Entering Link 1 = C:\G03W\l1.exe PID= 3944. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 ****************************************** ------------------------------------ # 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 trans freq -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.61378 0.65206 0.00001 Cl 0.00001 0. 1.66054 Al -1.61377 -0.65205 -0.00001 Cl -0.00001 0.00001 -1.66054 Cl -1.86556 -2.81079 0. Cl 1.86557 2.81079 0. Br 3.30578 -0.88868 -0.00002 Br -3.30579 0.88868 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 1.613775 0.652055 0.000010 2 17 0 0.000006 -0.000003 1.660541 3 13 0 -1.613774 -0.652052 -0.000007 4 17 0 -0.000005 0.000010 -1.660537 5 17 0 -1.865558 -2.810791 0.000001 6 17 0 1.865569 2.810792 0.000000 7 35 0 3.305783 -0.888683 -0.000018 8 35 0 -3.305789 0.888678 0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.405575 0.000000 3 Al 3.481058 2.405592 0.000000 4 Cl 2.405590 3.321078 2.405576 0.000000 5 Cl 4.908876 3.760087 2.173373 3.760090 0.000000 6 Cl 2.173372 3.760092 4.908881 3.760086 6.747111 7 Br 2.288398 3.804651 4.925245 3.804646 5.516998 8 Br 4.925251 3.804653 2.288398 3.804651 3.969929 6 7 8 6 Cl 0.000000 7 Br 3.969928 0.000000 8 Br 5.517016 6.846305 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 1.613775 0.652055 0.000010 2 17 0 0.000006 -0.000003 1.660541 3 13 0 -1.613774 -0.652052 -0.000007 4 17 0 -0.000005 0.000010 -1.660537 5 17 0 -1.865558 -2.810791 0.000000 6 17 0 1.865569 2.810792 0.000000 7 35 0 3.305783 -0.888683 -0.000018 8 35 0 -3.305789 0.888678 0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5666683 0.2194624 0.1799170 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 1613.5039089765 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) = -7469.13117899 A.U. after 12 cycles Convg = 0.8111D-08 -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 0.11429405D+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. 19 vectors were produced by pass 5. 5 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.03D-15 Conv= 1.00D-12. Inverted reduced A of dimension 147 with in-core refinement. Isotropic polarizability for W= 0.000000 110.25 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 -- -482.80886-482.80882-101.59707-101.59705-101.55131 Alpha occ. eigenvalues -- -101.55131 -61.78859 -61.78801 -56.33186 -56.33185 Alpha occ. eigenvalues -- -56.32945 -56.32939 -56.32939 -56.32937 -56.21105 Alpha occ. eigenvalues -- -56.21103 -9.53116 -9.53110 -9.48507 -9.48506 Alpha occ. eigenvalues -- -8.56427 -8.56395 -7.28992 -7.28990 -7.28812 Alpha occ. eigenvalues -- -7.28811 -7.28374 -7.28371 -7.24608 -7.24607 Alpha occ. eigenvalues -- -7.23883 -7.23883 -7.23864 -7.23863 -6.52900 Alpha occ. eigenvalues -- -6.52900 -6.51884 -6.51884 -6.51863 -6.51862 Alpha occ. eigenvalues -- -4.30154 -4.30153 -2.85448 -2.85448 -2.85421 Alpha occ. eigenvalues -- -2.85420 -2.85360 -2.85359 -2.64540 -2.64540 Alpha occ. eigenvalues -- -2.64241 -2.64241 -2.64226 -2.64225 -2.63413 Alpha occ. eigenvalues -- -2.63413 -2.63413 -2.63413 -0.91080 -0.88762 Alpha occ. eigenvalues -- -0.85045 -0.84877 -0.80176 -0.80066 -0.51975 Alpha occ. eigenvalues -- -0.50187 -0.45888 -0.43609 -0.43332 -0.41520 Alpha occ. eigenvalues -- -0.40318 -0.40247 -0.39570 -0.37994 -0.36209 Alpha occ. eigenvalues -- -0.35721 -0.35476 -0.35463 -0.33706 -0.33364 Alpha occ. eigenvalues -- -0.33255 -0.33191 Alpha virt. eigenvalues -- -0.11433 -0.09506 -0.06514 -0.01551 -0.00817 Alpha virt. eigenvalues -- -0.00676 0.01895 0.03357 0.07447 0.11324 Alpha virt. eigenvalues -- 0.12359 0.13637 0.14443 0.15787 0.17325 Alpha virt. eigenvalues -- 0.20355 0.36191 0.39052 0.39369 0.42540 Alpha virt. eigenvalues -- 0.42728 0.43315 0.45715 0.45861 0.51126 Alpha virt. eigenvalues -- 0.51329 0.51347 0.53922 0.55519 0.55610 Alpha virt. eigenvalues -- 0.56927 0.58024 0.58959 0.61059 0.63510 Alpha virt. eigenvalues -- 0.65347 0.71072 0.73479 0.82811 0.83352 Alpha virt. eigenvalues -- 6.88538 6.92427 43.06777 43.58377 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.436424 0.108431 -0.066387 0.108430 -0.003988 0.308907 2 Cl 0.108431 17.242086 0.108430 -0.054416 -0.022440 -0.022440 3 Al -0.066387 0.108430 11.436423 0.108431 0.308907 -0.003988 4 Cl 0.108430 -0.054416 0.108431 17.242086 -0.022440 -0.022440 5 Cl -0.003988 -0.022440 0.308907 -0.022440 17.024195 -0.000002 6 Cl 0.308907 -0.022440 -0.003988 -0.022440 -0.000002 17.024195 7 Br 0.353173 -0.025152 -0.002487 -0.025152 0.000011 -0.019013 8 Br -0.002487 -0.025152 0.353173 -0.025152 -0.019013 0.000011 7 8 1 Al 0.353173 -0.002487 2 Cl -0.025152 -0.025152 3 Al -0.002487 0.353173 4 Cl -0.025152 -0.025152 5 Cl 0.000011 -0.019013 6 Cl -0.019013 0.000011 7 Br 34.901544 -0.000002 8 Br -0.000002 34.901544 Mulliken atomic charges: 1 1 Al 0.757497 2 Cl -0.309346 3 Al 0.757498 4 Cl -0.309346 5 Cl -0.265229 6 Cl -0.265229 7 Br -0.182922 8 Br -0.182922 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 0.757497 2 Cl -0.309346 3 Al 0.757498 4 Cl -0.309346 5 Cl -0.265229 6 Cl -0.265229 7 Br -0.182922 8 Br -0.182922 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Al 1.743107 2 Cl -0.759511 3 Al 1.743107 4 Cl -0.759511 5 Cl -0.536344 6 Cl -0.536345 7 Br -0.447252 8 Br -0.447252 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 1.743107 2 Cl -0.759511 3 Al 1.743107 4 Cl -0.759511 5 Cl -0.536344 6 Cl -0.536345 7 Br -0.447252 8 Br -0.447252 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 5199.3315 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= -121.4905 YY= -128.2435 ZZ= -116.4450 XY= -1.9566 XZ= 0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5692 YY= -6.1838 ZZ= 5.6147 XY= -1.9566 XZ= 0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -0.0001 ZZZ= -0.0001 XYY= -0.0001 XXY= -0.0001 XXZ= 0.0000 XZZ= -0.0001 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3596.7950 YYYY= -1704.4832 ZZZZ= -585.8592 XXXY= -182.9328 XXXZ= 0.0051 YYYX= -241.7178 YYYZ= -0.0013 ZZZX= 0.0046 ZZZY= -0.0011 XXYY= -891.4629 XXZZ= -666.4896 YYZZ= -365.3641 XXYZ= 0.0001 YYXZ= 0.0012 ZZXY= -45.7161 N-N= 1.613503908977D+03 E-N=-2.103494939804D+04 KE= 7.442173670476D+03 Exact polarizability: 129.648 -5.996 126.596 -0.001 0.000 74.513 Approx polarizability: 157.639 -22.552 183.571 -0.001 0.000 101.079 Full mass-weighted force constant matrix: Low frequencies --- -4.9946 -3.6918 -3.0961 -0.0138 -0.0132 -0.0030 Low frequencies --- 17.3195 48.4054 65.3536 Diagonal vibrational polarizability: 131.0545365 53.7994716 55.1224365 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 -- 17.3195 48.4054 65.3535 Red. masses -- 43.8274 45.5491 53.9437 Frc consts -- 0.0077 0.0629 0.1357 IR Inten -- 0.1744 0.1187 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 0.11 0.00 0.00 0.00 0.12 0.19 -0.17 0.00 2 17 -0.03 0.37 0.00 0.00 0.00 0.11 0.00 0.00 -0.09 3 13 0.08 0.11 0.00 0.00 0.00 0.12 -0.19 0.17 0.00 4 17 -0.03 0.37 0.00 0.00 0.00 0.11 0.00 0.00 0.09 5 17 0.48 0.06 0.00 0.00 0.00 0.59 -0.41 0.19 0.00 6 17 0.48 0.06 0.00 0.00 0.00 0.59 0.41 -0.19 0.00 7 35 -0.23 -0.23 0.00 0.00 0.00 -0.35 0.46 0.12 0.00 8 35 -0.23 -0.23 0.00 0.00 0.00 -0.35 -0.46 -0.12 0.00 4 5 6 A A A Frequencies -- 90.3450 107.5094 109.4384 Red. masses -- 38.7920 35.5092 37.4505 Frc consts -- 0.1866 0.2418 0.2643 IR Inten -- 0.0000 10.4015 18.9820 Atom AN X Y Z X Y Z X Y Z 1 13 0.05 -0.28 0.00 0.00 0.00 0.35 0.28 0.17 0.00 2 17 0.00 0.00 0.04 0.00 0.00 0.47 0.31 0.08 0.00 3 13 -0.05 0.28 0.00 0.00 0.00 0.35 0.28 0.17 0.00 4 17 0.00 0.00 -0.04 0.00 0.00 0.47 0.31 0.08 0.00 5 17 0.56 0.21 0.00 0.00 0.00 -0.36 -0.42 0.26 0.00 6 17 -0.56 -0.21 0.00 0.00 0.00 -0.36 -0.42 0.26 0.00 7 35 0.18 -0.16 0.00 0.00 0.00 -0.17 -0.05 -0.21 0.00 8 35 -0.18 0.16 0.00 0.00 0.00 -0.17 -0.05 -0.21 0.00 7 8 9 A A A Frequencies -- 110.9922 137.9148 148.5012 Red. masses -- 35.9314 30.8543 38.6021 Frc consts -- 0.2608 0.3458 0.5016 IR Inten -- 0.0000 0.0000 14.1263 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.04 0.00 0.00 0.58 0.02 -0.19 0.00 2 17 -0.19 0.61 0.00 -0.33 -0.02 0.00 -0.25 0.51 0.00 3 13 0.00 0.00 0.04 0.00 0.00 -0.58 0.02 -0.19 0.00 4 17 0.19 -0.61 0.00 0.33 0.02 0.00 -0.25 0.51 0.00 5 17 0.00 0.00 -0.29 0.00 0.00 0.20 -0.22 -0.19 0.00 6 17 0.00 0.00 0.29 0.00 0.00 -0.20 -0.22 -0.19 0.00 7 35 0.00 0.00 -0.11 0.00 0.00 -0.12 0.21 -0.08 0.00 8 35 0.00 0.00 0.11 0.00 0.00 0.12 0.21 -0.08 0.00 10 11 12 A A A Frequencies -- 179.0795 227.0120 259.8872 Red. masses -- 35.7201 32.0353 37.8673 Frc consts -- 0.6749 0.9727 1.5069 IR Inten -- 0.0000 0.0000 53.2262 Atom AN X Y Z X Y Z X Y Z 1 13 -0.34 -0.26 0.00 0.00 0.00 0.44 -0.10 -0.17 0.00 2 17 0.00 0.00 0.32 0.53 0.17 0.00 0.48 0.21 0.00 3 13 0.34 0.26 0.00 0.00 0.00 -0.44 -0.10 -0.17 0.00 4 17 0.00 0.00 -0.32 -0.53 -0.17 0.00 0.48 0.21 0.00 5 17 -0.07 0.41 0.00 0.00 0.00 -0.05 -0.06 -0.38 0.00 6 17 0.07 -0.41 0.00 0.00 0.00 0.05 -0.06 -0.38 0.00 7 35 -0.10 0.18 0.00 0.00 0.00 0.03 -0.15 0.13 0.00 8 35 0.10 -0.18 0.00 0.00 0.00 -0.03 -0.15 0.13 0.00 13 14 15 A A A Frequencies -- 278.4186 352.6591 399.6000 Red. masses -- 37.1524 29.3572 30.7949 Frc consts -- 1.6968 2.1512 2.8972 IR Inten -- 0.0000 136.5218 396.1697 Atom AN X Y Z X Y Z X Y Z 1 13 -0.03 0.10 0.00 0.00 0.00 0.59 0.62 0.08 0.00 2 17 0.00 0.00 0.62 0.00 0.00 -0.38 -0.18 -0.05 0.00 3 13 0.03 -0.10 0.00 0.00 0.00 0.59 0.62 0.08 0.00 4 17 0.00 0.00 -0.62 0.00 0.00 -0.38 -0.18 -0.05 0.00 5 17 -0.05 -0.28 0.00 0.00 0.00 -0.04 -0.04 -0.23 0.00 6 17 0.05 0.28 0.00 0.00 0.00 -0.04 -0.04 -0.23 0.00 7 35 0.13 -0.10 0.00 0.00 0.00 -0.02 -0.11 0.10 0.00 8 35 -0.13 0.10 0.00 0.00 0.00 -0.02 -0.11 0.10 0.00 16 17 18 A A A Frequencies -- 440.8279 551.7679 560.8122 Red. masses -- 29.8836 29.4435 29.3656 Frc consts -- 3.4215 5.2814 5.4416 IR Inten -- 0.0000 0.0000 249.4758 Atom AN X Y Z X Y Z X Y Z 1 13 0.65 0.06 0.00 -0.11 0.61 0.00 -0.16 0.61 0.00 2 17 0.00 0.00 0.17 0.00 0.00 0.02 0.00 -0.02 0.00 3 13 -0.65 -0.06 0.00 0.11 -0.61 0.00 -0.16 0.61 0.00 4 17 0.00 0.00 -0.17 0.00 0.00 -0.02 0.00 -0.02 0.00 5 17 0.04 0.16 0.00 0.03 0.32 0.00 -0.03 -0.30 0.00 6 17 -0.04 -0.16 0.00 -0.03 -0.32 0.00 -0.03 -0.30 0.00 7 35 -0.11 0.09 0.00 0.06 -0.06 0.00 0.07 -0.06 0.00 8 35 0.11 -0.09 0.00 -0.06 0.06 0.00 0.07 -0.06 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 -- 3184.827988223.46526********** X 0.99959 0.02848 0.00000 Y -0.02848 0.99959 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) 0.02720 0.01053 0.00863 Rotational constants (GHZ): 0.56667 0.21946 0.17992 Zero-point vibrational energy 24438.8 (Joules/Mol) 5.84101 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.92 69.64 94.03 129.99 154.68 (Kelvin) 157.46 159.69 198.43 213.66 257.66 326.62 373.92 400.58 507.40 574.93 634.25 793.87 806.88 Zero-point correction= 0.009308 (Hartree/Particle) Thermal correction to Energy= 0.022248 Thermal correction to Enthalpy= 0.023192 Thermal correction to Gibbs Free Energy= -0.035704 Sum of electronic and zero-point Energies= -7469.121871 Sum of electronic and thermal Energies= -7469.108931 Sum of electronic and thermal Enthalpies= -7469.107987 Sum of electronic and thermal Free Energies= -7469.166883 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.961 37.299 123.958 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.929 Vibrational 12.183 31.337 46.562 Vibration 1 0.593 1.986 6.920 Vibration 2 0.595 1.978 4.882 Vibration 3 0.597 1.971 4.289 Vibration 4 0.602 1.956 3.653 Vibration 5 0.606 1.943 3.313 Vibration 6 0.606 1.942 3.279 Vibration 7 0.607 1.940 3.251 Vibration 8 0.614 1.915 2.833 Vibration 9 0.618 1.904 2.691 Vibration 10 0.629 1.868 2.338 Vibration 11 0.651 1.800 1.902 Vibration 12 0.668 1.746 1.663 Vibration 13 0.679 1.713 1.543 Vibration 14 0.729 1.570 1.154 Vibration 15 0.766 1.471 0.964 Vibration 16 0.801 1.381 0.824 Vibration 17 0.907 1.136 0.541 Vibration 18 0.916 1.116 0.522 Q Log10(Q) Ln(Q) Total Bot 0.264739D+17 16.422818 37.814936 Total V=0 0.506175D+21 20.704301 47.673414 Vib (Bot) 0.176020D+02 1.245562 2.868013 Vib (Bot) 1 0.119614D+02 1.077781 2.481682 Vib (Bot) 2 0.427131D+01 0.630561 1.451921 Vib (Bot) 3 0.315773D+01 0.499374 1.149852 Vib (Bot) 4 0.227564D+01 0.357104 0.822261 Vib (Bot) 5 0.190606D+01 0.280136 0.645036 Vib (Bot) 6 0.187170D+01 0.272237 0.626848 Vib (Bot) 7 0.184489D+01 0.265970 0.612420 Vib (Bot) 8 0.147518D+01 0.168845 0.388781 Vib (Bot) 9 0.136602D+01 0.135458 0.311905 Vib (Bot) 10 0.112193D+01 0.049965 0.115049 Vib (Bot) 11 0.868740D+00 -0.061110 -0.140711 Vib (Bot) 12 0.747411D+00 -0.126441 -0.291140 Vib (Bot) 13 0.691124D+00 -0.160444 -0.369435 Vib (Bot) 14 0.522262D+00 -0.282112 -0.649586 Vib (Bot) 15 0.446168D+00 -0.350502 -0.807061 Vib (Bot) 16 0.391893D+00 -0.406833 -0.936767 Vib (Bot) 17 0.283935D+00 -0.546781 -1.259011 Vib (Bot) 18 0.276919D+00 -0.557647 -1.284031 Vib (V=0) 0.336546D+06 5.527045 12.726491 Vib (V=0) 1 0.124718D+02 1.095930 2.523471 Vib (V=0) 2 0.480048D+01 0.681284 1.568715 Vib (V=0) 3 0.369707D+01 0.567857 1.307540 Vib (V=0) 4 0.282992D+01 0.451774 1.040249 Vib (V=0) 5 0.247055D+01 0.392793 0.904439 Vib (V=0) 6 0.243734D+01 0.386915 0.890905 Vib (V=0) 7 0.241144D+01 0.382277 0.880226 Vib (V=0) 8 0.205761D+01 0.313364 0.721547 Vib (V=0) 9 0.195466D+01 0.291070 0.670214 Vib (V=0) 10 0.172830D+01 0.237619 0.547139 Vib (V=0) 11 0.150235D+01 0.176772 0.407032 Vib (V=0) 12 0.139923D+01 0.145891 0.335925 Vib (V=0) 13 0.135303D+01 0.131306 0.302343 Vib (V=0) 14 0.122302D+01 0.087433 0.201323 Vib (V=0) 15 0.117012D+01 0.068232 0.157109 Vib (V=0) 16 0.113528D+01 0.055103 0.126879 Vib (V=0) 17 0.107499D+01 0.031406 0.072316 Vib (V=0) 18 0.107156D+01 0.030018 0.069118 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.580214D+07 6.763588 15.573737 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000155492 0.000304574 -0.000000664 2 17 -0.000000393 -0.000000098 0.000042670 3 13 -0.000155303 -0.000304851 0.000000622 4 17 0.000000176 0.000000121 -0.000042788 5 17 0.000019160 0.000189164 -0.000000091 6 17 -0.000019172 -0.000188943 0.000000149 7 35 0.000039120 -0.000054765 0.000000156 8 35 -0.000039080 0.000054799 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304851 RMS 0.000115276 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Al 0.000155( 1) 0.000305( 9) -0.000001( 17) 2 Cl 0.000000( 2) 0.000000( 10) 0.000043( 18) 3 Al -0.000155( 3) -0.000305( 11) 0.000001( 19) 4 Cl 0.000000( 4) 0.000000( 12) -0.000043( 20) 5 Cl 0.000019( 5) 0.000189( 13) 0.000000( 21) 6 Cl -0.000019( 6) -0.000189( 14) 0.000000( 22) 7 Br 0.000039( 7) -0.000055( 15) 0.000000( 23) 8 Br -0.000039( 8) 0.000055( 16) 0.000000( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000304851 RMS 0.000115276 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 --- 0.00054 0.00438 0.00899 0.01259 0.01684 Eigenvalues --- 0.01695 0.01847 0.02339 0.03299 0.04525 Eigenvalues --- 0.06426 0.09993 0.11395 0.14016 0.21081 Eigenvalues --- 0.24670 0.36292 0.37051 Angle between quadratic step and forces= 57.89 degrees. Linear search not attempted -- first point. TrRot= 0.000001 0.000001 0.000000 0.000007 0.000000 0.000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.04959 0.00016 0.00000 0.00205 0.00203 3.05162 Y1 1.23221 0.00030 0.00000 0.00160 0.00164 1.23385 Z1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 X2 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Y2 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Z2 3.13797 0.00004 0.00000 -0.00079 -0.00079 3.13718 X3 -3.04959 -0.00016 0.00000 -0.00205 -0.00203 -3.05162 Y3 -1.23220 -0.00030 0.00000 -0.00160 -0.00164 -1.23384 Z3 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 X4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Y4 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 Z4 -3.13796 -0.00004 0.00000 0.00078 0.00078 -3.13718 X5 -3.52539 0.00002 0.00000 -0.00159 -0.00151 -3.52691 Y5 -5.31163 0.00019 0.00000 -0.00027 -0.00032 -5.31195 Z5 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 X6 3.52541 -0.00002 0.00000 0.00157 0.00149 3.52691 Y6 5.31163 -0.00019 0.00000 0.00027 0.00032 5.31195 Z6 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 X7 6.24702 0.00004 0.00000 0.00137 0.00139 6.24842 Y7 -1.67937 -0.00005 0.00000 0.00024 0.00033 -1.67904 Z7 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 X8 -6.24704 -0.00004 0.00000 -0.00136 -0.00138 -6.24842 Y8 1.67936 0.00005 0.00000 -0.00023 -0.00032 1.67904 Z8 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.002029 0.001800 NO RMS Displacement 0.000993 0.001200 YES Predicted change in Energy=-7.275087D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G|Al2Br2Cl4|PCUSER|14-Mar-2011|0||# freq b3lyp/6-31g geom=connectivity||Al2Cl4Br2 trans freq||0,1|Al,1.613775,0 .652055,0.00001|Cl,0.000006,-0.000003,1.660541|Al,-1.613774,-0.652052, -0.000007|Cl,-0.000005,0.00001,-1.660537|Cl,-1.865558,-2.810791,0.0000 001159|Cl,1.865569,2.810792,0.0000001159|Br,3.305783,-0.888683,-0.0000 18|Br,-3.305789,0.888678,0.000015||Version=IA32W-G03RevE.01|State=1-A| HF=-7469.131179|RMSD=8.111e-009|RMSF=1.153e-004|ZeroPoint=0.0093082|Th ermal=0.0222477|Dipole=-0.0000058,0.0000041,0.0000037|DipoleDeriv=2.20 45158,0.1048427,-0.0000031,0.1489733,1.7611713,0.0000019,-0.0000008,0. 0000021,1.2636352,-1.1240439,-0.1981972,-0.0000002,-0.2520984,-0.51285 71,0.0000002,-0.0000039,-0.0000013,-0.6416315,2.2045164,0.1048427,-0.0 000024,0.148974,1.7611704,0.0000014,0.0000005,0.000002,1.2636354,-1.12 40441,-0.1981969,-0.0000003,-0.2520984,-0.5128572,0.0000012,-0.0000049 ,-0.0000001,-0.641631,-0.4749562,-0.0236492,0.0000007,-0.1218273,-0.78 24476,-0.0000006,0.0000004,0.000001,-0.3516291,-0.4749566,-0.0236507,0 .0000008,-0.1218284,-0.7824478,-0.0000007,0.0000006,0.0000017,-0.35162 91,-0.6055151,0.1170042,0.0000024,0.2249529,-0.4658668,-0.0000019,0.00 00046,-0.0000031,-0.2703752,-0.6055163,0.1170043,0.000002,0.2249522,-0 .4658653,-0.0000016,0.0000034,-0.0000023,-0.2703749|Polar=129.6483794, -5.9961497,126.5964668,-0.0005373,0.0000982,74.5131123|PG=C01 [X(Al2Br 2Cl4)]|NImag=0||0.14503051,-0.03252612,0.22358631,-0.00000278,-0.00000 025,0.05637115,-0.02307918,-0.00602808,0.00905731,0.05431598,-0.005582 32,-0.01027454,0.00380751,0.01270032,0.01971224,0.02081737,0.00796870, -0.03233362,-0.00000177,-0.00000095,0.08209179,-0.01839346,-0.01012238 ,0.00000002,-0.02307724,-0.00558137,-0.02081551,0.14503078,-0.01012242 ,0.00248409,-0.00000010,-0.00602722,-0.01027417,-0.00796777,-0.0325268 0,0.22358540,0.00000002,-0.00000011,0.02814516,-0.00905549,-0.00380662 ,-0.03233189,-0.00000270,-0.00000039,0.05637091,-0.02307743,-0.0060272 7,-0.00905572,0.00586567,0.00221830,-0.00000010,-0.02307914,-0.0060281 0,0.00905725,0.05431627,-0.00558140,-0.01027417,-0.00380665,0.00221831 ,0.00350660,0.00000007,-0.00558236,-0.01027455,0.00380754,0.01270038,0 .01971227,-0.02081573,-0.00796780,-0.03233206,-0.00000011,0.00000008,- 0.01835167,0.02081732,0.00796873,-0.03233353,-0.00000142,-0.00000102,0 .08209187,0.00104634,0.00131098,0.,-0.00107539,-0.00370000,-0.00128133 ,-0.00898654,-0.01381079,0.00000005,-0.00107531,-0.00370000,0.00128131 ,0.01017291,0.00299721,-0.00003309,0.,-0.00245033,-0.00222050,-0.00030 272,-0.01192124,-0.13662884,0.00000048,-0.00245026,-0.00222047,0.00030 264,0.01607320,0.14374130,-0.00000001,0.,-0.00347397,-0.00292724,-0.00 354447,0.00065599,0.00000005,0.00000041,-0.00654189,0.00292722,0.00354 450,0.00065603,-0.00000005,-0.00000041,0.00580557,-0.00898664,-0.01381 143,0.00000006,-0.00107532,-0.00369999,0.00128130,0.00104635,0.0013109 8,-0.00000001,-0.00107542,-0.00370002,-0.00128133,-0.00005478,-0.00043 621,0.,0.01017303,-0.01192190,-0.13662920,0.00000063,-0.00245025,-0.00 222043,0.00030263,0.00299720,-0.00003309,-0.00000001,-0.00245033,-0.00 222049,-0.00030271,-0.00043621,-0.00025237,0.,0.01607387,0.14374163,0. 00000006,0.00000057,-0.00654185,0.00292723,0.00354449,0.00065603,-0.00 000001,0.,-0.00347397,-0.00292725,-0.00354447,0.00065599,0.,0.,0.00045 212,-0.00000006,-0.00000055,0.00580553,-0.07535271,0.06602693,0.000001 12,-0.00593720,0.00182254,0.00233343,0.00281257,0.00117739,-0.00000002 ,-0.00593742,0.00182257,-0.00233344,-0.00032388,-0.00057911,0.,0.00029 665,-0.00123327,0.00000004,0.08497333,0.06347394,-0.06724584,-0.000001 14,0.00101860,0.00088539,0.00050088,-0.00073701,-0.00161358,0.00000002 ,0.00101871,0.00088541,-0.00050081,-0.00015146,0.00046779,0.,0.0044142 6,-0.00285383,-0.00000004,-0.06913444,0.06927377,0.00000110,-0.0000011 2,-0.00644526,0.00611066,-0.00123951,-0.00019333,-0.00000003,0.,-0.003 38955,-0.00611064,0.00123952,-0.00019331,0.,0.,0.00051448,0.00000004,0 .,0.00193167,-0.00000114,0.00000110,0.00730600,0.00281258,0.00117737,0 .,-0.00593732,0.00182250,-0.00233339,-0.07535333,0.06602697,0.00000091 ,-0.00593723,0.00182252,0.00233341,0.00029663,-0.00123325,0.00000003,- 0.00032388,-0.00057911,0.,-0.00053134,0.00009739,0.,0.08497388,-0.0007 3699,-0.00161357,0.,0.00101866,0.00088541,-0.00050083,0.06347396,-0.06 724525,-0.00000092,0.00101857,0.00088540,0.00050089,0.00441427,-0.0028 5381,-0.00000003,-0.00015146,0.00046778,0.,0.00009739,0.00020089,0.,-0 .06913440,0.06927314,-0.00000003,0.,-0.00338954,-0.00611058,0.00123948 ,-0.00019330,0.00000087,-0.00000087,-0.00644524,0.00611065,-0.00123949 ,-0.00019331,0.00000003,0.,0.00193167,0.,0.,0.00051448,0.,0.,0.0004693 0,-0.00000095,0.00000088,0.00730595||-0.00015549,-0.00030457,0.0000006 6,0.00000039,0.00000010,-0.00004267,0.00015530,0.00030485,-0.00000062, -0.00000018,-0.00000012,0.00004279,-0.00001916,-0.00018916,0.00000009, 0.00001917,0.00018894,-0.00000015,-0.00003912,0.00005476,-0.00000016,0 .00003908,-0.00005480,0.00000005|||@ A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball Job cpu time: 0 days 0 hours 5 minutes 7.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 14 16:21:39 2011.