Entering Link 1 = C:\G03W\l1.exe PID= 3720. 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 14-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\elc08\computational\module 2\mini project\AL2CL4BR2 CI S freq.chk ------------------------------------ # freq b3lyp/6-31g geom=connectivity ------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,11=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------ Al2Cl4Br2 cis freq ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.73873 0.50364 0. Cl 0. 0.62079 1.65969 Al 1.73873 0.50364 0. Cl 0. 0.6208 -1.65969 Cl -2.90747 2.33493 -0.00005 Cl 2.90746 2.33494 0.00005 Br -2.58518 -1.6227 0.00002 Br 2.58518 -1.6227 -0.00002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.738727 0.503636 0.000000 2 17 0 -0.000003 0.620791 1.659692 3 13 0 1.738729 0.503637 0.000001 4 17 0 0.000002 0.620795 -1.659691 5 17 0 -2.907469 2.334932 -0.000045 6 17 0 2.907464 2.334936 0.000045 7 35 0 -2.585179 -1.622704 0.000023 8 35 0 2.585181 -1.622703 -0.000024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.406546 0.000000 3 Al 3.477456 2.406551 0.000000 4 Cl 2.406549 3.319383 2.406548 0.000000 5 Cl 2.172465 3.761165 4.994076 3.761127 0.000000 6 Cl 4.994072 3.761128 2.172463 3.761162 5.814933 7 Br 2.288625 3.804064 4.818455 3.804090 3.970737 8 Br 4.818454 3.804090 2.288625 3.804067 6.769939 6 7 8 6 Cl 0.000000 7 Br 6.769937 0.000000 8 Br 3.970740 5.170360 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.738727 0.503636 0.000000 2 17 0 -0.000003 0.620791 1.659692 3 13 0 1.738729 0.503637 0.000001 4 17 0 0.000002 0.620795 -1.659691 5 17 0 -2.907469 2.334932 -0.000045 6 17 0 2.907464 2.334936 0.000045 7 35 0 -2.585179 -1.622704 0.000023 8 35 0 2.585181 -1.622703 -0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4912367 0.2524567 0.1910453 Standard basis: 6-31G (6D, 7F) There are 126 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. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1628.0267381006 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -7469.13124174 A.U. after 13 cycles Convg = 0.9071D-09 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 82 NBE= 82 NFC= 0 NFV= 0 NROrb= 126 NOA= 82 NOB= 82 NVA= 44 NVB= 44 **** Warning!!: The largest alpha MO coefficient is 0.11426549D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 27 IRICut= 27 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 16 vectors were produced by pass 5. 5 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.83D-15 Conv= 1.00D-12. Inverted reduced A of dimension 143 with in-core refinement. Isotropic polarizability for W= 0.000000 110.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.80919-482.80916-101.59684-101.59681-101.55119 Alpha occ. eigenvalues -- -101.55117 -61.78889 -61.78833 -56.33215 -56.33213 Alpha occ. eigenvalues -- -56.32971 -56.32969 -56.32967 -56.32965 -56.21101 Alpha occ. eigenvalues -- -56.21099 -9.53091 -9.53085 -9.48497 -9.48494 Alpha occ. eigenvalues -- -8.56456 -8.56422 -7.28966 -7.28964 -7.28787 Alpha occ. eigenvalues -- -7.28786 -7.28349 -7.28346 -7.24597 -7.24597 Alpha occ. eigenvalues -- -7.23873 -7.23873 -7.23851 -7.23851 -6.52926 Alpha occ. eigenvalues -- -6.52926 -6.51909 -6.51909 -6.51890 -6.51890 Alpha occ. eigenvalues -- -4.30151 -4.30150 -2.85444 -2.85444 -2.85418 Alpha occ. eigenvalues -- -2.85417 -2.85359 -2.85358 -2.64567 -2.64567 Alpha occ. eigenvalues -- -2.64267 -2.64266 -2.64253 -2.64252 -2.63439 Alpha occ. eigenvalues -- -2.63439 -2.63439 -2.63439 -0.91049 -0.88727 Alpha occ. eigenvalues -- -0.85037 -0.84875 -0.80187 -0.80110 -0.51943 Alpha occ. eigenvalues -- -0.50186 -0.45841 -0.43682 -0.43182 -0.41648 Alpha occ. eigenvalues -- -0.40279 -0.40249 -0.39490 -0.38004 -0.36181 Alpha occ. eigenvalues -- -0.35704 -0.35529 -0.35478 -0.33495 -0.33456 Alpha occ. eigenvalues -- -0.33346 -0.33259 Alpha virt. eigenvalues -- -0.11438 -0.09505 -0.06502 -0.01543 -0.00870 Alpha virt. eigenvalues -- -0.00681 0.01934 0.03334 0.07413 0.11625 Alpha virt. eigenvalues -- 0.12353 0.13645 0.13983 0.16297 0.17118 Alpha virt. eigenvalues -- 0.20202 0.36205 0.38725 0.39951 0.42081 Alpha virt. eigenvalues -- 0.43178 0.43670 0.44718 0.46456 0.50704 Alpha virt. eigenvalues -- 0.51523 0.52544 0.52964 0.55033 0.55561 Alpha virt. eigenvalues -- 0.56805 0.57933 0.59270 0.61176 0.63025 Alpha virt. eigenvalues -- 0.65383 0.72097 0.72707 0.81571 0.84590 Alpha virt. eigenvalues -- 6.89012 6.92381 43.14276 43.56422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.436197 0.108419 -0.066192 0.108419 0.310062 -0.003650 2 Cl 0.108419 17.242500 0.108419 -0.054470 -0.022311 -0.022312 3 Al -0.066192 0.108419 11.436196 0.108420 -0.003650 0.310062 4 Cl 0.108419 -0.054470 0.108420 17.242500 -0.022312 -0.022311 5 Cl 0.310062 -0.022311 -0.003650 -0.022312 17.021555 0.000011 6 Cl -0.003650 -0.022312 0.310062 -0.022311 0.000011 17.021555 7 Br 0.350466 -0.025176 -0.002326 -0.025175 -0.018974 -0.000003 8 Br -0.002326 -0.025175 0.350466 -0.025176 -0.000003 -0.018974 7 8 1 Al 0.350466 -0.002326 2 Cl -0.025176 -0.025175 3 Al -0.002326 0.350466 4 Cl -0.025175 -0.025176 5 Cl -0.018974 -0.000003 6 Cl -0.000003 -0.018974 7 Br 34.905536 -0.000015 8 Br -0.000015 34.905535 Mulliken atomic charges: 1 1 Al 0.758606 2 Cl -0.309896 3 Al 0.758606 4 Cl -0.309896 5 Cl -0.264378 6 Cl -0.264377 7 Br -0.184333 8 Br -0.184333 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 0.758606 2 Cl -0.309896 3 Al 0.758606 4 Cl -0.309896 5 Cl -0.264378 6 Cl -0.264377 7 Br -0.184333 8 Br -0.184333 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Al 1.740512 2 Cl -0.758246 3 Al 1.740513 4 Cl -0.758246 5 Cl -0.539590 6 Cl -0.539590 7 Br -0.442677 8 Br -0.442676 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 1.740512 2 Cl -0.758246 3 Al 1.740513 4 Cl -0.758246 5 Cl -0.539590 6 Cl -0.539590 7 Br -0.442677 8 Br -0.442676 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4975.6308 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.8491 Z= 0.0000 Tot= 0.8491 Quadrupole moment (field-independent basis, Debye-Ang): XX= -124.2294 YY= -126.4852 ZZ= -116.4442 XY= 0.0000 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8431 YY= -4.0989 ZZ= 5.9421 XY= 0.0000 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= -112.6632 ZZZ= 0.0000 XYY= 0.0001 XXY= -49.0466 XXZ= 0.0000 XZZ= 0.0000 YZZ= -30.6477 YYZ= 0.0000 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3549.6015 YYYY= -1699.1219 ZZZZ= -585.4862 XXXY= 0.0003 XXXZ= -0.0053 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= -0.0032 ZZZY= 0.0001 XXYY= -926.1904 XXZZ= -645.1326 YYZZ= -380.0673 XXYZ= 0.0000 YYXZ= -0.0024 ZZXY= 0.0000 N-N= 1.628026738101D+03 E-N=-2.106398088849D+04 KE= 7.442165002835D+03 Exact polarizability: 124.521 0.000 131.123 0.000 0.000 74.579 Approx polarizability: 145.022 0.000 196.372 0.001 0.000 101.201 Full mass-weighted force constant matrix: Low frequencies --- -5.5122 -5.1026 -3.2210 -0.0105 -0.0057 -0.0057 Low frequencies --- 13.1103 48.2344 72.1486 Diagonal vibrational polarizability: 128.2919486 63.5560667 54.9200424 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 13.1103 48.2320 72.1486 Red. masses -- 54.6906 45.1472 41.0173 Frc consts -- 0.0055 0.0619 0.1258 IR Inten -- 0.1460 0.0000 0.1472 Atom AN X Y Z X Y Z X Y Z 1 13 0.02 0.07 0.00 0.00 0.00 0.08 0.11 0.00 0.00 2 17 0.00 0.36 0.00 0.07 0.00 0.00 0.00 -0.15 0.09 3 13 -0.02 0.07 0.00 0.00 0.00 -0.08 -0.11 0.00 0.00 4 17 0.00 0.36 0.00 -0.07 0.00 0.00 0.00 -0.15 -0.09 5 17 -0.34 -0.16 0.00 0.00 0.00 0.61 0.56 0.28 0.00 6 17 0.34 -0.16 0.00 0.00 0.00 -0.61 -0.56 0.28 0.00 7 35 0.46 -0.11 0.00 0.00 0.00 -0.34 0.26 -0.06 0.00 8 35 -0.46 -0.11 0.00 0.00 0.00 0.34 -0.26 -0.06 0.00 4 5 6 A A A Frequencies -- 84.2464 101.0024 109.7236 Red. masses -- 43.4476 34.2486 38.0830 Frc consts -- 0.1817 0.2059 0.2701 IR Inten -- 0.2452 6.8050 18.2656 Atom AN X Y Z X Y Z X Y Z 1 13 0.16 -0.35 0.00 0.00 0.00 0.24 0.31 0.02 0.00 2 17 0.14 0.00 0.00 0.00 -0.34 0.36 0.31 0.00 0.00 3 13 0.16 0.35 0.00 0.00 0.00 0.24 0.31 -0.02 0.00 4 17 0.14 0.00 0.00 0.00 0.34 0.36 0.31 0.00 0.00 5 17 0.40 -0.21 0.00 0.00 0.00 -0.44 -0.33 -0.39 0.00 6 17 0.40 0.21 0.00 0.00 0.00 -0.44 -0.33 0.39 0.00 7 35 -0.30 -0.19 0.00 0.00 0.00 -0.04 -0.10 0.21 0.00 8 35 -0.30 0.19 0.00 0.00 0.00 -0.04 -0.10 -0.21 0.00 7 8 9 A A A Frequencies -- 118.4056 136.8185 148.1489 Red. masses -- 37.3984 30.6810 39.7263 Frc consts -- 0.3089 0.3384 0.5137 IR Inten -- 3.8457 0.0000 14.2137 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.26 0.00 0.00 0.58 -0.01 -0.17 0.00 2 17 0.00 0.55 0.29 0.32 0.00 0.00 0.00 0.57 -0.06 3 13 0.00 0.00 0.26 0.00 0.00 -0.58 0.01 -0.17 0.00 4 17 0.00 -0.55 0.29 -0.32 0.00 0.00 0.00 0.57 0.06 5 17 0.00 0.00 -0.04 0.00 0.00 -0.23 0.28 0.00 0.00 6 17 0.00 0.00 -0.04 0.00 0.00 0.23 -0.28 0.00 0.00 7 35 0.00 0.00 -0.20 0.00 0.00 -0.11 -0.15 -0.19 0.00 8 35 0.00 0.00 -0.20 0.00 0.00 0.11 0.15 -0.19 0.00 10 11 12 A A A Frequencies -- 180.3759 225.5966 259.5659 Red. masses -- 34.8062 31.9599 37.7924 Frc consts -- 0.6672 0.9583 1.5002 IR Inten -- 0.1828 0.0000 54.1210 Atom AN X Y Z X Y Z X Y Z 1 13 -0.41 0.11 0.00 0.00 0.00 -0.44 -0.17 0.11 0.00 2 17 0.00 -0.08 -0.31 0.55 0.00 0.00 0.52 0.00 0.00 3 13 0.41 0.11 0.00 0.00 0.00 0.44 -0.17 -0.11 0.00 4 17 0.00 -0.08 0.31 -0.55 0.00 0.00 0.52 0.00 0.00 5 17 -0.15 0.40 0.00 0.00 0.00 -0.06 -0.22 0.31 0.00 6 17 0.15 0.40 0.00 0.00 0.00 0.06 -0.22 -0.31 0.00 7 35 0.00 -0.18 0.00 0.00 0.00 -0.03 -0.08 -0.18 0.00 8 35 0.00 -0.18 0.00 0.00 0.00 0.03 -0.08 0.18 0.00 13 14 15 A A A Frequencies -- 278.6892 352.2751 397.1079 Red. masses -- 37.1240 29.3760 30.9261 Frc consts -- 1.6988 2.1479 2.8734 IR Inten -- 0.2251 136.4364 369.3107 Atom AN X Y Z X Y Z X Y Z 1 13 -0.02 0.10 0.00 0.00 0.00 0.59 0.59 0.21 0.00 2 17 0.00 0.02 0.61 0.00 -0.03 -0.38 -0.19 0.00 0.00 3 13 0.02 0.10 0.00 0.00 0.00 0.59 0.59 -0.21 0.00 4 17 0.00 0.02 -0.61 0.00 0.03 -0.38 -0.19 0.00 0.00 5 17 -0.17 0.24 0.00 0.00 0.00 -0.04 -0.13 0.18 0.00 6 17 0.17 0.24 0.00 0.00 0.00 -0.04 -0.13 -0.18 0.00 7 35 -0.07 -0.15 0.00 0.00 0.00 -0.01 -0.06 -0.15 0.00 8 35 0.07 -0.15 0.00 0.00 0.00 -0.01 -0.06 0.15 0.00 16 17 18 A A A Frequencies -- 441.4972 551.2025 562.2544 Red. masses -- 29.8487 29.4755 29.3254 Frc consts -- 3.4279 5.2764 5.4621 IR Inten -- 18.5488 21.3591 231.7091 Atom AN X Y Z X Y Z X Y Z 1 13 0.61 0.21 0.00 -0.13 0.61 0.00 -0.15 0.61 0.00 2 17 0.00 -0.03 -0.17 0.01 0.00 0.00 0.00 -0.02 0.01 3 13 -0.61 0.21 0.00 -0.13 -0.61 0.00 0.15 0.61 0.00 4 17 0.00 -0.03 0.17 0.01 0.00 0.00 0.00 -0.02 -0.01 5 17 -0.11 0.14 0.00 0.17 -0.27 0.00 0.16 -0.26 0.00 6 17 0.11 0.14 0.00 0.17 0.27 0.00 -0.16 -0.26 0.00 7 35 -0.05 -0.12 0.00 -0.03 -0.09 0.00 -0.03 -0.08 0.00 8 35 0.05 -0.12 0.00 -0.03 0.09 0.00 0.03 -0.08 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 13 and mass 26.98154 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 3673.873067148.715879446.66681 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02358 0.01212 0.00917 Rotational constants (GHZ): 0.49124 0.25246 0.19105 Zero-point vibrational energy 24406.2 (Joules/Mol) 5.83323 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.86 69.40 103.81 121.21 145.32 (Kelvin) 157.87 170.36 196.85 213.15 259.52 324.58 373.46 400.97 506.84 571.35 635.22 793.06 808.96 Zero-point correction= 0.009296 (Hartree/Particle) Thermal correction to Energy= 0.022246 Thermal correction to Enthalpy= 0.023190 Thermal correction to Gibbs Free Energy= -0.035926 Sum of electronic and zero-point Energies= -7469.121946 Sum of electronic and thermal Energies= -7469.108996 Sum of electronic and thermal Enthalpies= -7469.108052 Sum of electronic and thermal Free Energies= -7469.167168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.959 37.303 124.419 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.872 Vibrational 12.182 31.342 47.081 Vibration 1 0.593 1.987 7.473 Vibration 2 0.595 1.978 4.889 Vibration 3 0.598 1.967 4.094 Vibration 4 0.601 1.960 3.789 Vibration 5 0.604 1.948 3.435 Vibration 6 0.606 1.941 3.274 Vibration 7 0.609 1.934 3.126 Vibration 8 0.614 1.917 2.848 Vibration 9 0.618 1.905 2.696 Vibration 10 0.629 1.866 2.325 Vibration 11 0.650 1.802 1.914 Vibration 12 0.668 1.747 1.665 Vibration 13 0.679 1.713 1.542 Vibration 14 0.729 1.571 1.156 Vibration 15 0.764 1.476 0.973 Vibration 16 0.801 1.380 0.822 Vibration 17 0.907 1.137 0.542 Vibration 18 0.918 1.113 0.519 Q Log10(Q) Ln(Q) Total Bot 0.334743D+17 16.524711 38.049553 Total V=0 0.631671D+21 20.800491 47.894900 Vib (Bot) 0.229024D+02 1.359882 3.131243 Vib (Bot) 1 0.158036D+02 1.198756 2.760238 Vib (Bot) 2 0.428674D+01 0.632127 1.455525 Vib (Bot) 3 0.285774D+01 0.456023 1.050031 Vib (Bot) 4 0.244289D+01 0.387904 0.893182 Vib (Bot) 5 0.203151D+01 0.307820 0.708781 Vib (Bot) 6 0.186672D+01 0.271080 0.624186 Vib (Bot) 7 0.172654D+01 0.237178 0.546122 Vib (Bot) 8 0.148743D+01 0.172437 0.397051 Vib (Bot) 9 0.136941D+01 0.136534 0.314380 Vib (Bot) 10 0.111337D+01 0.046639 0.107389 Vib (Bot) 11 0.874724D+00 -0.058129 -0.133847 Vib (Bot) 12 0.748454D+00 -0.125835 -0.289746 Vib (Bot) 13 0.690355D+00 -0.160927 -0.370549 Vib (Bot) 14 0.522962D+00 -0.281530 -0.648246 Vib (Bot) 15 0.449784D+00 -0.346996 -0.798987 Vib (Bot) 16 0.391090D+00 -0.407724 -0.938818 Vib (Bot) 17 0.284381D+00 -0.546100 -1.257442 Vib (Bot) 18 0.275820D+00 -0.559374 -1.288007 Vib (V=0) 0.432177D+06 5.635661 12.976589 Vib (V=0) 1 0.163115D+02 1.212494 2.791871 Vib (V=0) 2 0.481580D+01 0.682668 1.571901 Vib (V=0) 3 0.340115D+01 0.531626 1.224114 Vib (V=0) 4 0.299353D+01 0.476184 1.096454 Vib (V=0) 5 0.259214D+01 0.413658 0.952483 Vib (V=0) 6 0.243253D+01 0.386058 0.888931 Vib (V=0) 7 0.229749D+01 0.361253 0.831815 Vib (V=0) 8 0.206922D+01 0.315807 0.727172 Vib (V=0) 9 0.195784D+01 0.291776 0.671840 Vib (V=0) 10 0.172049D+01 0.235651 0.542607 Vib (V=0) 11 0.150754D+01 0.178270 0.410481 Vib (V=0) 12 0.140010D+01 0.146160 0.336545 Vib (V=0) 13 0.135240D+01 0.131106 0.301883 Vib (V=0) 14 0.122353D+01 0.087613 0.201737 Vib (V=0) 15 0.117254D+01 0.069127 0.159170 Vib (V=0) 16 0.113478D+01 0.054913 0.126443 Vib (V=0) 17 0.107522D+01 0.031495 0.072521 Vib (V=0) 18 0.107103D+01 0.029802 0.068622 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.563848D+07 6.751162 15.545124 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000705 0.000010087 -0.000000201 2 17 0.000000072 -0.000003998 -0.000029167 3 13 -0.000001208 0.000009865 0.000000127 4 17 0.000000207 -0.000004085 0.000029214 5 17 -0.000000202 -0.000010210 0.000000361 6 17 0.000000426 -0.000010002 -0.000000311 7 35 -0.000001586 0.000004127 -0.000000242 8 35 0.000001586 0.000004215 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029214 RMS 0.000009536 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Al 0.000001( 1) 0.000010( 9) 0.000000( 17) 2 Cl 0.000000( 2) -0.000004( 10) -0.000029( 18) 3 Al -0.000001( 3) 0.000010( 11) 0.000000( 19) 4 Cl 0.000000( 4) -0.000004( 12) 0.000029( 20) 5 Cl 0.000000( 5) -0.000010( 13) 0.000000( 21) 6 Cl 0.000000( 6) -0.000010( 14) 0.000000( 22) 7 Br -0.000002( 7) 0.000004( 15) 0.000000( 23) 8 Br 0.000002( 8) 0.000004( 16) 0.000000( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000029214 RMS 0.000009536 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. Eigenvalues --- 0.00036 0.00442 0.00903 0.01249 0.01329 Eigenvalues --- 0.01846 0.02146 0.02257 0.03318 0.04538 Eigenvalues --- 0.06328 0.09902 0.11399 0.13994 0.21132 Eigenvalues --- 0.24513 0.36262 0.37125 Angle between quadratic step and forces= 63.62 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000033 0.000000 0.000000 -0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.28572 0.00000 0.00000 -0.00024 -0.00024 -3.28596 Y1 0.95173 0.00001 0.00000 0.00002 0.00005 0.95179 Z1 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 X2 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 Y2 1.17312 0.00000 0.00000 -0.00036 -0.00032 1.17280 Z2 3.13636 -0.00003 0.00000 -0.00042 -0.00042 3.13594 X3 3.28572 0.00000 0.00000 0.00024 0.00024 3.28596 Y3 0.95174 0.00001 0.00000 0.00002 0.00005 0.95179 Z3 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 X4 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 Y4 1.17313 0.00000 0.00000 -0.00036 -0.00033 1.17280 Z4 -3.13636 0.00003 0.00000 0.00042 0.00042 -3.13594 X5 -5.49432 0.00000 0.00000 -0.00033 -0.00033 -5.49465 Y5 4.41238 -0.00001 0.00000 -0.00010 -0.00007 4.41231 Z5 -0.00009 0.00000 0.00000 0.00008 0.00007 -0.00002 X6 5.49431 0.00000 0.00000 0.00033 0.00033 5.49464 Y6 4.41239 -0.00001 0.00000 -0.00010 -0.00007 4.41232 Z6 0.00009 0.00000 0.00000 -0.00007 -0.00006 0.00002 X7 -4.88528 0.00000 0.00000 -0.00093 -0.00093 -4.88621 Y7 -3.06647 0.00000 0.00000 0.00031 0.00034 -3.06613 Z7 0.00004 0.00000 0.00000 -0.00005 -0.00006 -0.00002 X8 4.88528 0.00000 0.00000 0.00093 0.00093 4.88622 Y8 -3.06646 0.00000 0.00000 0.00031 0.00034 -3.06612 Z8 -0.00005 0.00000 0.00000 0.00005 0.00006 0.00002 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000932 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-1.771534D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G|Al2Br2Cl4|PCUSER|14-Mar-2011|0||# freq b3lyp/6-31g geom=connectivity||Al2Cl4Br2 cis freq||0,1|Al,-1.738727,0. 503636,-0.0000000305|Cl,-0.000003,0.620791,1.659692|Al,1.738729,0.5036 37,0.000001|Cl,0.000002,0.620795,-1.659691|Cl,-2.907469,2.334932,-0.00 0045|Cl,2.907464,2.334936,0.000045|Br,-2.585179,-1.622704,0.000023|Br, 2.585181,-1.622703,-0.000024||Version=IA32W-G03RevE.01|State=1-A|HF=-7 469.1312417|RMSD=9.071e-010|RMSF=9.536e-006|ZeroPoint=0.0092958|Therma l=0.0222456|Dipole=0.0000132,-0.3340643,0.0000019|DipoleDeriv=2.221679 6,0.021968,0.0000033,0.0548879,1.7360799,-0.0000103,0.0000019,-0.00000 97,1.2637777,-1.1855822,-0.0000068,-0.0000011,0.0000013,-0.4472984,-0. 0316227,0.0000012,-0.0442488,-0.6418584,2.2216803,-0.0219682,0.0000031 ,-0.0548876,1.7360796,0.0000103,0.0000015,0.0000097,1.263778,-1.185582 ,0.0000061,-0.0000013,-0.0000017,-0.4472986,0.0316233,0.0000019,0.0442 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9344,-0.00022969,0.,0.,-0.00323280,0.00490318,0.00369329,-0.00022972,0 .,0.00000012,0.00191296,-0.00000001,-0.00000001,0.00045928,-0.00000028 ,-0.00000118,0.00733856,0.00209158,-0.00022899,-0.00000004,-0.00351220 ,0.00391514,0.00225026,-0.02296325,0.04441952,0.00000054,-0.00351244,0 .00391542,-0.00225036,-0.00034147,0.00026474,0.,0.00090037,-0.00308550 ,-0.00000006,-0.00021434,-0.00027194,0.,0.02755175,-0.00263318,-0.0014 3544,0.00000006,0.00317781,-0.00138588,-0.00064261,0.04192442,-0.11970 540,-0.00000131,0.00317810,-0.00138604,0.00064266,0.00043886,0.0000810 7,-0.00000001,0.00257043,-0.00348779,-0.00000007,0.00027194,0.00067820 ,-0.00000001,-0.04892838,0.12664128,-0.00000001,0.,-0.00323280,0.00490 319,-0.00369329,-0.00022972,0.00000053,-0.00000134,-0.00649932,-0.0049 0334,0.00369341,-0.00022967,-0.00000001,0.,0.00045928,0.,-0.00000011,0 .00191296,0.,0.00000001,0.00048072,-0.00000035,0.00000130,0.00733856|| -0.00000070,-0.00001009,0.00000020,-0.00000007,0.00000400,0.00002917,0 .00000121,-0.00000986,-0.00000013,-0.00000021,0.00000408,-0.00002921,0 .00000020,0.00001021,-0.00000036,-0.00000043,0.00001000,0.00000031,0.0 0000159,-0.00000413,0.00000024,-0.00000159,-0.00000422,-0.00000022|||@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 5 minutes 14.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 14 14:44:17 2011.