Entering Link 1 = C:\G03W\l1.exe PID= 3372. 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 ****************************************** ------------------------------------ # 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 geminal freq ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -2.32535 -0.00035 0. Cl -0.5953 -0.00024 -1.65939 Al 1.1596 -0.00001 0. Cl -0.5953 -0.00022 1.65939 Cl -3.37093 1.90604 0. Br 2.14259 2.06422 -0.00001 Br 2.14362 -2.0638 0. Cl -3.37156 -1.90617 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 -2.325351 -0.000346 -0.000001 2 17 0 -0.595304 -0.000239 -1.659386 3 13 0 1.159604 -0.000006 0.000004 4 17 0 -0.595297 -0.000221 1.659388 5 17 0 -3.370927 1.906039 -0.000001 6 35 0 2.142586 2.064224 -0.000013 7 35 0 2.143620 -2.063805 0.000003 8 17 0 -3.371560 -1.906174 0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.397211 0.000000 3 Al 3.484955 2.415218 0.000000 4 Cl 2.397219 3.318774 2.415209 0.000000 5 Cl 2.174289 3.753870 4.915152 3.753867 0.000000 6 Br 4.921881 3.809405 2.286329 3.809403 5.515782 7 Br 4.922354 3.809669 2.286384 3.809672 6.794843 8 Cl 2.174105 3.754171 4.915783 3.754172 3.812213 6 7 8 6 Br 0.000000 7 Br 4.128029 0.000000 8 Cl 6.794841 5.517432 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 -2.325351 -0.000346 0.000000 2 17 0 -0.595304 -0.000239 -1.659386 3 13 0 1.159604 -0.000006 0.000004 4 17 0 -0.595297 -0.000221 1.659388 5 17 0 -3.370927 1.906039 0.000000 6 35 0 2.142586 2.064224 -0.000013 7 35 0 2.143620 -2.063805 0.000003 8 17 0 -3.371560 -1.906174 0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4515992 0.2636478 0.1906513 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 1627.3038490483 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) = -7469.13106667 A.U. after 13 cycles Convg = 0.9829D-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 0.11438416D+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. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.05D-15 Conv= 1.00D-12. Inverted reduced A of dimension 146 with in-core refinement. Isotropic polarizability for W= 0.000000 110.33 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 -- -482.81017-482.81013-101.59683-101.59680-101.54984 Alpha occ. eigenvalues -- -101.54981 -61.78994 -61.78931 -56.33319 -56.33318 Alpha occ. eigenvalues -- -56.33086 -56.33082 -56.33065 -56.33060 -56.21605 Alpha occ. eigenvalues -- -56.20577 -9.53091 -9.53085 -9.48363 -9.48359 Alpha occ. eigenvalues -- -8.56563 -8.56528 -7.28969 -7.28967 -7.28785 Alpha occ. eigenvalues -- -7.28784 -7.28350 -7.28346 -7.24466 -7.24463 Alpha occ. eigenvalues -- -7.23740 -7.23735 -7.23718 -7.23714 -6.53032 Alpha occ. eigenvalues -- -6.53031 -6.52022 -6.52020 -6.52001 -6.51999 Alpha occ. eigenvalues -- -4.30512 -4.29771 -2.85815 -2.85796 -2.85717 Alpha occ. eigenvalues -- -2.85052 -2.85020 -2.84984 -2.64677 -2.64669 Alpha occ. eigenvalues -- -2.64379 -2.64371 -2.64364 -2.64355 -2.63552 Alpha occ. eigenvalues -- -2.63551 -2.63551 -2.63550 -0.91055 -0.88730 Alpha occ. eigenvalues -- -0.85220 -0.84365 -0.80707 -0.79877 -0.51969 Alpha occ. eigenvalues -- -0.50149 -0.45867 -0.43610 -0.43305 -0.41340 Alpha occ. eigenvalues -- -0.40467 -0.40204 -0.39545 -0.37957 -0.36198 Alpha occ. eigenvalues -- -0.36000 -0.35045 -0.34696 -0.34203 -0.34183 Alpha occ. eigenvalues -- -0.33186 -0.32938 Alpha virt. eigenvalues -- -0.11421 -0.09495 -0.06553 -0.01934 -0.00784 Alpha virt. eigenvalues -- -0.00252 0.01861 0.03509 0.07357 0.11603 Alpha virt. eigenvalues -- 0.12363 0.13643 0.13907 0.16003 0.17394 Alpha virt. eigenvalues -- 0.20353 0.36091 0.38948 0.39643 0.41270 Alpha virt. eigenvalues -- 0.43205 0.44890 0.45017 0.46095 0.50556 Alpha virt. eigenvalues -- 0.52094 0.52744 0.52988 0.55036 0.55505 Alpha virt. eigenvalues -- 0.57330 0.57865 0.58319 0.61146 0.63056 Alpha virt. eigenvalues -- 0.66715 0.68327 0.77011 0.80207 0.84155 Alpha virt. eigenvalues -- 6.88363 6.92189 43.03800 43.59932 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.364099 0.126373 -0.066132 0.126372 0.318960 -0.002878 2 Cl 0.126373 17.242501 0.090926 -0.054625 -0.022973 -0.024559 3 Al -0.066132 0.090926 11.503488 0.090926 -0.003463 0.344268 4 Cl 0.126372 -0.054625 0.090926 17.242501 -0.022973 -0.024559 5 Cl 0.318960 -0.022973 -0.003463 -0.022973 17.017673 0.000010 6 Br -0.002878 -0.024559 0.344268 -0.024559 0.000010 34.906958 7 Br -0.002880 -0.024546 0.344263 -0.024546 -0.000002 -0.015953 8 Cl 0.318968 -0.022956 -0.003462 -0.022956 -0.022463 -0.000002 7 8 1 Al -0.002880 0.318968 2 Cl -0.024546 -0.022956 3 Al 0.344263 -0.003462 4 Cl -0.024546 -0.022956 5 Cl -0.000002 -0.022463 6 Br -0.015953 -0.000002 7 Br 34.906948 0.000010 8 Cl 0.000010 17.017535 Mulliken atomic charges: 1 1 Al 0.817118 2 Cl -0.310142 3 Al 0.699184 4 Cl -0.310141 5 Cl -0.264768 6 Br -0.183284 7 Br -0.183294 8 Cl -0.264673 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 0.817118 2 Cl -0.310142 3 Al 0.699184 4 Cl -0.310141 5 Cl -0.264768 6 Br -0.183284 7 Br -0.183294 8 Cl -0.264673 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Al 1.784738 2 Cl -0.758866 3 Al 1.699346 4 Cl -0.758866 5 Cl -0.532067 6 Br -0.451108 7 Br -0.451121 8 Cl -0.532056 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 1.784738 2 Cl -0.758866 3 Al 1.699346 4 Cl -0.758866 5 Cl -0.532067 6 Br -0.451108 7 Br -0.451121 8 Cl -0.532056 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4998.2352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3028 Y= -0.0019 Z= 0.0000 Tot= 1.3028 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.2793 YY= -125.9129 ZZ= -116.4443 XY= 0.0039 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7338 YY= -3.3674 ZZ= 6.1012 XY= 0.0039 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 146.9669 YYY= 0.0103 ZZZ= -0.0003 XYY= 55.3555 XXY= -0.0004 XXZ= -0.0003 XZZ= 38.6984 YZZ= 0.0046 YYZ= -0.0002 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3689.3780 YYYY= -1651.8523 ZZZZ= -585.3267 XXXY= -0.0259 XXXZ= 0.0037 YYYX= -0.0346 YYYZ= 0.0018 ZZZX= 0.0027 ZZZY= 0.0019 XXYY= -936.9473 XXZZ= -661.0581 YYZZ= -375.8616 XXYZ= 0.0010 YYXZ= 0.0009 ZZXY= -0.0077 N-N= 1.627303849048D+03 E-N=-2.106252043909D+04 KE= 7.442179725292D+03 Exact polarizability: 124.852 -0.003 131.723 0.000 0.000 74.417 Approx polarizability: 145.350 -0.008 196.671 0.000 0.000 100.917 Full mass-weighted force constant matrix: Low frequencies --- -5.0848 -1.5901 0.0086 0.0095 0.0125 3.5060 Low frequencies --- 18.6588 48.5755 65.7362 Diagonal vibrational polarizability: 129.2721650 54.9298718 52.1824410 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 18.6481 48.5729 65.7362 Red. masses -- 44.2072 42.2530 49.9251 Frc consts -- 0.0091 0.0587 0.1271 IR Inten -- 0.2051 0.0000 0.6167 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.04 0.00 0.00 0.00 0.00 -0.30 0.00 0.00 2 17 0.00 -0.33 0.00 0.00 0.07 0.00 -0.19 0.00 0.08 3 13 0.00 -0.12 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 4 17 0.00 -0.33 0.00 0.00 -0.07 0.00 -0.19 0.00 -0.08 5 17 0.44 0.28 0.00 0.00 0.00 0.64 -0.47 -0.09 0.00 6 35 -0.32 0.04 0.00 0.00 0.00 -0.29 0.36 -0.22 0.00 7 35 0.32 0.04 0.00 0.00 0.00 0.29 0.36 0.22 0.00 8 17 -0.44 0.28 0.00 0.00 0.00 -0.64 -0.47 0.09 0.00 4 5 6 A A A Frequencies -- 85.1737 108.3327 109.1159 Red. masses -- 42.9977 35.9214 39.0194 Frc consts -- 0.1838 0.2484 0.2737 IR Inten -- 0.0831 9.2173 16.4778 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.40 0.00 0.00 0.00 0.22 0.16 0.00 0.00 2 17 0.00 -0.21 0.00 0.08 -0.01 0.47 0.27 0.00 0.07 3 13 0.00 0.30 0.00 0.00 0.00 0.48 0.39 0.00 0.00 4 17 0.00 -0.21 0.00 -0.08 0.01 0.47 0.27 0.00 -0.07 5 17 0.43 -0.18 0.00 0.00 0.00 -0.31 -0.42 -0.31 0.00 6 35 0.28 0.19 0.00 0.00 0.00 -0.19 -0.03 0.25 0.00 7 35 -0.28 0.19 0.00 0.00 0.00 -0.19 -0.03 -0.25 0.00 8 17 -0.43 -0.17 0.00 0.00 0.00 -0.31 -0.42 0.31 0.00 7 8 9 A A A Frequencies -- 110.9060 141.1954 152.2596 Red. masses -- 36.8049 30.4792 35.7217 Frc consts -- 0.2667 0.3580 0.4879 IR Inten -- 0.0006 0.9885 14.7995 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.00 0.00 0.00 0.57 0.00 -0.32 0.00 2 17 0.00 0.66 0.00 -0.31 0.00 0.07 0.00 0.53 0.00 3 13 0.00 0.00 0.00 0.00 0.00 -0.56 0.00 -0.09 0.00 4 17 0.00 -0.66 0.00 0.31 0.00 0.07 0.00 0.53 0.00 5 17 0.00 0.00 -0.22 0.00 0.00 -0.27 0.34 -0.18 0.00 6 35 0.00 0.00 -0.15 0.00 0.00 0.08 -0.11 -0.08 0.00 7 35 0.00 0.00 0.14 0.00 0.00 0.08 0.11 -0.08 0.00 8 17 0.00 0.00 0.22 0.00 0.00 -0.27 -0.34 -0.18 0.00 10 11 12 A A A Frequencies -- 174.4156 226.2139 250.2501 Red. masses -- 39.9273 32.0201 40.1385 Frc consts -- 0.7156 0.9654 1.4810 IR Inten -- 0.7806 0.1101 26.8401 Atom AN X Y Z X Y Z X Y Z 1 13 -0.49 0.00 0.00 0.00 0.00 0.41 -0.24 0.00 0.00 2 17 -0.19 0.00 0.29 0.55 0.00 0.02 0.43 0.00 0.42 3 13 0.28 0.00 0.00 0.00 0.00 -0.45 0.08 0.00 0.00 4 17 -0.19 0.00 -0.29 -0.55 0.00 0.02 0.43 0.00 -0.42 5 17 0.04 0.37 0.00 0.00 0.00 0.06 -0.07 0.20 0.00 6 35 0.10 0.27 0.00 0.00 0.00 -0.03 -0.13 -0.22 0.00 7 35 0.10 -0.27 0.00 0.00 0.00 -0.03 -0.13 0.22 0.00 8 17 0.04 -0.37 0.00 0.00 0.00 0.06 -0.08 -0.20 0.00 13 14 15 A A A Frequencies -- 288.8677 353.1928 388.5076 Red. masses -- 34.5090 29.3290 30.6552 Frc consts -- 1.6966 2.1556 2.7262 IR Inten -- 38.6433 137.4543 293.2753 Atom AN X Y Z X Y Z X Y Z 1 13 0.27 0.00 0.00 0.00 0.00 0.63 0.19 0.00 0.00 2 17 -0.28 0.00 0.47 0.01 0.00 -0.38 -0.18 0.00 -0.13 3 13 0.11 0.00 0.00 0.00 0.00 0.55 0.88 0.00 0.00 4 17 -0.28 0.00 -0.47 -0.01 0.00 -0.38 -0.18 0.00 0.13 5 17 0.19 -0.35 0.00 0.00 0.00 -0.05 -0.07 0.14 0.00 6 35 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.07 -0.14 0.00 7 35 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.07 0.14 0.00 8 17 0.19 0.35 0.00 0.00 0.00 -0.05 -0.07 -0.14 0.00 16 17 18 A A A Frequencies -- 464.7175 530.7176 571.5071 Red. masses -- 29.5070 30.1896 29.0876 Frc consts -- 3.7545 5.0100 5.5976 IR Inten -- 89.9751 88.1338 159.6110 Atom AN X Y Z X Y Z X Y Z 1 13 0.79 0.00 0.00 0.00 -0.11 0.00 0.00 0.85 0.00 2 17 -0.05 0.00 0.13 0.00 -0.02 0.00 0.00 -0.02 0.00 3 13 -0.28 0.00 0.00 0.00 0.96 0.00 0.00 0.13 0.00 4 17 -0.05 0.00 -0.13 0.00 -0.02 0.00 0.00 -0.02 0.00 5 17 -0.19 0.31 0.00 -0.03 0.05 0.00 0.17 -0.32 0.00 6 35 0.02 0.03 0.00 -0.07 -0.16 0.00 -0.01 -0.02 0.00 7 35 0.02 -0.03 0.00 0.07 -0.16 0.00 0.01 -0.02 0.00 8 17 -0.19 -0.31 0.00 0.03 0.05 0.00 -0.17 -0.32 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 35 and mass 78.91834 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 3996.333976845.273359466.19002 X 1.00000 0.00001 0.00000 Y -0.00001 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) 0.02167 0.01265 0.00915 Rotational constants (GHZ): 0.45160 0.26365 0.19065 Zero-point vibrational energy 24453.6 (Joules/Mol) 5.84456 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.83 69.89 94.58 122.55 155.87 (Kelvin) 156.99 159.57 203.15 219.07 250.94 325.47 360.05 415.62 508.16 558.98 668.62 763.58 822.27 Zero-point correction= 0.009314 (Hartree/Particle) Thermal correction to Energy= 0.022252 Thermal correction to Enthalpy= 0.023197 Thermal correction to Gibbs Free Energy= -0.035646 Sum of electronic and zero-point Energies= -7469.121753 Sum of electronic and thermal Energies= -7469.108814 Sum of electronic and thermal Enthalpies= -7469.107870 Sum of electronic and thermal Free Energies= -7469.166713 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.964 37.291 123.845 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.915 Vibrational 12.186 31.330 46.463 Vibration 1 0.593 1.986 6.773 Vibration 2 0.595 1.978 4.875 Vibration 3 0.597 1.971 4.277 Vibration 4 0.601 1.959 3.768 Vibration 5 0.606 1.943 3.299 Vibration 6 0.606 1.942 3.285 Vibration 7 0.607 1.940 3.253 Vibration 8 0.615 1.912 2.788 Vibration 9 0.619 1.900 2.644 Vibration 10 0.627 1.874 2.387 Vibration 11 0.650 1.801 1.909 Vibration 12 0.663 1.762 1.729 Vibration 13 0.685 1.694 1.481 Vibration 14 0.729 1.569 1.152 Vibration 15 0.757 1.495 1.006 Vibration 16 0.822 1.328 0.753 Vibration 17 0.886 1.182 0.586 Vibration 18 0.928 1.093 0.501 Q Log10(Q) Ln(Q) Total Bot 0.248868D+17 16.395970 37.753116 Total V=0 0.478694D+21 20.680058 47.617594 Vib (Bot) 0.166664D+02 1.221842 2.813395 Vib (Bot) 1 0.111087D+02 1.045661 2.407724 Vib (Bot) 2 0.425651D+01 0.629054 1.448450 Vib (Bot) 3 0.313919D+01 0.496818 1.143966 Vib (Bot) 4 0.241593D+01 0.383084 0.882083 Vib (Bot) 5 0.189125D+01 0.276748 0.637236 Vib (Bot) 6 0.187736D+01 0.273548 0.629868 Vib (Bot) 7 0.184636D+01 0.266316 0.613215 Vib (Bot) 8 0.143964D+01 0.158253 0.364390 Vib (Bot) 9 0.133086D+01 0.124131 0.285823 Vib (Bot) 10 0.115375D+01 0.062112 0.143018 Vib (Bot) 11 0.872105D+00 -0.059431 -0.136845 Vib (Bot) 12 0.779814D+00 -0.108009 -0.248699 Vib (Bot) 13 0.662418D+00 -0.178868 -0.411858 Vib (Bot) 14 0.521291D+00 -0.282920 -0.651447 Vib (Bot) 15 0.462598D+00 -0.334797 -0.770898 Vib (Bot) 16 0.364572D+00 -0.438217 -1.009032 Vib (Bot) 17 0.301143D+00 -0.521227 -1.200169 Vib (Bot) 18 0.268896D+00 -0.570415 -1.313429 Vib (V=0) 0.320576D+06 5.505930 12.677873 Vib (V=0) 1 0.116199D+02 1.065202 2.452719 Vib (V=0) 2 0.478578D+01 0.679952 1.565648 Vib (V=0) 3 0.367876D+01 0.565702 1.302577 Vib (V=0) 4 0.296712D+01 0.472336 1.087593 Vib (V=0) 5 0.245622D+01 0.390268 0.898625 Vib (V=0) 6 0.244280D+01 0.387889 0.893147 Vib (V=0) 7 0.241286D+01 0.382532 0.880813 Vib (V=0) 8 0.202399D+01 0.306209 0.705072 Vib (V=0) 9 0.192168D+01 0.283682 0.653201 Vib (V=0) 10 0.175743D+01 0.244879 0.563855 Vib (V=0) 11 0.150527D+01 0.177614 0.408972 Vib (V=0) 12 0.142634D+01 0.154224 0.355114 Vib (V=0) 13 0.132994D+01 0.123832 0.285133 Vib (V=0) 14 0.122232D+01 0.087184 0.200749 Vib (V=0) 15 0.118117D+01 0.072313 0.166508 Vib (V=0) 16 0.111880D+01 0.048752 0.112256 Vib (V=0) 17 0.108368D+01 0.034903 0.080367 Vib (V=0) 18 0.106772D+01 0.028457 0.065525 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.576050D+07 6.760460 15.566535 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000009694 0.000051993 0.000000224 2 17 -0.000022532 -0.000008293 0.000022819 3 13 0.000076694 -0.000007526 -0.000000407 4 17 -0.000022900 -0.000008409 -0.000022657 5 17 -0.000010884 -0.000013588 -0.000000056 6 35 0.000003645 -0.000018322 0.000000018 7 35 -0.000009096 0.000032481 0.000000082 8 17 -0.000024622 -0.000028335 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076694 RMS 0.000024273 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Al 0.000010( 1) 0.000052( 9) 0.000000( 17) 2 Cl -0.000023( 2) -0.000008( 10) 0.000023( 18) 3 Al 0.000077( 3) -0.000008( 11) 0.000000( 19) 4 Cl -0.000023( 4) -0.000008( 12) -0.000023( 20) 5 Cl -0.000011( 5) -0.000014( 13) 0.000000( 21) 6 Br 0.000004( 6) -0.000018( 14) 0.000000( 22) 7 Br -0.000009( 7) 0.000032( 15) 0.000000( 23) 8 Cl -0.000025( 8) -0.000028( 16) 0.000000( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000076694 RMS 0.000024273 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 --- 0.00062 0.00410 0.00884 0.01255 0.01713 Eigenvalues --- 0.01808 0.01829 0.02350 0.03308 0.04543 Eigenvalues --- 0.06374 0.09996 0.11374 0.14043 0.21053 Eigenvalues --- 0.25042 0.36125 0.37286 Angle between quadratic step and forces= 65.10 degrees. Linear search not attempted -- first point. TrRot= 0.000143 -0.000038 0.000000 -0.000008 0.000000 -0.000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.39428 0.00001 0.00000 -0.00074 -0.00060 -4.39487 Y1 -0.00065 0.00005 0.00000 0.00031 0.00034 -0.00031 Z1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 X2 -1.12496 -0.00002 0.00000 -0.00029 -0.00014 -1.12511 Y2 -0.00045 -0.00001 0.00000 0.00035 0.00032 -0.00013 Z2 -3.13579 0.00002 0.00000 0.00071 0.00071 -3.13507 X3 2.19133 0.00008 0.00000 0.00098 0.00113 2.19246 Y3 -0.00001 -0.00001 0.00000 0.00015 0.00008 0.00007 Z3 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 X4 -1.12495 -0.00002 0.00000 -0.00029 -0.00015 -1.12509 Y4 -0.00042 -0.00001 0.00000 0.00034 0.00032 -0.00010 Z4 3.13579 -0.00002 0.00000 -0.00071 -0.00071 3.13508 X5 -6.37013 -0.00001 0.00000 -0.00264 -0.00244 -6.37257 Y5 3.60189 -0.00001 0.00000 -0.00078 -0.00072 3.60117 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 4.04890 0.00000 0.00000 0.00206 0.00226 4.05116 Y6 3.90082 -0.00002 0.00000 -0.00052 -0.00062 3.90019 Z6 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 X7 4.05085 -0.00001 0.00000 0.00065 0.00073 4.05159 Y7 -3.90003 0.00003 0.00000 0.00028 0.00018 -3.89985 Z7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X8 -6.37133 -0.00002 0.00000 -0.00089 -0.00080 -6.37212 Y8 -3.60215 -0.00003 0.00000 0.00005 0.00011 -3.60204 Z8 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002437 0.001800 NO RMS Displacement 0.000821 0.001200 YES Predicted change in Energy=-1.013820D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G|Al2Br2Cl4|PCUSER|14-Mar-2011|0||# freq b3lyp/6-31g geom=connectivity||Al2Cl4Br2 geminal freq||0,1|Al,-2.32535 1,-0.000346,-0.0000001341|Cl,-0.595304,-0.000239,-1.659386|Al,1.159604 ,-0.000006,0.000004|Cl,-0.595297,-0.000221,1.659388|Cl,-3.370927,1.906 039,-0.0000001341|Br,2.142586,2.064224,-0.000013|Br,2.14362,-2.063805, 0.000003|Cl,-3.37156,-1.906174,0.000016||Version=IA32W-G03RevE.01|Stat e=1-A|HF=-7469.1310667|RMSD=9.829e-010|RMSF=2.427e-005|ZeroPoint=0.009 3139|Thermal=0.0222524|Dipole=0.5125774,-0.0007397,0.0000006|DipoleDer iv=2.3008509,0.0000534,-0.0000017,0.000071,1.7132902,-0.0000015,-0.000 0008,-0.0000015,1.3400729,-1.193698,-0.0000307,-0.0184285,-0.0000751,- 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0.00066926,0.,-0.00000001,-0.00349787,-0.00439543,0.00211539,0.0006692 6,0.,-0.00000003,0.00609771,0.00228564,0.00046080,0.,-0.00400411,-0.00 361983,-0.00217662,-0.02888538,-0.05095758,0.00000039,-0.00400409,-0.0 0361982,0.00217668,-0.00046872,0.00021151,0.,0.03442676,0.00226400,-0. 00113923,-0.00000001,-0.00280011,-0.00084969,-0.00054462,-0.04902647,- 0.11566345,0.00000094,-0.00280006,-0.00084965,0.00054460,-0.00021438,0 .00061081,0.,0.05540616,0.12025086,-0.00000003,-0.00000001,-0.00335630 ,-0.00499676,-0.00344666,-0.00017112,0.00000036,0.00000089,-0.00618883 ,0.00499683,0.00344670,-0.00017117,0.,0.,0.00051461,-0.00000045,-0.000 00093,0.00723959,0.00228681,-0.00046117,-0.00000001,-0.00400384,0.0036 1614,-0.00217502,-0.02893027,0.05098766,0.,-0.00400374,0.00361611,0.00 217497,-0.00037423,0.00032294,0.,0.00102414,-0.00243982,0.00000003,0.0 3447009,-0.00226224,-0.00113947,0.,0.00279659,-0.00084592,0.00054246,0 .04905484,-0.11558947,-0.00000010,0.00279657,-0.00084594,-0.00054242,0 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9||-0.00000969,-0.00005199,-0.00000022,0.00002253,0.00000829,-0.000022 82,-0.00007669,0.00000753,0.00000041,0.00002290,0.00000841,0.00002266, 0.00001088,0.00001359,0.00000006,-0.00000364,0.00001832,-0.00000002,0. 00000910,-0.00003248,-0.00000008,0.00002462,0.00002833,0.00000002|||@ Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 0 days 0 hours 5 minutes 12.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 14 15:56:28 2011.