Br 4 s( 36.79%)p 1.72( 63.21%) 57. (0.00005) RY*( 2)Br 4 s( 0.00%)p 1.00(100.00%) 58. (0.00001) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 59. (0.00001) RY*( 4)Br 4 s( 63.22%)p 0.58( 36.78%) 60. (0.07555) BD*( 1)Al 1 -Cl 2 ( 82.66%) 0.9092*Al 1 s( 33.26%)p 1.93( 64.09%)d 0.08( 2.65%) 0.0000 0.0000 -0.5767 0.0057 0.0000 0.0000 0.0000 0.0000 -0.6928 0.0405 0.0000 0.3983 -0.0262 0.0000 0.0000 0.1355 0.0757 0.0488 ( 17.34%) -0.4164*Cl 2 s( 24.56%)p 3.06( 75.16%)d 0.01( 0.28%) 0.0000 0.0000 -0.4956 -0.0051 0.0000 0.0000 0.0000 0.0000 0.7480 -0.0236 0.0000 -0.4373 0.0137 0.0000 0.0000 0.0405 0.0338 0.0071 61. (0.07555) BD*( 1)Al 1 -Cl 3 ( 82.66%) 0.9092*Al 1 s( 33.26%)p 1.93( 64.09%)d 0.08( 2.65%) 0.0000 0.0000 0.5767 -0.0057 0.0000 0.0000 0.0000 0.0000 -0.6928 0.0405 0.0000 -0.3983 0.0262 0.0000 0.0000 0.1355 -0.0757 -0.0488 ( 17.34%) -0.4164*Cl 3 s( 24.56%)p 3.06( 75.16%)d 0.01( 0.28%) 0.0000 0.0000 0.4956 0.0051 0.0000 0.0000 0.0000 0.0000 0.7480 -0.0236 0.0000 0.4373 -0.0137 0.0000 0.0000 0.0405 -0.0338 -0.0071 62. (0.07141) BD*( 1)Al 1 -Br 4 ( 79.04%) 0.8890*Al 1 s( 33.01%)p 1.94( 64.15%)d 0.09( 2.85%) 0.0000 0.0000 -0.5744 -0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7988 0.0584 0.0000 0.0000 0.0000 -0.0477 -0.1618 ( 20.96%) -0.4578*Br 4 s( 17.69%)p 4.65( 82.31%) -0.4206 0.0032 0.0000 0.0000 0.0000 0.0000 0.9069 0.0269 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 ======================================================================================== 19. LP*( 1)Al 1 -- -- 90.0 0.0 -- -- -- -- 21. LP ( 2)Cl 2 -- -- 149.9 270.0 -- -- -- -- 22. LP ( 3)Cl 2 -- -- 90.0 0.0 -- -- -- -- 24. LP ( 2)Cl 3 -- -- 149.9 90.0 -- -- -- -- 25. LP ( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- 27. LP ( 2)Br 4 -- -- 90.0 90.0 -- -- -- -- 28. LP ( 3)Br 4 -- -- 90.0 0.0 -- -- -- -- 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 -Cl 2 / 30. RY*( 2)Al 1 0.73 1.22 0.027 1. BD ( 1)Al 1 -Cl 2 / 61. BD*( 1)Al 1 -Cl 3 1.83 0.81 0.035 1. BD ( 1)Al 1 -Cl 2 / 62. BD*( 1)Al 1 -Br 4 1.80 0.78 0.034 2. BD ( 1)Al 1 -Cl 3 / 30. RY*( 2)Al 1 0.73 1.22 0.027 2. BD ( 1)Al 1 -Cl 3 / 60. BD*( 1)Al 1 -Cl 2 1.83 0.81 0.035 2. BD ( 1)Al 1 -Cl 3 / 62. BD*( 1)Al 1 -Br 4 1.80 0.78 0.034 3. BD ( 1)Al 1 -Br 4 / 60. BD*( 1)Al 1 -Cl 2 3.27 0.66 0.042 3. BD ( 1)Al 1 -Br 4 / 61. BD*( 1)Al 1 -Cl 3 3.27 0.66 0.042 6. CR ( 3)Al 1 / 19. LP*( 1)Al 1 0.52 2.70 0.036 10. CR ( 2)Cl 2 / 30. RY*( 2)Al 1 1.19 10.40 0.100 10. CR ( 2)Cl 2 / 34. RY*( 6)Al 1 0.54 10.07 0.066 15. CR ( 2)Cl 3 / 30. RY*( 2)Al 1 1.19 10.40 0.100 15. CR ( 2)Cl 3 / 34. RY*( 6)Al 1 0.54 10.07 0.066 19. LP*( 1)Al 1 / 37. RY*( 9)Al 1 0.59 0.23 0.029 20. LP ( 1)Cl 2 / 29. RY*( 1)Al 1 0.52 1.44 0.025 20. LP ( 1)Cl 2 / 30. RY*( 2)Al 1 1.07 1.44 0.035 20. LP ( 1)Cl 2 / 34. RY*( 6)Al 1 0.71 1.11 0.025 20. LP ( 1)Cl 2 / 61. BD*( 1)Al 1 -Cl 3 0.78 1.03 0.026 20. LP ( 1)Cl 2 / 62. BD*( 1)Al 1 -Br 4 0.87 1.00 0.027 21. LP ( 2)Cl 2 / 29. RY*( 1)Al 1 2.78 0.87 0.044 21. LP ( 2)Cl 2 / 30. RY*( 2)Al 1 0.57 0.87 0.020 21. LP ( 2)Cl 2 / 56. RY*( 1)Br 4 0.63 8.73 0.067 21. LP ( 2)Cl 2 / 59. RY*( 4)Br 4 0.61 11.32 0.075 21. LP ( 2)Cl 2 / 61. BD*( 1)Al 1 -Cl 3 5.58 0.46 0.046 21. LP ( 2)Cl 2 / 62. BD*( 1)Al 1 -Br 4 5.97 0.44 0.046 22. LP ( 3)Cl 2 / 19. LP*( 1)Al 1 17.90 0.26 0.063 22. LP ( 3)Cl 2 / 31. RY*( 3)Al 1 1.97 0.80 0.036 22. LP ( 3)Cl 2 / 32. RY*( 4)Al 1 0.76 0.77 0.022 23. LP ( 1)Cl 3 / 29. RY*( 1)Al 1 0.52 1.44 0.025 23. LP ( 1)Cl 3 / 30. RY*( 2)Al 1 1.07 1.44 0.035 23. LP ( 1)Cl 3 / 34. RY*( 6)Al 1 0.71 1.11 0.025 23. LP ( 1)Cl 3 / 60. BD*( 1)Al 1 -Cl 2 0.78 1.03 0.026 23. LP ( 1)Cl 3 / 62. BD*( 1)Al 1 -Br 4 0.87 1.00 0.027 24. LP ( 2)Cl 3 / 29. RY*( 1)Al 1 2.78 0.87 0.044 24. LP ( 2)Cl 3 / 30. RY*( 2)Al 1 0.57 0.87 0.020 24. LP ( 2)Cl 3 / 56. RY*( 1)Br 4 0.63 8.73 0.067 24. LP ( 2)Cl 3 / 59. RY*( 4)Br 4 0.61 11.32 0.075 24. LP ( 2)Cl 3 / 60. BD*( 1)Al 1 -Cl 2 5.58 0.46 0.046 24. LP ( 2)Cl 3 / 62. BD*( 1)Al 1 -Br 4 5.97 0.44 0.046 25. LP ( 3)Cl 3 / 19. LP*( 1)Al 1 17.90 0.26 0.063 25. LP ( 3)Cl 3 / 31. RY*( 3)Al 1 1.97 0.80 0.036 25. LP ( 3)Cl 3 / 32. RY*( 4)Al 1 0.76 0.77 0.022 26. LP ( 1)Br 4 / 29. RY*( 1)Al 1 1.23 1.18 0.034 26. LP ( 1)Br 4 / 33. RY*( 5)Al 1 1.04 0.89 0.027 26. LP ( 1)Br 4 / 56. RY*( 1)Br 4 0.61 9.03 0.066 26. LP ( 1)Br 4 / 59. RY*( 4)Br 4 0.62 11.62 0.076 26. LP ( 1)Br 4 / 60. BD*( 1)Al 1 -Cl 2 0.63 0.77 0.020 26. LP ( 1)Br 4 / 61. BD*( 1)Al 1 -Cl 3 0.63 0.77 0.020 27. LP ( 2)Br 4 / 30. RY*( 2)Al 1 1.67 0.84 0.034 27. LP ( 2)Br 4 / 60. BD*( 1)Al 1 -Cl 2 5.01 0.43 0.042 27. LP ( 2)Br 4 / 61. BD*( 1)Al 1 -Cl 3 5.01 0.43 0.042 28. LP ( 3)Br 4 / 19. LP*( 1)Al 1 17.06 0.23 0.058 28. LP ( 3)Br 4 / 32. RY*( 4)Al 1 1.81 0.74 0.033 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (AlCl2Br) 1. BD ( 1)Al 1 -Cl 2 1.98042 -0.68578 61(g),62(g),30(g) 2. BD ( 1)Al 1 -Cl 3 1.98042 -0.68578 60(g),62(g),30(g) 3. BD ( 1)Al 1 -Br 4 1.97421 -0.53710 60(g),61(g) 4. CR ( 1)Al 1 2.00000 -55.20148 5. CR ( 2)Al 1 1.99990 -5.15041 6. CR ( 3)Al 1 1.99986 -2.79336 19(g) 7. CR ( 4)Al 1 1.99996 -2.78571 8. CR ( 5)Al 1 1.99996 -2.78669 9. CR ( 1)Cl 2 2.00000 -100.82533 10. CR ( 2)Cl 2 1.99979 -9.86734 30(v),34(v) 11. CR ( 3)Cl 2 1.99999 -7.22528 12. CR ( 4)Cl 2 1.99995 -7.22791 13. CR ( 5)Cl 2 1.99998 -7.22565 14. CR ( 1)Cl 3 2.00000 -100.82533 15. CR ( 2)Cl 3 1.99979 -9.86734 30(v),34(v) 16. CR ( 3)Cl 3 1.99999 -7.22528 17. CR ( 4)Cl 3 1.99995 -7.22791 18. CR ( 5)Cl 3 1.99998 -7.22565 19. LP*( 1)Al 1 0.25686 -0.08893 37(g) 20. LP ( 1)Cl 2 1.98706 -0.90785 30(v),62(v),61(v),34(v) 29(v) 21. LP ( 2)Cl 2 1.94434 -0.34332 62(v),61(v),29(v),56(r) 59(r),30(v) 22. LP ( 3)Cl 2 1.91147 -0.34671 19(v),31(v),32(v) 23. LP ( 1)Cl 3 1.98706 -0.90785 30(v),62(v),60(v),34(v) 29(v) 24. LP ( 2)Cl 3 1.94434 -0.34332 62(v),60(v),29(v),56(r) 59(r),30(v) 25. LP ( 3)Cl 3 1.91147 -0.34671 19(v),31(v),32(v) 26. LP ( 1)Br 4 1.98468 -0.64800 29(v),33(v),60(v),61(v) 59(g),56(g) 27. LP ( 2)Br 4 1.94328 -0.31239 60(v),61(v),30(v) 28. LP ( 3)Br 4 1.90472 -0.31542 19(v),32(v) 29. RY*( 1)Al 1 0.02345 0.52744 30. RY*( 2)Al 1 0.02166 0.53151 31. RY*( 3)Al 1 0.00800 0.45699 32. RY*( 4)Al 1 0.00724 0.42452 33. RY*( 5)Al 1 0.00342 0.24162 34. RY*( 6)Al 1 0.00223 0.20620 35. RY*( 7)Al 1 0.00010 0.12303 36. RY*( 8)Al 1 0.00004 0.52541 37. RY*( 9)Al 1 0.00001 0.14320 38. RY*( 1)Cl 2 0.00044 0.75910 39. RY*( 2)Cl 2 0.00016 0.49245 40. RY*( 3)Cl 2 0.00015 0.85618 41. RY*( 4)Cl 2 0.00006 0.74829 42. RY*( 5)Cl 2 0.00004 0.52788 43. RY*( 6)Cl 2 0.00001 0.84568 44. RY*( 7)Cl 2 0.00000 0.73044 45. RY*( 8)Cl 2 0.00001 0.70645 46. RY*( 9)Cl 2 0.00000 0.85046 47. RY*( 1)Cl 3 0.00044 0.75910 48. RY*( 2)Cl 3 0.00016 0.49245 49. RY*( 3)Cl 3 0.00015 0.85618 50. RY*( 4)Cl 3 0.00006 0.74829 51. RY*( 5)Cl 3 0.00004 0.52788 52. RY*( 6)Cl 3 0.00001 0.84568 53. RY*( 7)Cl 3 0.00000 0.73044 54. RY*( 8)Cl 3 0.00001 0.70645 55. RY*( 9)Cl 3 0.00000 0.85046 56. RY*( 1)Br 4 0.00008 8.38383 57. RY*( 2)Br 4 0.00005 0.52819 58. RY*( 3)Br 4 0.00001 0.55809 59. RY*( 4)Br 4 0.00001 10.97200 60. BD*( 1)Al 1 -Cl 2 0.07555 0.12002 61. BD*( 1)Al 1 -Cl 3 0.07555 0.12002 62. BD*( 1)Al 1 -Br 4 0.07141 0.09302 ------------------------------- Total Lewis 81.45259 ( 99.3324%) Valence non-Lewis 0.47938 ( 0.5846%) Rydberg non-Lewis 0.06803 ( 0.0830%) ------------------------------- Total unit 1 82.00000 (100.0000%) Charge unit 1 0.00000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.4227 -0.0030 -0.0024 -0.0022 2.8334 2.9165 Low frequencies --- 120.5196 133.8366 185.7806 Diagonal vibrational polarizability: 25.8668853 23.1948884 26.7081879 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 B2 A1 B1 Frequencies -- 120.5194 133.8366 185.7806 Red. masses -- 37.6510 39.5743 28.4742 Frc consts -- 0.3222 0.4177 0.5790 IR Inten -- 5.3388 6.3616 33.1751 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.47 0.00 0.00 0.00 -0.25 0.93 0.00 0.00 2 17 0.00 -0.18 0.55 0.00 0.42 0.48 -0.25 0.00 0.00 3 17 0.00 -0.18 -0.55 0.00 -0.42 0.48 -0.25 0.00 0.00 4 35 0.00 0.32 0.00 0.00 0.00 -0.34 -0.10 0.00 0.00 4 5 6 A1 A1 B2 Frequencies -- 313.4539 551.7665 613.4094 Red. masses -- 39.6017 29.7099 29.1675 Frc consts -- 2.2925 5.3292 6.4662 IR Inten -- 6.5328 173.7815 186.0079 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.39 0.00 0.00 0.88 0.00 0.85 0.00 2 17 0.00 0.54 -0.26 0.00 0.27 -0.18 0.00 -0.32 0.18 3 17 0.00 -0.54 -0.26 0.00 -0.27 -0.18 0.00 -0.32 -0.18 4 35 0.00 0.00 0.37 0.00 0.00 -0.14 0.00 -0.01 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 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 35 and mass 78.91834 Molecular mass: 175.83758 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 816.667511496.391382313.05889 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10606 0.05788 0.03745 Rotational constants (GHZ): 2.20988 1.20606 0.78024 Zero-point vibrational energy 11476.8 (Joules/Mol) 2.74301 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 173.40 192.56 267.30 450.99 793.87 (Kelvin) 882.56 Zero-point correction= 0.004371 (Hartree/Particle) Thermal correction to Energy= 0.009900 Thermal correction to Enthalpy= 0.010844 Thermal correction to Gibbs Free Energy= -0.027172 Sum of electronic and zero-point Energies= -1176.185766 Sum of electronic and thermal Energies= -1176.180237 Sum of electronic and thermal Enthalpies= -1176.179293 Sum of electronic and thermal Free Energies= -1176.217309 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.212 15.460 80.012 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.400 Rotational 0.889 2.981 28.049 Vibrational 4.435 9.498 10.563 Vibration 1 0.609 1.932 3.092 Vibration 2 0.613 1.920 2.890 Vibration 3 0.632 1.859 2.270 Vibration 4 0.701 1.648 1.344 Vibration 5 0.907 1.136 0.541 Vibration 6 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.315043D+13 12.498370 28.778560 Total V=0 0.322857D+15 14.509011 33.408232 Vib (Bot) 0.114233D+00 -0.942208 -2.169514 Vib (Bot) 1 0.169544D+01 0.229281 0.527940 Vib (Bot) 2 0.152176D+01 0.182345 0.419865 Vib (Bot) 3 0.107893D+01 0.032993 0.075970 Vib (Bot) 4 0.602042D+00 -0.220373 -0.507428 Vib (Bot) 5 0.283936D+00 -0.546780 -1.259007 Vib (Bot) 6 0.240063D+00 -0.619675 -1.426854 Vib (V=0) 0.117067D+02 1.068433 2.460158 Vib (V=0) 1 0.226763D+01 0.355571 0.818733 Vib (V=0) 2 0.210179D+01 0.322590 0.742791 Vib (V=0) 3 0.168916D+01 0.227670 0.524229 Vib (V=0) 4 0.128259D+01 0.108089 0.248885 Vib (V=0) 5 0.107500D+01 0.031407 0.072316 Vib (V=0) 6 0.105464D+01 0.023106 0.053203 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.916480D+08 7.962123 18.333465 Rotational 0.300923D+06 5.478455 12.614609 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 0.000000624 2 17 0.000000000 0.000000077 -0.000000030 3 17 0.000000000 -0.000000077 -0.000000030 4 35 0.000000000 0.000000000 -0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000624 RMS 0.000000245 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.02901 Y1 0.00000 0.26059 Z1 0.00000 0.00000 0.22870 X2 -0.00993 0.00000 0.00000 0.00341 Y2 0.00000 -0.12567 0.06650 0.00000 0.13444 Z2 0.00000 0.06706 -0.04996 0.00000 -0.07107 X3 -0.00993 0.00000 0.00000 0.00340 0.00000 Y3 0.00000 -0.12567 -0.06650 0.00000 -0.00874 Z3 0.00000 -0.06706 -0.04996 0.00000 0.00184 X4 -0.00914 0.00000 0.00000 0.00312 0.00000 Y4 0.00000 -0.00926 0.00000 0.00000 -0.00004 Z4 0.00000 0.00000 -0.12879 0.00000 0.00273 Z2 X3 Y3 Z3 X4 Z2 0.05242 X3 0.00000 0.00341 Y3 -0.00184 0.00000 0.13444 Z3 0.00284 0.00000 0.07107 0.05242 X4 0.00000 0.00312 0.00000 0.00000 0.00289 Y4 0.00586 0.00000 -0.00004 -0.00586 0.00000 Z4 -0.00531 0.00000 -0.00273 -0.00531 0.00000 Y4 Z4 Y4 0.00934 Z4 0.00000 0.13940 ITU= 0 Eigenvalues --- 0.02259 0.02708 0.03821 0.16767 0.36868 Eigenvalues --- 0.42046 Angle between quadratic step and forces= 34.12 degrees. ClnCor: largest displacement from symmetrization is 9.62D-13 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 5.69D-29 for atom 4. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -1.01111 0.00000 0.00000 0.00000 0.00000 -1.01111 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.41717 0.00000 0.00000 0.00000 0.00000 3.41717 Z2 -2.98709 0.00000 0.00000 0.00000 0.00000 -2.98709 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -3.41717 0.00000 0.00000 0.00000 0.00000 -3.41717 Z3 -2.98709 0.00000 0.00000 0.00000 0.00000 -2.98709 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 3.27730 0.00000 0.00000 0.00000 0.00000 3.27730 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-1.201176D-12 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-131|Freq|RB3LYP|Gen|Al1Br1Cl2|ARD16|18-May- 2018|0||# freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseu do=read||Monomer||0,1|Al,0.,0.,-0.535055|Cl,0.,1.80829,-1.580701|Cl,0. ,-1.80829,-1.580701|Br,0.,0.,1.734273||Version=EM64W-G09RevD.01|State= 1-A1|HF=-1176.190137|RMSD=4.556e-009|RMSF=2.453e-007|ZeroPoint=0.00437 13|Thermal=0.0099|Dipole=0.,0.,-0.0445591|DipoleDeriv=0.8702908,0.,0., 0.,2.014072,0.,0.,0.,2.0580007,-0.2943403,0.,0.,0.,-0.8370573,0.298048 7,0.,0.2772662,-0.5787619,-0.2943403,0.,0.,0.,-0.8370572,-0.2980487,0. ,-0.2772662,-0.5787619,-0.2816101,0.,0.,0.,-0.3399575,0.,0.,0.,-0.9004 77|Polar=32.50581,0.,55.4026386,0.,0.,65.7368383|PG=C02V [C2(Al1Br1),S GV(Cl2)]|NImag=0||0.02900778,0.,0.26059019,0.,0.,0.22870329,-0.0099330 5,0.,0.,0.00340972,0.,-0.12566603,0.06649709,0.,0.13444163,0.,0.067055 28,-0.04995637,0.,-0.07107265,0.05241800,-0.00993305,0.,0.,0.00339910, 0.,0.,0.00340972,0.,-0.12566603,-0.06649709,0.,-0.00873571,-0.00184397 ,0.,0.13444163,0.,-0.06705528,-0.04995637,0.,0.00184397,0.00284383,0., 0.07107265,0.05241800,-0.00914168,0.,0.,0.00312422,0.,0.,0.00312422,0. ,0.,0.00289324,0.,-0.00925813,0.,0.,-0.00003988,0.00586134,0.,-0.00003 988,-0.00586134,0.,0.00933790,0.,0.,-0.12879055,0.,0.00273159,-0.00530 546,0.,-0.00273159,-0.00530546,0.,0.,0.13940147||0.,0.,-0.00000062,0., -0.00000008,0.00000003,0.,0.00000008,0.00000003,0.,0.,0.00000056|||@ IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY Job cpu time: 0 days 0 hours 1 minutes 21.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri May 18 15:38:21 2018.