Entering Link 1 = C:\G03W\l1.exe PID= 2700. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 31-Jan-2011 ****************************************** %chk=D:\Computational Lab\Mod 2\tlbr3_freq.chk %mem=6MW %nprocshared=1 Will use up to 1 processors via shared memory. ----------------------------------------------------- # freq b3lyp/lanl2dz geom=connectivity pop=(full,nbo) ----------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 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=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------- TlBr3 Frequency --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Tl 0. 0. 0. Br 0. 2.65095 0. Br 2.29579 -1.32548 0. Br -2.29579 -1.32548 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 81 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.650953 0.000000 3 35 0 2.295792 -1.325476 0.000000 4 35 0 -2.295792 -1.325476 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Tl 0.000000 2 Br 2.650953 0.000000 3 Br 2.650952 4.591585 0.000000 4 Br 2.650952 4.591585 4.591584 0.000000 Stoichiometry Br3Tl Framework group C3H[O(Tl),SGH(Br3)] Deg. of freedom 1 Full point group C3H Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 81 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.650953 0.000000 3 35 0 2.295792 -1.325476 0.000000 4 35 0 -2.295792 -1.325476 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6074968 0.6074968 0.3037484 Standard basis: LANL2DZ (5D, 7F) There are 30 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 66 primitive gaussians, 44 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 71.4372982269 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 378. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 42 RedAO= T NBF= 30 12 NBsUse= 42 1.00D-06 NBFU= 30 12 Defaulting to unpruned grid for atomic number 81. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.44D-02 ExpMax= 8.65D+00 ExpMxC= 8.65D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 81. Initial guess orbital symmetries: Occupied (E') (E') (A') (E") (E") (E') (E') (A') (A') (E') (E') (A") (E') (E') (E") (E") (A') Virtual (A') (A") (E') (E') (E') (E') (A") (A') (E") (E") (E') (E') (A') (E') (E') (A') (A") (A') (E") (E") (E') (E') (A') (E') (E') The electronic state of the initial guess is 1-A'. 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. Keep R1 integrals in memory in canonical form, NReq= 2246799. Defaulting to unpruned grid for atomic number 81. SCF Done: E(RB+HF-LYP) = -91.2181285074 A.U. after 11 cycles Convg = 0.4892D-09 -V/T = 2.9656 S**2 = 0.0000 Range of M.O.s used for correlation: 1 42 NBasis= 42 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 42 NOA= 17 NOB= 17 NVA= 25 NVB= 25 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 378. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 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 doing MaxLOS=2. Defaulting to unpruned grid for atomic number 81. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1310936. Defaulting to unpruned grid for atomic number 81. There are 9 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 8 vectors were produced by pass 5. 3 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 9.21D-16 Conv= 1.00D-12. Inverted reduced A of dimension 58 with in-core refinement. Isotropic polarizability for W= 0.000000 87.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A') (E") (E") (A') (E') (E') (A') (E') (E') (A") (E") (E") (E') (E') (A') Virtual (A') (A") (E') (E') (A") (E') (E') (E") (E") (E') (E') (A') (A') (E') (E') (A") (E") (E") (A') (E') (E') (A') (A') (E') (E') The electronic state is 1-A'. Alpha occ. eigenvalues -- -0.86511 -0.86511 -0.86089 -0.85379 -0.85379 Alpha occ. eigenvalues -- -0.76896 -0.75847 -0.75847 -0.46888 -0.35597 Alpha occ. eigenvalues -- -0.35597 -0.32778 -0.31487 -0.31487 -0.31482 Alpha occ. eigenvalues -- -0.31482 -0.31093 Alpha virt. eigenvalues -- -0.18786 -0.08859 -0.00119 -0.00119 0.13191 Alpha virt. eigenvalues -- 0.14340 0.14340 0.48263 0.48263 0.51710 Alpha virt. eigenvalues -- 0.51710 0.51920 0.53229 0.54091 0.54091 Alpha virt. eigenvalues -- 0.56384 1.27974 1.27974 1.28964 1.31982 Alpha virt. eigenvalues -- 1.31982 8.40911 17.75949 18.29790 18.29790 Molecular Orbital Coefficients 1 2 3 4 5 (E')--O (E')--O (A')--O (E")--O (E")--O EIGENVALUES -- -0.86511 -0.86511 -0.86089 -0.85379 -0.85379 1 1 Tl 1S 0.00000 0.00000 -0.01203 0.00000 0.00000 2 2S 0.00000 0.00000 -0.01042 0.00000 0.00000 3 3PX -0.00201 -0.01430 0.00000 0.00000 0.00000 4 3PY -0.01430 0.00201 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PX 0.00193 0.01374 0.00000 0.00000 0.00000 7 4PY 0.01374 -0.00193 0.00000 0.00000 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 5D 0 0.00000 0.00000 0.61912 0.00000 0.00000 10 5D+1 0.00000 0.00000 0.00000 -0.13624 0.63065 11 5D-1 0.00000 0.00000 0.00000 0.63065 0.13624 12 5D+2 0.60724 -0.08539 0.00000 0.00000 0.00000 13 5D-2 0.08539 0.60724 0.00000 0.00000 0.00000 14 6D 0 0.00000 0.00000 0.46285 0.00000 0.00000 15 6D+1 0.00000 0.00000 0.00000 -0.10101 0.46757 16 6D-1 0.00000 0.00000 0.00000 0.46757 0.10101 17 6D+2 0.45623 -0.06415 0.00000 0.00000 0.00000 18 6D-2 0.06415 0.45623 0.00000 0.00000 0.00000 19 2 Br 1S -0.05589 0.00786 -0.03699 0.00000 0.00000 20 2S -0.15166 0.02133 -0.09814 0.00000 0.00000 21 3PX 0.00077 0.00547 0.00000 0.00000 0.00000 22 3PY 0.03882 -0.00546 0.02449 0.00000 0.00000 23 3PZ 0.00000 0.00000 0.00000 0.00506 0.00109 24 4PX 0.00177 0.01262 0.00000 0.00000 0.00000 25 4PY 0.02229 -0.00313 0.01602 0.00000 0.00000 26 4PZ 0.00000 0.00000 0.00000 0.01705 0.00368 27 3 Br 1S 0.02114 -0.05233 -0.03699 0.00000 0.00000 28 2S 0.05736 -0.14200 -0.09814 0.00000 0.00000 29 3PX -0.01016 0.03251 0.02121 0.00000 0.00000 30 3PY 0.01177 -0.01638 -0.01225 0.00000 0.00000 31 3PZ 0.00000 0.00000 0.00000 -0.00348 0.00383 32 4PX -0.00139 0.02046 0.01387 0.00000 0.00000 33 4PY 0.01445 -0.00630 -0.00801 0.00000 0.00000 34 4PZ 0.00000 0.00000 0.00000 -0.01172 0.01293 35 4 Br 1S 0.03475 0.04447 -0.03699 0.00000 0.00000 36 2S 0.09430 0.12068 -0.09814 0.00000 0.00000 37 3PX 0.01873 0.02845 -0.02121 0.00000 0.00000 38 3PY 0.01583 0.01250 -0.01225 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00158 -0.00493 40 4PX 0.00698 0.01928 -0.01387 0.00000 0.00000 41 4PY 0.01562 0.00207 -0.00801 0.00000 0.00000 42 4PZ 0.00000 0.00000 0.00000 -0.00534 -0.01661 6 7 8 9 10 (A')--O (E')--O (E')--O (A')--O (E')--O EIGENVALUES -- -0.76896 -0.75847 -0.75847 -0.46888 -0.35597 1 1 Tl 1S 0.05603 0.00000 0.00000 0.24918 0.00000 2 2S 0.10244 0.00000 0.00000 0.53573 0.00000 3 3PX 0.00000 -0.04494 -0.02232 0.00000 -0.24968 4 3PY 0.00000 -0.02232 0.04494 0.00000 0.02810 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PX 0.00000 -0.00124 -0.00061 0.00000 -0.00437 7 4PY 0.00000 -0.00061 0.00124 0.00000 0.00049 8 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 5D 0 0.17649 0.00000 0.00000 0.02905 0.00000 10 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 11 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 12 5D+2 0.00000 -0.08350 0.16811 0.00000 0.00686 13 5D-2 0.00000 -0.16811 -0.08350 0.00000 -0.06094 14 6D 0 0.12111 0.00000 0.00000 0.00810 0.00000 15 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 6D+2 0.00000 -0.05699 0.11473 0.00000 0.00257 18 6D-2 0.00000 -0.11473 -0.05699 0.00000 -0.02285 19 2 Br 1S 0.15414 -0.10004 0.20141 -0.05608 -0.00395 20 2S 0.40528 -0.26589 0.53531 -0.18888 -0.01301 21 3PX 0.00000 -0.00339 -0.00168 0.00000 -0.13122 22 3PY -0.03095 0.01520 -0.03061 -0.16874 -0.04393 23 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 4PX 0.00000 -0.00363 -0.00181 0.00000 -0.12609 25 4PY -0.01522 0.00754 -0.01518 -0.11292 -0.03665 26 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 3 Br 1S 0.15414 -0.12441 -0.18734 -0.05608 0.03234 28 2S 0.40528 -0.33065 -0.49792 -0.18888 0.10664 29 3PX -0.02680 0.01480 0.02570 -0.14613 0.28533 30 3PY 0.01547 -0.01218 -0.01242 0.08437 -0.22572 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PX -0.01318 0.00643 0.01335 -0.09779 0.23470 33 4PY 0.00761 -0.00761 -0.00512 0.05646 -0.19412 34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4 Br 1S 0.15414 0.22445 -0.01407 -0.05608 -0.02839 36 2S 0.40528 0.59654 -0.03739 -0.18888 -0.09363 37 3PX 0.02680 0.02942 -0.00374 0.14613 0.23449 38 3PY 0.01547 0.01726 0.00220 0.08437 0.22591 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PX 0.01318 0.01452 -0.00294 0.09779 0.19067 41 4PY 0.00761 0.00868 0.00297 0.05646 0.19707 42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (E')--O (A")--O (E")--O (E")--O (E')--O EIGENVALUES -- -0.35597 -0.32778 -0.31487 -0.31487 -0.31482 1 1 Tl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3PX -0.02810 0.00000 0.00000 0.00000 -0.01019 4 3PY -0.24968 0.00000 0.00000 0.00000 -0.00800 5 3PZ 0.00000 0.14167 0.00000 0.00000 0.00000 6 4PX -0.00049 0.00000 0.00000 0.00000 0.04862 7 4PY -0.00437 0.00000 0.00000 0.00000 0.03820 8 4PZ 0.00000 0.08432 0.00000 0.00000 0.00000 9 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 10 5D+1 0.00000 0.00000 -0.04896 -0.00545 0.00000 11 5D-1 0.00000 0.00000 0.00545 -0.04896 0.00000 12 5D+2 -0.06094 0.00000 0.00000 0.00000 -0.04919 13 5D-2 -0.00686 0.00000 0.00000 0.00000 -0.06262 14 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 6D+1 0.00000 0.00000 -0.01553 -0.00173 0.00000 16 6D-1 0.00000 0.00000 0.00173 -0.01553 0.00000 17 6D+2 -0.02285 0.00000 0.00000 0.00000 -0.01748 18 6D-2 -0.00257 0.00000 0.00000 0.00000 -0.02225 19 2 Br 1S 0.03506 0.00000 0.00000 0.00000 0.00069 20 2S 0.11562 0.00000 0.00000 0.00000 -0.00720 21 3PX -0.01477 0.00000 0.00000 0.00000 0.32999 22 3PY 0.39029 0.00000 0.00000 0.00000 0.09810 23 3PZ 0.00000 0.30082 -0.04934 0.44363 0.00000 24 4PX -0.01419 0.00000 0.00000 0.00000 0.31755 25 4PY 0.32562 0.00000 0.00000 0.00000 0.09656 26 4PZ 0.00000 0.27862 -0.04919 0.44227 0.00000 27 3 Br 1S -0.01411 0.00000 0.00000 0.00000 0.00042 28 2S -0.04654 0.00000 0.00000 0.00000 -0.00434 29 3PX -0.19656 0.00000 0.00000 0.00000 0.24593 30 3PY -0.02626 0.00000 0.00000 0.00000 0.30773 31 3PZ 0.00000 0.30082 0.40887 -0.17909 0.00000 32 4PX -0.17165 0.00000 0.00000 0.00000 0.23778 33 4PY -0.03518 0.00000 0.00000 0.00000 0.29548 34 4PZ 0.00000 0.27862 0.40761 -0.17853 0.00000 35 4 Br 1S -0.02095 0.00000 0.00000 0.00000 -0.00111 36 2S -0.06908 0.00000 0.00000 0.00000 0.01154 37 3PX 0.25507 0.00000 0.00000 0.00000 0.10642 38 3PY 0.02458 0.00000 0.00000 0.00000 0.13012 39 3PZ 0.00000 0.30082 -0.35953 -0.26455 0.00000 40 4PX 0.21954 0.00000 0.00000 0.00000 0.10540 41 4PY 0.00885 0.00000 0.00000 0.00000 0.12694 42 4PZ 0.00000 0.27862 -0.35842 -0.26373 0.00000 16 17 18 19 20 (E')--O (A')--O (A')--V (A")--V (E')--V EIGENVALUES -- -0.31482 -0.31093 -0.18786 -0.08859 -0.00119 1 1 Tl 1S 0.00000 0.00000 0.23675 0.00000 0.00000 2 2S 0.00000 0.00001 0.76252 0.00000 0.00000 3 3PX 0.00800 0.00000 0.00000 0.00000 0.43259 4 3PY -0.01019 0.00000 0.00000 0.00000 0.24936 5 3PZ 0.00000 0.00000 0.00000 0.60322 0.00000 6 4PX -0.03820 0.00000 0.00000 0.00000 0.83366 7 4PY 0.04862 0.00000 0.00000 0.00000 0.48057 8 4PZ 0.00000 0.00000 0.00000 0.54214 0.00000 9 5D 0 0.00000 0.00000 -0.08338 0.00000 0.00000 10 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 11 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 12 5D+2 -0.06262 0.00000 0.00000 0.00000 -0.03375 13 5D-2 0.04919 0.00000 0.00000 0.00000 -0.05856 14 6D 0 0.00000 0.00000 -0.03320 0.00000 0.00000 15 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 6D+2 -0.02225 0.00000 0.00000 0.00000 -0.00737 18 6D-2 0.01748 0.00000 0.00000 0.00000 -0.01278 19 2 Br 1S 0.00088 0.00000 -0.03034 0.00000 -0.04402 20 2S -0.00917 0.00000 -0.13537 0.00000 -0.25270 21 3PX -0.25920 0.32145 0.00000 0.00000 -0.13338 22 3PY 0.12490 0.00000 0.29063 0.00000 0.07693 23 3PZ 0.00000 0.00000 0.00000 -0.13751 0.00000 24 4PX -0.24942 0.31216 0.00000 0.00000 -0.17188 25 4PY 0.12293 0.00000 0.35097 0.00000 0.17045 26 4PZ 0.00000 0.00000 0.00000 -0.18556 0.00000 27 3 Br 1S -0.00104 0.00000 -0.03034 0.00000 -0.04412 28 2S 0.01082 0.00000 -0.13537 0.00000 -0.25330 29 3PX -0.04957 -0.16073 0.25169 0.00000 0.00015 30 3PY 0.20896 -0.27839 -0.14531 0.00000 -0.15397 31 3PZ 0.00000 0.00000 0.00000 -0.13751 0.00000 32 4PX -0.05050 -0.15608 0.30395 0.00000 0.06209 33 4PY 0.20271 -0.27034 -0.17549 0.00000 -0.23417 34 4PZ 0.00000 0.00000 0.00000 -0.18556 0.00000 35 4 Br 1S 0.00016 0.00000 -0.03034 0.00000 0.08814 36 2S -0.00166 0.00000 -0.13537 0.00000 0.50600 37 3PX -0.22718 -0.16073 -0.25169 0.00000 0.13335 38 3PY 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2S 0.03263 0.01643 0.00000 0.03291 0.00445 37 3PX 0.01575 0.09288 0.00000 0.01478 0.08033 38 3PY 0.02423 0.08337 0.00000 0.02517 0.09116 39 3PZ 0.00000 0.00000 -0.01828 0.00000 0.00000 40 4PX 0.02638 0.08703 0.00000 0.02487 0.07306 41 4PY 0.03186 0.07956 0.00000 0.03232 0.08571 42 4PZ 0.00000 0.00000 -0.03109 0.00000 0.00000 26 27 28 29 30 26 4PZ 0.55191 27 3 Br 1S 0.00000 0.16656 28 2S 0.00000 0.44769 1.20788 29 3PX 0.00000 0.01373 0.05948 0.46677 30 3PY 0.00000 -0.00793 -0.03434 0.07334 0.55144 31 3PZ -0.03109 0.00000 0.00000 0.00000 0.00000 32 4PX 0.00000 0.01741 0.06290 0.40566 0.09676 33 4PY 0.00000 -0.01005 -0.03631 0.09676 0.51739 34 4PZ -0.04306 0.00000 0.00000 0.00000 0.00000 35 4 Br 1S 0.00000 0.00154 0.00623 0.00613 0.00375 36 2S 0.00000 0.00623 0.02473 0.03055 0.02004 37 3PX 0.00000 -0.00613 -0.03055 0.11717 -0.03433 38 3PY 0.00000 0.00375 0.02004 0.03433 -0.01805 39 3PZ -0.03109 0.00000 0.00000 0.00000 0.00000 40 4PX 0.00000 -0.00343 -0.02030 0.11775 -0.02088 41 4PY 0.00000 0.00568 0.02628 0.03427 -0.01181 42 4PZ -0.04306 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3PZ 0.57953 32 4PX 0.00000 0.35714 33 4PY 0.00000 0.11339 0.48809 34 4PZ 0.56507 0.00000 0.00000 0.55191 35 4 Br 1S 0.00000 0.00343 0.00568 0.00000 0.16656 36 2S 0.00000 0.02030 0.02628 0.00000 0.44769 37 3PX 0.00000 0.11775 -0.03428 0.00000 -0.01373 38 3PY 0.00000 0.02089 -0.01181 0.00000 -0.00793 39 3PZ -0.01828 0.00000 0.00000 -0.03109 0.00000 40 4PX 0.00000 0.11613 -0.02037 0.00000 -0.01741 41 4PY 0.00000 0.02037 -0.00555 0.00000 -0.01005 42 4PZ -0.03109 0.00000 0.00000 -0.04306 0.00000 36 37 38 39 40 36 2S 1.20788 37 3PX -0.05948 0.46676 38 3PY -0.03434 -0.07334 0.55145 39 3PZ 0.00000 0.00000 0.00000 0.57953 40 4PX -0.06289 0.40566 -0.09676 0.00000 0.35715 41 4PY -0.03632 -0.09676 0.51739 0.00000 -0.11340 42 4PZ 0.00000 0.00000 0.00000 0.56507 0.00000 41 42 41 4PY 0.48808 42 4PZ 0.00000 0.55191 Full Mulliken population analysis: 1 2 3 4 5 1 1 Tl 1S 0.13075 2 2S 0.20735 0.59522 3 3PX 0.00000 0.00000 0.13205 4 3PY 0.00000 0.00000 0.00000 0.13205 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.04014 6 4PX 0.00000 0.00000 0.00023 0.00000 0.00000 7 4PY 0.00000 0.00000 0.00000 0.00023 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.00000 0.01586 9 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 10 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 11 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 12 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 13 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Br 1S -0.00022 -0.00271 0.00000 0.00088 0.00000 20 2S -0.00398 -0.02449 0.00000 0.00170 0.00000 21 3PX 0.00000 0.00000 0.00256 0.00000 0.00000 22 3PY 0.00561 0.02183 0.00000 0.04343 0.00000 23 3PZ 0.00000 0.00000 0.00000 0.00000 0.00392 24 4PX 0.00000 0.00000 0.00912 0.00000 0.00000 25 4PY 0.01570 0.04523 0.00000 0.07486 0.00000 26 4PZ 0.00000 0.00000 0.00000 0.00000 0.01350 27 3 Br 1S -0.00022 -0.00271 0.00066 0.00022 0.00000 28 2S -0.00398 -0.02449 0.00128 0.00043 0.00000 29 3PX 0.00421 0.01637 0.02061 0.01260 0.00000 30 3PY 0.00140 0.00546 0.01260 0.00018 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00392 32 4PX 0.01178 0.03392 0.03282 0.02561 0.00000 33 4PY 0.00393 0.01131 0.02561 -0.00005 0.00000 34 4PZ 0.00000 0.00000 0.00000 0.00000 0.01350 35 4 Br 1S -0.00022 -0.00271 0.00066 0.00022 0.00000 36 2S -0.00398 -0.02449 0.00128 0.00043 0.00000 37 3PX 0.00421 0.01637 0.02061 0.01260 0.00000 38 3PY 0.00140 0.00546 0.01260 0.00018 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00392 40 4PX 0.01178 0.03392 0.03282 0.02561 0.00000 41 4PY 0.00393 0.01131 0.02561 -0.00005 0.00000 42 4PZ 0.00000 0.00000 0.00000 0.00000 0.01350 6 7 8 9 10 6 4PX 0.00807 7 4PY 0.00000 0.00807 8 4PZ 0.00000 0.00000 0.01422 9 5D 0 0.00000 0.00000 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0.00204 0.00000 0.00000 0.00000 31 3PZ 0.00000 0.00000 0.00474 0.00000 -0.00001 32 4PX -0.00198 0.00320 0.00000 0.00008 0.00000 33 4PY 0.00319 0.00730 0.00000 0.00003 0.00000 34 4PZ 0.00000 0.00000 0.01383 0.00000 -0.00018 35 4 Br 1S -0.00022 -0.00007 0.00000 0.00000 0.00000 36 2S -0.00182 -0.00061 0.00000 -0.00005 0.00000 37 3PX -0.00126 0.00128 0.00000 0.00001 0.00000 38 3PY 0.00128 0.00204 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00474 0.00000 -0.00001 40 4PX -0.00198 0.00319 0.00000 0.00008 0.00000 41 4PY 0.00320 0.00730 0.00000 0.00003 0.00000 42 4PZ 0.00000 0.00000 0.01383 0.00000 -0.00018 11 12 13 14 15 11 5D-1 0.83742 12 5D+2 0.00000 0.84273 13 5D-2 0.00000 0.00000 0.84273 14 6D 0 0.00000 0.00000 0.00000 0.45792 15 6D+1 0.00000 0.00000 0.00000 0.00000 0.45814 16 6D-1 0.35273 0.00000 0.00000 0.00000 0.00000 17 6D+2 0.00000 0.35367 0.00000 0.00000 0.00000 18 6D-2 0.00000 0.00000 0.35367 0.00000 0.00000 19 2 Br 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 20 2S 0.00000 -0.00018 0.00000 -0.00015 0.00000 21 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 22 3PY 0.00000 -0.00012 0.00000 0.00043 0.00000 23 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 24 4PX 0.00000 0.00000 -0.00035 0.00000 0.00000 25 4PY 0.00000 -0.00103 0.00000 0.00066 0.00000 26 4PZ -0.00023 0.00000 0.00000 0.00000 0.00000 27 3 Br 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 28 2S 0.00000 -0.00005 -0.00014 -0.00015 0.00000 29 3PX 0.00000 0.00000 -0.00009 0.00032 0.00000 30 3PY 0.00000 -0.00004 0.00000 0.00011 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 32 4PX 0.00000 -0.00003 -0.00083 0.00050 0.00000 33 4PY 0.00000 -0.00049 -0.00003 0.00017 0.00000 34 4PZ -0.00006 0.00000 0.00000 0.00000 0.00016 35 4 Br 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 36 2S 0.00000 -0.00005 -0.00014 -0.00015 0.00000 37 3PX 0.00000 0.00000 -0.00009 0.00032 0.00000 38 3PY 0.00000 -0.00004 0.00000 0.00011 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 40 4PX 0.00000 -0.00003 -0.00083 0.00050 0.00000 41 4PY 0.00000 -0.00049 -0.00003 0.00017 0.00000 42 4PZ -0.00006 0.00000 0.00000 0.00000 0.00016 16 17 18 19 20 16 6D-1 0.45814 17 6D+2 0.00000 0.46000 18 6D-2 0.00000 0.00000 0.46000 19 2 Br 1S 0.00000 -0.00008 0.00000 0.16656 20 2S 0.00000 -0.00046 0.00000 0.32307 1.20788 21 3PX 0.00000 0.00000 -0.00015 0.00000 0.00000 22 3PY 0.00000 0.00002 0.00000 0.00000 0.00000 23 3PZ -0.00012 0.00000 0.00000 0.00000 0.00000 24 4PX 0.00000 0.00000 -0.00032 0.00000 0.00000 25 4PY 0.00000 -0.00093 0.00000 0.00000 0.00000 26 4PZ 0.00021 0.00000 0.00000 0.00000 0.00000 27 3 Br 1S 0.00000 -0.00002 -0.00006 0.00000 0.00000 28 2S 0.00000 -0.00011 -0.00034 0.00000 0.00002 29 3PX 0.00000 0.00011 -0.00013 0.00000 0.00000 30 3PY 0.00000 -0.00022 0.00011 0.00000 0.00000 31 3PZ -0.00003 0.00000 0.00000 0.00000 0.00000 32 4PX 0.00000 -0.00003 -0.00075 0.00000 0.00006 33 4PY 0.00000 -0.00044 -0.00003 -0.00001 -0.00024 34 4PZ 0.00005 0.00000 0.00000 0.00000 0.00000 35 4 Br 1S 0.00000 -0.00002 -0.00006 0.00000 0.00000 36 2S 0.00000 -0.00011 -0.00034 0.00000 0.00002 37 3PX 0.00000 0.00011 -0.00013 0.00000 0.00000 38 3PY 0.00000 -0.00022 0.00011 0.00000 0.00000 39 3PZ -0.00003 0.00000 0.00000 0.00000 0.00000 40 4PX 0.00000 -0.00003 -0.00075 0.00000 0.00006 41 4PY 0.00000 -0.00044 -0.00003 -0.00001 -0.00024 42 4PZ 0.00005 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3PX 0.59379 22 3PY 0.00000 0.42442 23 3PZ 0.00000 0.00000 0.57953 24 4PX 0.38958 0.00000 0.00000 0.55355 25 4PY 0.00000 0.23772 0.00000 0.00000 0.29168 26 4PZ 0.00000 0.00000 0.38402 0.00000 0.00000 27 3 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 2S 0.00000 0.00000 0.00000 -0.00015 -0.00003 29 3PX 0.00000 0.00000 0.00000 -0.00001 -0.00014 30 3PY 0.00000 0.00000 0.00000 -0.00004 -0.00025 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PX -0.00002 -0.00015 0.00000 -0.00022 -0.00184 33 4PY -0.00006 -0.00022 0.00000 -0.00081 -0.00326 34 4PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 35 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 0.00000 -0.00015 -0.00003 37 3PX 0.00000 0.00000 0.00000 -0.00001 -0.00014 38 3PY 0.00000 0.00000 0.00000 -0.00004 -0.00025 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PX -0.00002 -0.00015 0.00000 -0.00022 -0.00184 41 4PY -0.00006 -0.00022 0.00000 -0.00081 -0.00326 42 4PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 26 27 28 29 30 26 4PZ 0.55191 27 3 Br 1S 0.00000 0.16656 28 2S 0.00000 0.32307 1.20788 29 3PX 0.00000 0.00000 0.00000 0.46677 30 3PY 0.00000 0.00000 0.00000 0.00000 0.55144 31 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 32 4PX 0.00000 0.00000 0.00000 0.27568 0.00000 33 4PY 0.00000 0.00000 0.00000 0.00000 0.35162 34 4PZ -0.00024 0.00000 0.00000 0.00000 0.00000 35 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 0.00002 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 40 4PX 0.00000 0.00000 -0.00018 -0.00044 0.00000 41 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4PZ -0.00024 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3PZ 0.57953 32 4PX 0.00000 0.35714 33 4PY 0.00000 0.00000 0.48809 34 4PZ 0.38402 0.00000 0.00000 0.55191 35 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.16656 36 2S 0.00000 -0.00018 0.00000 0.00000 0.32307 37 3PX 0.00000 -0.00044 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 40 4PX 0.00000 -0.00610 0.00000 0.00000 0.00000 41 4PY 0.00000 0.00000 -0.00003 0.00000 0.00000 42 4PZ -0.00001 0.00000 0.00000 -0.00024 0.00000 36 37 38 39 40 36 2S 1.20788 37 3PX 0.00000 0.46676 38 3PY 0.00000 0.00000 0.55145 39 3PZ 0.00000 0.00000 0.00000 0.57953 40 4PX 0.00000 0.27569 0.00000 0.00000 0.35715 41 4PY 0.00000 0.00000 0.35161 0.00000 0.00000 42 4PZ 0.00000 0.00000 0.00000 0.38402 0.00000 41 42 41 4PY 0.48808 42 4PZ 0.00000 0.55191 Gross orbital populations: 1 1 1 Tl 1S 0.38945 2 2S 0.92216 3 3PX 0.33111 4 3PY 0.33111 5 3PZ 0.10825 6 4PX 0.02676 7 4PY 0.02676 8 4PZ 0.08579 9 5D 0 1.18216 10 5D+1 1.18978 11 5D-1 1.18978 12 5D+2 1.19384 13 5D-2 1.19384 14 6D 0 0.81200 15 6D+1 0.81101 16 6D-1 0.81101 17 6D+2 0.81080 18 6D-2 0.81080 19 2 Br 1S 0.48717 20 2S 1.50057 21 3PX 0.99058 22 3PY 0.73098 23 3PZ 0.97206 24 4PX 0.96424 25 4PY 0.64953 26 4PZ 0.96274 27 3 Br 1S 0.48717 28 2S 1.50057 29 3PX 0.79588 30 3PY 0.92567 31 3PZ 0.97206 32 4PX 0.72820 33 4PY 0.88557 34 4PZ 0.96274 35 4 Br 1S 0.48717 36 2S 1.50057 37 3PX 0.79588 38 3PY 0.92568 39 3PZ 0.97206 40 4PX 0.72821 41 4PY 0.88555 42 4PZ 0.96274 Condensed to atoms (all electrons): 1 2 3 4 1 Tl 11.521254 0.235053 0.235053 0.235053 2 Br 0.235053 7.038081 -0.007636 -0.007636 3 Br 0.235053 -0.007636 7.038081 -0.007636 4 Br 0.235053 -0.007636 -0.007636 7.038081 Mulliken atomic charges: 1 1 Tl 0.773586 2 Br -0.257862 3 Br -0.257862 4 Br -0.257862 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Tl 0.773586 2 Br -0.257862 3 Br -0.257862 4 Br -0.257862 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Tl 1.442984 2 Br -0.480981 3 Br -0.480991 4 Br -0.480991 Sum of APT charges= 0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Tl 1.442984 2 Br -0.480981 3 Br -0.480991 4 Br -0.480991 Sum of APT charges= 0.00002 Electronic spatial extent (au): = 691.9197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.7498 YY= -77.7498 ZZ= -66.3060 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8146 YY= -3.8146 ZZ= 7.6292 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= -5.7925 ZZZ= 0.0000 XYY= -0.0005 XXY= 5.7925 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1097.0980 YYYY= -1097.0980 ZZZZ= -95.3066 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -365.6993 XXZZ= -202.1676 YYZZ= -202.1676 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.143729822693D+01 E-N=-3.440351825979D+02 KE= 4.640812425207D+01 Symmetry A' KE= 2.949016267169D+01 Symmetry A" KE= 1.691796158038D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -0.86511 3.00955 2 (E')--O -0.86511 3.00955 3 (A')--O -0.86089 3.05508 4 (E")--O -0.85379 3.27813 5 (E")--O -0.85379 3.27813 6 (A')--O -0.76896 0.64219 7 (E')--O -0.75847 0.70368 8 (E')--O -0.75847 0.70368 9 (A')--O -0.46888 0.37355 10 (E')--O -0.35597 0.61142 11 (E')--O -0.35597 0.61142 12 (A")--O -0.32778 0.57995 13 (E")--O -0.31487 0.66139 14 (E")--O -0.31487 0.66139 15 (E')--O -0.31482 0.68109 16 (E')--O -0.31482 0.68109 17 (A')--O -0.31093 0.66278 18 (A')--V -0.18786 0.75793 19 (A")--V -0.08859 0.35899 20 (E')--V -0.00119 0.47130 21 (E')--V -0.00119 0.47130 22 (A")--V 0.13191 0.37196 23 (E')--V 0.14340 0.52692 24 (E')--V 0.14340 0.52692 25 (E")--V 0.48263 1.20465 26 (E")--V 0.48263 1.20465 27 (E')--V 0.51710 1.16407 28 (E')--V 0.51710 1.16407 29 (A')--V 0.51920 1.19480 30 (A')--V 0.53229 1.19587 31 (E')--V 0.54091 1.23463 32 (E')--V 0.54091 1.23463 33 (A")--V 0.56384 1.21321 34 (E")--V 1.27974 4.15802 35 (E")--V 1.27974 4.15802 36 (A')--V 1.28964 4.19128 37 (E')--V 1.31982 4.20391 38 (E')--V 1.31982 4.20391 39 (A')--V 8.40911 1.83216 40 (A')--V 17.75949 4.23071 41 (E')--V 18.29790 4.30194 42 (E')--V 18.29790 4.30194 Total kinetic energy from orbitals= 4.640812425207D+01 Exact polarizability: 116.678 0.000 116.680 0.000 0.000 27.798 Approx polarizability: 223.272 0.000 223.272 0.000 0.000 34.695 ******************************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: TlBr3 Frequency Storage needed: 5490 in NPA, 7216 in NBO ( 6291389 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Tl 1 S Val( 6S) 1.18579 -0.36718 2 Tl 1 S Ryd( 7S) 0.00015 8.38631 3 Tl 1 px Val( 6p) 0.22867 -0.00952 4 Tl 1 px Ryd( 7p) 0.00437 0.19298 5 Tl 1 py Val( 6p) 0.22867 -0.00952 6 Tl 1 py Ryd( 7p) 0.00437 0.19298 7 Tl 1 pz Val( 6p) 0.15632 -0.10447 8 Tl 1 pz Ryd( 7p) 0.00031 0.12942 9 Tl 1 dxy Cor( 5d) 1.99817 -0.85233 10 Tl 1 dxy Ryd( 6d) 0.00052 1.35021 11 Tl 1 dxz Cor( 5d) 1.99991 -0.85274 12 Tl 1 dxz Ryd( 6d) 0.00015 1.27135 13 Tl 1 dyz Cor( 5d) 1.99991 -0.85274 14 Tl 1 dyz Ryd( 6d) 0.00015 1.27135 15 Tl 1 dx2y2 Cor( 5d) 1.99817 -0.85233 16 Tl 1 dx2y2 Ryd( 6d) 0.00052 1.35021 17 Tl 1 dz2 Cor( 5d) 1.99206 -0.85202 18 Tl 1 dz2 Ryd( 6d) 0.00006 1.33240 19 Br 2 S Val( 4S) 1.95484 -0.73769 20 Br 2 S Ryd( 5S) 0.00005 17.93448 21 Br 2 px Val( 4p) 1.96990 -0.31159 22 Br 2 px Ryd( 5p) 0.00006 0.54104 23 Br 2 py Val( 4p) 1.52760 -0.32230 24 Br 2 py Ryd( 5p) 0.00037 0.59511 25 Br 2 pz Val( 4p) 1.94761 -0.31345 26 Br 2 pz Ryd( 5p) 0.00014 0.51499 27 Br 3 S Val( 4S) 1.95484 -0.73769 28 Br 3 S Ryd( 5S) 0.00005 17.93448 29 Br 3 px Val( 4p) 1.63817 -0.31962 30 Br 3 px Ryd( 5p) 0.00029 0.58159 31 Br 3 py Val( 4p) 1.85933 -0.31427 32 Br 3 py Ryd( 5p) 0.00014 0.55455 33 Br 3 pz Val( 4p) 1.94761 -0.31345 34 Br 3 pz Ryd( 5p) 0.00014 0.51499 35 Br 4 S Val( 4S) 1.95484 -0.73769 36 Br 4 S Ryd( 5S) 0.00005 17.93448 37 Br 4 px Val( 4p) 1.63818 -0.31962 38 Br 4 px Ryd( 5p) 0.00029 0.58159 39 Br 4 py Val( 4p) 1.85932 -0.31427 40 Br 4 py Ryd( 5p) 0.00014 0.55456 41 Br 4 pz Val( 4p) 1.94761 -0.31345 42 Br 4 pz Ryd( 5p) 0.00014 0.51499 [152 electrons found in the effective core potential] WARNING: 3 low occupancy (<1.9990e) core orbitals found on Tl 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Tl 1 1.20173 77.98822 1.79945 0.01060 79.79827 Br 2 -0.40058 28.00000 7.39995 0.00063 35.40058 Br 3 -0.40058 28.00000 7.39995 0.00063 35.40058 Br 4 -0.40058 28.00000 7.39995 0.00063 35.40058 ======================================================================= * Total * 0.00000 161.98822 23.99930 0.01248 186.00000 Natural Population -------------------------------------------------------- Effective Core 152.00000 Core 9.98822 ( 99.8822% of 10) Valence 23.99930 ( 99.9971% of 24) Natural Minimal Basis 185.98752 ( 99.9933% of 186) Natural Rydberg Basis 0.01248 ( 0.0067% of 186) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Tl 1 [core]6S( 1.19)6p( 0.61)7p( 0.01) Br 2 [core]4S( 1.95)4p( 5.45) Br 3 [core]4S( 1.95)4p( 5.45) Br 4 [core]4S( 1.95)4p( 5.45) 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) 1.90 184.97391 1.02609 5 2 0 10 3 4 0.69 2(2) 1.90 184.97391 1.02609 5 2 0 10 3 4 0.69 3(1) 1.80 184.97391 1.02609 5 2 0 10 1 4 0.69 4(2) 1.80 184.97391 1.02609 5 2 0 10 1 4 0.69 5(1) 1.70 184.97391 1.02609 5 2 0 10 1 4 0.69 6(2) 1.70 184.97391 1.02609 5 2 0 10 1 4 0.69 7(1) 1.60 184.97391 1.02609 5 2 0 10 1 4 0.69 8(2) 1.60 184.97391 1.02609 5 2 0 10 1 4 0.69 9(1) 1.50 184.18910 1.81090 5 0 0 12 0 4 0.69 10(2) 1.50 184.18910 1.81090 5 0 0 12 0 4 0.69 11(1) 1.80 184.97391 1.02609 5 2 0 10 1 4 0.69 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 3 low occupancy (<1.9990e) core orbitals found on Tl 1 -------------------------------------------------------- Effective Core 152.00000 Core 9.98822 ( 99.882% of 10) Valence Lewis 22.98569 ( 95.774% of 24) ================== ============================ Total Lewis 184.97391 ( 99.448% of 186) ----------------------------------------------------- Valence non-Lewis 1.01381 ( 0.545% of 186) Rydberg non-Lewis 0.01228 ( 0.007% of 186) ================== ============================ Total non-Lewis 1.02609 ( 0.552% of 186) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.89514) BD ( 1)Tl 1 -Br 3 ( 24.59%) 0.4959*Tl 1 s( 48.45%)p 1.06( 51.45%)d 0.00( 0.10%) 0.6961 -0.0004 0.7037 0.0619 -0.1239 -0.0109 0.0000 0.0000 0.0000 -0.0310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0055 0.0000 -0.0045 ( 75.41%) 0.8684*Br 3 s( 5.25%)p18.04( 94.75%) 0.2292 0.0033 -0.8429 -0.0132 0.4866 0.0076 0.0000 0.0000 2. (1.89514) BD ( 1)Tl 1 -Br 4 ( 24.59%) 0.4959*Tl 1 s( 48.45%)p 1.06( 51.45%)d 0.00( 0.10%) 0.6961 -0.0004 -0.7037 -0.0619 -0.1239 -0.0109 0.0000 0.0000 0.0000 0.0310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0055 0.0000 -0.0045 ( 75.41%) 0.8684*Br 4 s( 5.25%)p18.04( 94.75%) 0.2292 0.0033 0.8429 0.0132 0.4866 0.0076 0.0000 0.0000 3. (1.99817) CR ( 1)Tl 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99991) CR ( 2)Tl 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99991) CR ( 3)Tl 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99817) CR ( 4)Tl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 7. (1.99206) CR ( 5)Tl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 8. (0.25832) LP*( 1)Tl 1 s( 3.08%)p31.40( 96.86%)d 0.02( 0.05%) 0.1756 0.0003 0.0000 0.0000 0.9839 0.0237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0232 0.0000 -0.0009 9. (0.15664) LP*( 2)Tl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.97996) LP ( 1)Br 2 s( 94.75%)p 0.06( 5.25%) 0.9734 -0.0002 0.0000 0.0000 0.2292 -0.0023 0.0000 0.0000 11. (1.96993) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0038 0.0000 0.0000 0.0000 0.0000 12. (1.94766) LP ( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0052 13. (1.50274) LP ( 4)Br 2 s( 5.25%)p18.04( 94.75%) 0.2292 0.0012 0.0000 0.0000 -0.9733 -0.0128 0.0000 0.0000 14. (1.97996) LP ( 1)Br 3 s( 94.74%)p 0.06( 5.26%) 0.9734 -0.0002 0.1985 -0.0020 -0.1146 0.0012 0.0000 0.0000 15. (1.96993) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 -0.0019 0.8660 -0.0033 0.0000 0.0000 16. (1.94766) LP ( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0052 17. (1.97996) LP ( 1)Br 4 s( 94.74%)p 0.06( 5.26%) 0.9734 -0.0002 -0.1985 0.0020 -0.1146 0.0012 0.0000 0.0000 18. (1.96993) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.0019 0.8660 -0.0033 0.0000 0.0000 19. (1.94766) LP ( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0052 20. (0.00570) RY*( 1)Tl 1 s( 0.00%)p 1.00( 95.80%)d 0.04( 4.20%) 0.0000 0.0000 -0.0948 0.9742 0.0000 0.0001 0.0000 0.0000 0.0000 -0.2049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (0.00462) RY*( 2)Tl 1 s( 0.01%)p99.99( 96.68%)d99.99( 3.31%) 0.0115 0.0015 0.0000 -0.0001 -0.0300 0.9828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1820 0.0000 0.0008 22. (0.00031) RY*( 3)Tl 1 s( 0.00%)p 1.00( 4.39%)d21.77( 95.61%) 0.0000 0.0000 0.0247 0.2081 0.0000 0.0000 0.0000 0.0000 0.0000 0.9778 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 23. (0.00029) RY*( 4)Tl 1 s( 0.01%)p 1.00( 3.37%)d28.66( 96.62%) 0.0015 0.0069 0.0000 0.0000 -0.0190 -0.1826 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9830 0.0000 0.0028 24. (0.00016) RY*( 5)Tl 1 s( 91.60%)p 0.00( 0.00%)d 0.09( 8.40%) 0.0022 0.9571 0.0000 0.0000 -0.0003 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0076 0.0000 0.2898 25. (0.00015) RY*( 6)Tl 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 26. (0.00015) RY*( 7)Tl 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (0.00000) RY*( 8)Tl 1 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*( 9)Tl 1 s( 8.40%)p 0.00( 0.00%)d10.90( 91.60%) 29. (0.00015) RY*( 1)Br 2 s( 25.27%)p 2.96( 74.73%) -0.0045 0.5027 0.0000 -0.0002 0.0109 -0.8644 0.0000 0.0000 30. (0.00009) RY*( 2)Br 2 s( 0.00%)p 1.00(100.00%) 31. (0.00004) RY*( 3)Br 2 s( 0.00%)p 1.00(100.00%) 32. (0.00002) RY*( 4)Br 2 s( 74.73%)p 0.34( 25.27%) 33. (0.00016) RY*( 1)Br 3 s( 27.17%)p 2.68( 72.83%) -0.0052 0.5212 0.0120 -0.7389 -0.0070 0.4268 0.0000 0.0000 34. (0.00009) RY*( 2)Br 3 s( 0.00%)p 1.00(100.00%) 35. (0.00004) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 36. (0.00002) RY*( 4)Br 3 s( 72.84%)p 0.37( 27.16%) 37. (0.00016) RY*( 1)Br 4 s( 27.17%)p 2.68( 72.83%) -0.0052 0.5212 -0.0120 0.7391 -0.0070 0.4265 0.0000 0.0000 38. (0.00009) RY*( 2)Br 4 s( 0.00%)p 1.00(100.00%) 39. (0.00004) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 40. (0.00002) RY*( 4)Br 4 s( 72.84%)p 0.37( 27.16%) 41. (0.29942) BD*( 1)Tl 1 -Br 3 ( 75.41%) 0.8684*Tl 1 s( 48.45%)p 1.06( 51.45%)d 0.00( 0.10%) 0.6961 -0.0004 0.7037 0.0619 -0.1239 -0.0109 0.0000 0.0000 0.0000 -0.0310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0055 0.0000 -0.0045 ( 24.59%) -0.4959*Br 3 s( 5.25%)p18.04( 94.75%) 0.2292 0.0033 -0.8429 -0.0132 0.4866 0.0076 0.0000 0.0000 42. (0.29942) BD*( 1)Tl 1 -Br 4 ( 75.41%) 0.8684*Tl 1 s( 48.45%)p 1.06( 51.45%)d 0.00( 0.10%) 0.6961 -0.0004 -0.7037 -0.0619 -0.1239 -0.0109 0.0000 0.0000 0.0000 0.0310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0055 0.0000 -0.0045 ( 24.59%) -0.4959*Br 4 s( 5.25%)p18.04( 94.75%) 0.2292 0.0033 0.8429 0.0132 0.4866 0.0076 0.0000 0.0000 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)Tl 1 -Br 3 90.0 330.0 90.0 350.0 20.0 -- -- -- 2. BD ( 1)Tl 1 -Br 4 90.0 210.0 90.0 190.0 20.0 -- -- -- 8. LP*( 1)Tl 1 -- -- 90.0 90.0 -- -- -- -- 9. LP*( 2)Tl 1 -- -- 0.0 0.0 -- -- -- -- 11. LP ( 2)Br 2 -- -- 90.0 0.0 -- -- -- -- 12. LP ( 3)Br 2 -- -- 0.0 0.0 -- -- -- -- 13. LP ( 4)Br 2 -- -- 90.0 270.0 -- -- -- -- 15. LP ( 2)Br 3 -- -- 90.0 60.0 -- -- -- -- 16. LP ( 3)Br 3 -- -- 0.0 0.0 -- -- -- -- 18. LP ( 2)Br 4 -- -- 90.0 120.0 -- -- -- -- 19. LP ( 3)Br 4 -- -- 0.0 0.0 -- -- -- -- 41. BD*( 1)Tl 1 -Br 3 90.0 330.0 90.0 350.0 20.0 -- -- -- 42. BD*( 1)Tl 1 -Br 4 90.0 210.0 90.0 190.0 20.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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)Tl 1 -Br 3 / 42. BD*( 1)Tl 1 -Br 4 23.52 0.34 0.084 2. BD ( 1)Tl 1 -Br 4 / 41. BD*( 1)Tl 1 -Br 3 23.52 0.34 0.084 3. CR ( 1)Tl 1 / 41. BD*( 1)Tl 1 -Br 3 1.03 0.76 0.027 3. CR ( 1)Tl 1 / 42. BD*( 1)Tl 1 -Br 4 1.03 0.76 0.027 7. CR ( 5)Tl 1 / 41. BD*( 1)Tl 1 -Br 3 0.58 0.76 0.020 7. CR ( 5)Tl 1 / 42. BD*( 1)Tl 1 -Br 4 0.58 0.76 0.020 8. LP*( 1)Tl 1 / 33. RY*( 1)Br 3 0.63 6.22 0.156 8. LP*( 1)Tl 1 / 36. RY*( 4)Br 3 0.58 12.35 0.210 8. LP*( 1)Tl 1 / 37. RY*( 1)Br 4 0.63 6.22 0.156 8. LP*( 1)Tl 1 / 40. RY*( 4)Br 4 0.58 12.35 0.210 14. LP ( 1)Br 3 / 8. LP*( 1)Tl 1 2.44 0.69 0.039 14. LP ( 1)Br 3 / 20. RY*( 1)Tl 1 0.99 0.97 0.028 14. LP ( 1)Br 3 / 41. BD*( 1)Tl 1 -Br 3 0.84 0.61 0.022 14. LP ( 1)Br 3 / 42. BD*( 1)Tl 1 -Br 4 0.81 0.61 0.021 15. LP ( 2)Br 3 / 8. LP*( 1)Tl 1 5.32 0.29 0.037 15. LP ( 2)Br 3 / 42. BD*( 1)Tl 1 -Br 4 1.82 0.21 0.019 16. LP ( 3)Br 3 / 9. LP*( 2)Tl 1 7.97 0.21 0.037 17. LP ( 1)Br 4 / 8. LP*( 1)Tl 1 2.44 0.69 0.039 17. LP ( 1)Br 4 / 20. RY*( 1)Tl 1 0.99 0.97 0.028 17. LP ( 1)Br 4 / 41. BD*( 1)Tl 1 -Br 3 0.81 0.61 0.021 17. LP ( 1)Br 4 / 42. BD*( 1)Tl 1 -Br 4 0.83 0.61 0.022 18. LP ( 2)Br 4 / 8. LP*( 1)Tl 1 5.32 0.29 0.037 18. LP ( 2)Br 4 / 41. BD*( 1)Tl 1 -Br 3 1.82 0.21 0.019 19. LP ( 3)Br 4 / 9. LP*( 2)Tl 1 7.97 0.21 0.037 41. BD*( 1)Tl 1 -Br 3 / 8. LP*( 1)Tl 1 14.70 0.08 0.057 41. BD*( 1)Tl 1 -Br 3 / 24. RY*( 5)Tl 1 0.62 8.07 0.163 41. BD*( 1)Tl 1 -Br 3 / 33. RY*( 1)Br 3 3.87 6.30 0.360 41. BD*( 1)Tl 1 -Br 3 / 36. RY*( 4)Br 3 3.16 12.42 0.457 42. BD*( 1)Tl 1 -Br 4 / 8. LP*( 1)Tl 1 14.70 0.08 0.057 42. BD*( 1)Tl 1 -Br 4 / 24. RY*( 5)Tl 1 0.62 8.07 0.163 42. BD*( 1)Tl 1 -Br 4 / 37. RY*( 1)Br 4 3.87 6.30 0.360 42. BD*( 1)Tl 1 -Br 4 / 40. RY*( 4)Br 4 3.16 12.42 0.457 from unit 1 to unit 2 1. BD ( 1)Tl 1 -Br 3 / 29. RY*( 1)Br 2 0.12 6.29 0.025 1. BD ( 1)Tl 1 -Br 3 / 32. RY*( 4)Br 2 0.13 13.11 0.038 2. BD ( 1)Tl 1 -Br 4 / 29. RY*( 1)Br 2 0.12 6.29 0.025 2. BD ( 1)Tl 1 -Br 4 / 32. RY*( 4)Br 2 0.13 13.11 0.038 5. CR ( 3)Tl 1 / 30. RY*( 2)Br 2 0.05 1.37 0.008 8. LP*( 1)Tl 1 / 29. RY*( 1)Br 2 3.86 5.87 0.374 8. LP*( 1)Tl 1 / 32. RY*( 4)Br 2 3.37 12.70 0.514 14. LP ( 1)Br 3 / 29. RY*( 1)Br 2 0.09 6.56 0.021 14. LP ( 1)Br 3 / 32. RY*( 4)Br 2 0.08 13.38 0.029 15. LP ( 2)Br 3 / 29. RY*( 1)Br 2 0.26 6.17 0.036 15. LP ( 2)Br 3 / 32. RY*( 4)Br 2 0.28 12.99 0.054 17. LP ( 1)Br 4 / 29. RY*( 1)Br 2 0.09 6.56 0.021 17. LP ( 1)Br 4 / 32. RY*( 4)Br 2 0.08 13.38 0.029 18. LP ( 2)Br 4 / 29. RY*( 1)Br 2 0.26 6.17 0.036 18. LP ( 2)Br 4 / 32. RY*( 4)Br 2 0.28 12.99 0.054 41. BD*( 1)Tl 1 -Br 3 / 29. RY*( 1)Br 2 0.07 5.95 0.047 41. BD*( 1)Tl 1 -Br 3 / 31. RY*( 3)Br 2 0.07 0.64 0.015 42. BD*( 1)Tl 1 -Br 4 / 29. RY*( 1)Br 2 0.07 5.95 0.047 42. BD*( 1)Tl 1 -Br 4 / 31. RY*( 3)Br 2 0.07 0.64 0.015 from unit 2 to unit 1 10. LP ( 1)Br 2 / 8. LP*( 1)Tl 1 15.15 0.69 0.097 10. LP ( 1)Br 2 / 21. RY*( 2)Tl 1 0.88 0.95 0.026 10. LP ( 1)Br 2 / 24. RY*( 5)Tl 1 0.42 8.68 0.054 10. LP ( 1)Br 2 / 28. RY*( 9)Tl 1 0.07 2.45 0.012 10. LP ( 1)Br 2 / 33. RY*( 1)Br 3 0.09 6.91 0.022 10. LP ( 1)Br 2 / 36. RY*( 4)Br 3 0.08 13.03 0.028 10. LP ( 1)Br 2 / 37. RY*( 1)Br 4 0.09 6.91 0.022 10. LP ( 1)Br 2 / 40. RY*( 4)Br 4 0.08 13.03 0.028 10. LP ( 1)Br 2 / 41. BD*( 1)Tl 1 -Br 3 0.25 0.61 0.012 10. LP ( 1)Br 2 / 42. BD*( 1)Tl 1 -Br 4 0.25 0.61 0.012 11. LP ( 2)Br 2 / 20. RY*( 1)Tl 1 0.29 0.57 0.011 11. LP ( 2)Br 2 / 22. RY*( 3)Tl 1 0.13 1.59 0.013 11. LP ( 2)Br 2 / 33. RY*( 1)Br 3 0.26 6.51 0.037 11. LP ( 2)Br 2 / 36. RY*( 4)Br 3 0.28 12.64 0.054 11. LP ( 2)Br 2 / 37. RY*( 1)Br 4 0.26 6.51 0.037 11. LP ( 2)Br 2 / 40. RY*( 4)Br 4 0.28 12.64 0.054 11. LP ( 2)Br 2 / 41. BD*( 1)Tl 1 -Br 3 4.00 0.21 0.028 11. LP ( 2)Br 2 / 42. BD*( 1)Tl 1 -Br 4 4.00 0.21 0.028 12. LP ( 3)Br 2 / 9. LP*( 2)Tl 1 7.97 0.21 0.037 12. LP ( 3)Br 2 / 25. RY*( 6)Tl 1 0.10 1.58 0.011 13. LP ( 4)Br 2 / 8. LP*( 1)Tl 1 54.07 0.33 0.127 13. LP ( 4)Br 2 / 21. RY*( 2)Tl 1 0.06 0.60 0.006 13. LP ( 4)Br 2 / 23. RY*( 4)Tl 1 0.10 1.65 0.014 13. LP ( 4)Br 2 / 24. RY*( 5)Tl 1 1.48 8.33 0.114 13. LP ( 4)Br 2 / 28. RY*( 9)Tl 1 0.63 2.09 0.038 13. LP ( 4)Br 2 / 41. BD*( 1)Tl 1 -Br 3 12.88 0.25 0.054 13. LP ( 4)Br 2 / 42. BD*( 1)Tl 1 -Br 4 12.88 0.25 0.054 within unit 2 13. LP ( 4)Br 2 / 29. RY*( 1)Br 2 3.19 6.20 0.145 13. LP ( 4)Br 2 / 32. RY*( 4)Br 2 2.59 13.03 0.189 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (TlBr2) 1. BD ( 1)Tl 1 -Br 3 1.89514 -0.43429 42(g),32(r),29(r) 2. BD ( 1)Tl 1 -Br 4 1.89514 -0.43429 41(g),32(r),29(r) 3. CR ( 1)Tl 1 1.99817 -0.85233 41(g),42(g) 4. CR ( 2)Tl 1 1.99991 -0.85274 5. CR ( 3)Tl 1 1.99991 -0.85274 30(r) 6. CR ( 4)Tl 1 1.99817 -0.85233 7. CR ( 5)Tl 1 1.99206 -0.85202 41(g),42(g) 8. LP*( 1)Tl 1 0.25832 -0.02046 41(g),42(g),29(r),32(r) 33(v),37(v),36(v),40(v) 9. LP*( 2)Tl 1 0.15664 -0.10618 14. LP ( 1)Br 3 1.97996 -0.70845 8(v),20(v),41(g),42(v),29(r) 32(r) 15. LP ( 2)Br 3 1.96993 -0.31162 8(v),42(v),32(r),29(r) 16. LP ( 3)Br 3 1.94766 -0.31348 9(v) 17. LP ( 1)Br 4 1.97996 -0.70845 8(v),20(v),42(g),41(v),29(r) 32(r) 18. LP ( 2)Br 4 1.96993 -0.31162 8(v),41(v),32(r),29(r) 19. LP ( 3)Br 4 1.94766 -0.31348 9(v) 20. RY*( 1)Tl 1 0.00570 0.25764 21. RY*( 2)Tl 1 0.00462 0.24605 22. RY*( 3)Tl 1 0.00031 1.28326 23. RY*( 4)Tl 1 0.00029 1.29732 24. RY*( 5)Tl 1 0.00016 7.97502 25. RY*( 6)Tl 1 0.00015 1.27135 26. RY*( 7)Tl 1 0.00015 1.27135 27. RY*( 8)Tl 1 0.00000 0.13113 28. RY*( 9)Tl 1 0.00000 1.74359 33. RY*( 1)Br 3 0.00016 6.20165 34. RY*( 2)Br 3 0.00009 0.51502 35. RY*( 3)Br 3 0.00004 0.54107 36. RY*( 4)Br 3 0.00002 12.32557 37. RY*( 1)Br 4 0.00016 6.20165 38. RY*( 2)Br 4 0.00009 0.51502 39. RY*( 3)Br 4 0.00004 0.54107 40. RY*( 4)Br 4 0.00002 12.32557 41. BD*( 1)Tl 1 -Br 3 0.29942 -0.09666 42(g),8(g),33(g),36(g),24(g) 29(r),31(r) 42. BD*( 1)Tl 1 -Br 4 0.29942 -0.09666 41(g),8(g),37(g),40(g),24(g) 29(r),31(r) ------------------------------- Total Lewis 149.57361 ( 99.3189%) Valence non-Lewis 1.01381 ( 0.6732%) Rydberg non-Lewis 0.01200 ( 0.0080%) ------------------------------- Total unit 1 150.59942 (100.0000%) Charge unit 1 0.40058 Molecular unit 2 (Br) 10. LP ( 1)Br 2 1.97996 -0.70845 8(r),21(r),24(r),42(r),41(r) 33(r),37(r),36(r),40(r) 28(r) 11. LP ( 2)Br 2 1.96993 -0.31162 41(r),42(r),20(r),36(r) 40(r),33(r),37(r),22(r) 12. LP ( 3)Br 2 1.94766 -0.31348 9(r),25(r) 13. LP ( 4)Br 2 1.50274 -0.35043 8(r),41(r),42(r),29(g),32(g) 24(r),28(r),23(r),21(r) 29. RY*( 1)Br 2 0.00015 5.85391 30. RY*( 2)Br 2 0.00009 0.51502 31. RY*( 3)Br 2 0.00004 0.54107 32. RY*( 4)Br 2 0.00002 12.67457 ------------------------------- Total Lewis 35.40029 ( 99.9992%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00028 ( 0.0008%) ------------------------------- Total unit 2 35.40058 (100.0000%) Charge unit 2 -0.40058 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 387. LDataN: DoStor=F MaxTD1= 8 Len= 415 LDataN: DoStor=T MaxTD1= 8 Len= 415 Defaulting to unpruned grid for atomic number 81. Full mass-weighted force constant matrix: Low frequencies --- -3.4226 -0.0026 -0.0004 0.0015 3.9361 3.9361 Low frequencies --- 46.4288 46.4291 52.1449 Diagonal vibrational polarizability: 61.4731283 61.4708056 57.8641691 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 E' E' A" Frequencies -- 46.4288 46.4291 52.1449 Red. masses -- 88.4613 88.4613 117.7209 Frc consts -- 0.1124 0.1124 0.1886 IR Inten -- 3.6867 3.6867 5.8466 Atom AN X Y Z X Y Z X Y Z 1 81 0.00 0.28 0.00 -0.28 0.00 0.00 0.00 0.00 0.55 2 35 0.00 0.26 0.00 0.74 0.00 0.00 0.00 0.00 -0.48 3 35 -0.43 -0.49 0.00 -0.01 0.43 0.00 0.00 0.00 -0.48 4 35 0.43 -0.49 0.00 -0.01 -0.43 0.00 0.00 0.00 -0.48 4 5 6 A' E' E' Frequencies -- 165.2685 210.6948 210.6949 Red. masses -- 78.9183 101.4032 101.4032 Frc consts -- 1.2700 2.6522 2.6522 IR Inten -- 0.0000 25.4830 25.4797 Atom AN X Y Z X Y Z X Y Z 1 81 0.00 0.00 0.00 0.42 0.00 0.00 0.00 0.42 0.00 2 35 0.00 0.58 0.00 0.01 0.00 0.00 0.00 -0.74 0.00 3 35 0.50 -0.29 0.00 -0.55 0.32 0.00 0.32 -0.18 0.00 4 35 -0.50 -0.29 0.00 -0.55 -0.32 0.00 -0.32 -0.18 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 81 and mass 204.97450 Atom 2 has atomic number 35 and mass 78.91834 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Molecular mass: 441.72951 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 2970.782882970.782885941.56575 X -0.60220 0.79835 0.00000 Y 0.79835 0.60220 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02916 0.02916 0.01458 Rotational constants (GHZ): 0.60750 0.60750 0.30375 Zero-point vibrational energy 4376.3 (Joules/Mol) 1.04596 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.80 66.80 75.02 237.78 303.14 (Kelvin) 303.14 Zero-point correction= 0.001667 (Hartree/Particle) Thermal correction to Energy= 0.008720 Thermal correction to Enthalpy= 0.009664 Thermal correction to Gibbs Free Energy= -0.035719 Sum of electronic and zero-point Energies= -91.216462 Sum of electronic and thermal Energies= -91.209408 Sum of electronic and thermal Enthalpies= -91.208464 Sum of electronic and thermal Free Energies= -91.253848 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.472 17.430 95.517 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.146 Rotational 0.889 2.981 30.145 Vibrational 3.694 11.469 21.226 Vibration 1 0.595 1.979 4.964 Vibration 2 0.595 1.979 4.964 Vibration 3 0.596 1.977 4.734 Vibration 4 0.624 1.885 2.489 Vibration 5 0.643 1.825 2.038 Vibration 6 0.643 1.825 2.038 Q Log10(Q) Ln(Q) Total Bot 0.268901D+17 16.429593 37.830536 Total V=0 0.157140D+18 17.196287 39.595915 Vib (Bot) 0.852819D+02 1.930857 4.445962 Vib (Bot) 1 0.445396D+01 0.648746 1.493793 Vib (Bot) 2 0.445393D+01 0.648743 1.493787 Vib (Bot) 3 0.396356D+01 0.598085 1.377142 Vib (Bot) 4 0.122124D+01 0.086802 0.199870 Vib (Bot) 5 0.942410D+00 -0.025760 -0.059315 Vib (Bot) 6 0.942410D+00 -0.025760 -0.059315 Vib (V=0) 0.498369D+03 2.697551 6.211341 Vib (V=0) 1 0.498194D+01 0.697398 1.605818 Vib (V=0) 2 0.498191D+01 0.697396 1.605813 Vib (V=0) 3 0.449497D+01 0.652727 1.502959 Vib (V=0) 4 0.181964D+01 0.259984 0.598636 Vib (V=0) 5 0.156683D+01 0.195023 0.449058 Vib (V=0) 6 0.156683D+01 0.195023 0.449057 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.364913D+09 8.562190 19.715171 Rotational 0.864065D+06 5.936546 13.669403 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 81 0.000000000 0.000000000 0.000000000 2 35 -0.000034023 0.000001754 0.000000000 3 35 0.000018531 0.000028587 0.000000000 4 35 0.000015492 -0.000030342 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034023 RMS 0.000017034 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Tl 0.000000( 1) 0.000000( 5) 0.000000( 9) 2 Br -0.000034( 2) 0.000002( 6) 0.000000( 10) 3 Br 0.000019( 3) 0.000029( 7) 0.000000( 11) 4 Br 0.000015( 4) -0.000030( 8) 0.000000( 12) ------------------------------------------------------------------------ Internal Forces: Max 0.000034023 RMS 0.000017034 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 0.12709 Y1 0.00000 0.12709 Z1 0.00000 0.00000 0.01130 X2 -0.00204 -0.00003 0.00000 0.00314 Y2 -0.00003 -0.08268 0.00000 0.00004 0.08410 Z2 0.00000 0.00000 -0.00377 0.00000 0.00000 X3 -0.06249 0.03493 0.00000 -0.00054 -0.00187 Y3 0.03493 -0.02223 0.00000 0.00215 -0.00071 Z3 0.00000 0.00000 -0.00377 0.00000 0.00000 X4 -0.06255 -0.03490 0.00000 -0.00055 0.00187 Y4 -0.03490 -0.02217 0.00000 -0.00215 -0.00071 Z4 0.00000 0.00000 -0.00377 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00129 X3 0.00000 0.06383 Y3 0.00000 -0.03508 0.02341 Z3 0.00124 0.00000 0.00000 0.00129 X4 0.00000 -0.00079 -0.00200 0.00000 0.06389 Y4 0.00000 0.00201 -0.00047 0.00000 0.03504 Z4 0.00124 0.00000 0.00000 0.00124 0.00000 Y4 Z4 Y4 0.02335 Z4 0.00000 0.00129 Eigenvalues --- 0.00753 0.00753 0.01477 0.08157 0.20621 Eigenvalues --- 0.20621 Angle between quadratic step and forces= 87.05 degrees. Linear search not attempted -- first point. 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 Y2 5.00958 0.00000 0.00000 0.00002 0.00002 5.00960 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 4.33842 0.00002 0.00000 0.00002 0.00002 4.33844 Y3 -2.50479 0.00003 0.00000 -0.00001 -0.00001 -2.50480 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -4.33842 0.00002 0.00000 -0.00002 -0.00002 -4.33844 Y4 -2.50479 -0.00003 0.00000 -0.00001 -0.00001 -2.50480 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-5.659745D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|LANL2DZ|Br3Tl1|PCUSER|31-Jan-2011|0||# freq b 3lyp/lanl2dz geom=connectivity pop=(full,nbo)||TlBr3 Frequency||0,1|Tl ,0.,0.0000001882,0.|Br,0.,2.650953,0.|Br,2.2957924793,-1.3254762177,0. |Br,-2.2957924793,-1.3254762177,0.||Version=IA32W-G03RevE.01|State=1-A '|HF=-91.2181285|RMSD=4.892e-010|RMSF=1.703e-005|ZeroPoint=0.0016668|T hermal=0.00872|Dipole=0.,0.,0.|DipoleDeriv=1.7586886,-0.0000255,0.,0.0 000255,1.7585665,0.,0.,0.,0.8116981,-0.3705117,-0.0000324,0.,-0.000049 4,-0.8018618,0.,0.,0.,-0.2705688,-0.6940209,0.1868043,0.,0.1868163,-0. 4783862,0.,0.,0.,-0.2705667,-0.6940918,-0.1867464,0.,-0.1867924,-0.478 3154,0.,0.,0.,-0.2705667|Polar=116.6781776,0.,116.6804077,0.,0.,27.798 2667|PG=C03H [O(Tl1),SGH(Br3)]|NImag=0||0.12709072,0.,0.12709066,0.,0. ,0.01130449,-0.00204477,-0.00003395,0.,0.00313767,-0.00003395,-0.08268 263,0.,0.00003649,0.08409908,0.,0.,-0.00376828,0.,0.,0.00128694,-0.062 49367,0.03493415,0.,-0.00054425,-0.00186828,0.,0.06382713,0.03493410,- 0.02223352,0.,0.00214594,-0.00071042,0.,-0.03507556,0.02340962,0.,0.,- 0.00376819,0.,0.,0.00124067,0.,0.,0.00128694,-0.06255247,-0.03490020,0 .,-0.00054865,0.00186574,0.,-0.00078911,-0.00200457,0.,0.06389033,-0.0 3490015,-0.02217472,0.,-0.00214848,-0.00070602,0.,0.00200965,-0.000465 56,0.,0.03503907,0.02334642,0.,0.,-0.00376819,0.,0.,0.00124067,0.,0.,0 .00124067,0.,0.,0.00128694||0.,0.,0.,0.00003402,-0.00000175,0.,-0.0000 1853,-0.00002859,0.,-0.00001549,0.00003034,0.|||@ THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Jan 31 07:42:43 2011.