Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6092. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\ISOMER1_FREQ.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ----------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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 Isomer 1 frequency ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br 0. 0. 1.81593 Br 0. 0. -1.81593 Al 1.84367 0. 0. Al -1.84367 0. 0. Cl -2.88546 1.91551 0. Cl -2.88546 -1.91551 0. Cl 2.88546 -1.91551 0. Cl 2.88546 1.91551 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 35 0 0.000000 0.000000 1.815925 2 35 0 0.000000 0.000000 -1.815925 3 13 0 1.843666 0.000000 0.000000 4 13 0 -1.843666 0.000000 0.000000 5 17 0 -2.885457 1.915505 0.000000 6 17 0 -2.885457 -1.915505 0.000000 7 17 0 2.885457 -1.915505 0.000000 8 17 0 2.885457 1.915505 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.631850 0.000000 3 Al 2.587796 2.587796 0.000000 4 Al 2.587796 2.587796 3.687332 0.000000 5 Cl 3.910576 3.910576 5.102329 2.180479 0.000000 6 Cl 3.910576 3.910576 5.102329 2.180479 3.831010 7 Cl 3.910576 3.910576 2.180479 5.102329 6.926766 8 Cl 3.910576 3.910576 2.180479 5.102329 5.770914 6 7 8 6 Cl 0.000000 7 Cl 5.770914 0.000000 8 Cl 6.926766 3.831010 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 1.815925 2 35 0 0.000000 0.000000 -1.815925 3 13 0 1.843666 0.000000 0.000000 4 13 0 -1.843666 0.000000 0.000000 5 17 0 -2.885457 1.915505 0.000000 6 17 0 -2.885457 -1.915505 0.000000 7 17 0 2.885457 -1.915505 0.000000 8 17 0 2.885457 1.915505 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4889007 0.2715289 0.2704747 Standard basis: LANL2DZ (5D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 10 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.7610971722 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.37D-02 NBF= 14 8 6 4 2 8 10 12 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 14 8 6 4 2 8 10 12 ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (AG) (B2U) (B2G) (B1G) (B3U) (B1U) (B2U) (B3G) (AG) (B3U) (AU) (B1G) (B2G) (B1U) (B2U) (B3G) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2G) (B2U) (B1G) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (AG) (B3G) (B3U) (B1U) (B2U) (B2G) (AU) (B3G) (AG) (B3U) (B1G) (B2U) (B1G) (B2U) (AG) (B1U) (B3U) (B2G) (AG) (B3U) (AG) (B2U) (B1G) (B3U) (B1U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=3091756. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4623630220 A.U. after 12 cycles NFock= 12 Conv=0.61D-09 -V/T= 3.7540 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 64 NOA= 24 NOB= 24 NVA= 40 NVB= 40 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=3059959. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 8.00D-15 8.33D-09 XBig12= 1.27D+02 4.78D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 8.00D-15 8.33D-09 XBig12= 1.19D+01 1.00D+00. 12 vectors produced by pass 2 Test12= 8.00D-15 8.33D-09 XBig12= 1.14D-01 9.74D-02. 12 vectors produced by pass 3 Test12= 8.00D-15 8.33D-09 XBig12= 1.02D-03 6.79D-03. 12 vectors produced by pass 4 Test12= 8.00D-15 8.33D-09 XBig12= 2.75D-06 3.61D-04. 11 vectors produced by pass 5 Test12= 8.00D-15 8.33D-09 XBig12= 4.80D-09 1.50D-05. 6 vectors produced by pass 6 Test12= 8.00D-15 8.33D-09 XBig12= 8.85D-12 6.03D-07. 2 vectors produced by pass 7 Test12= 8.00D-15 8.33D-09 XBig12= 1.14D-14 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 79 with 12 vectors. Isotropic polarizability for W= 0.000000 106.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B3U) (AG) (B2U) (B1G) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B2U) (B3G) (B1U) (AG) (B3U) (B2G) (AU) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (B2G) (AG) (B2U) (B1G) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (AG) (B3G) (B3U) (B1U) (B2U) (B2G) (AU) (B3G) (AG) (B3U) (B1G) (B2U) (B1G) (B2U) (AG) (B1U) (B3U) (B2G) (AG) (B3U) (AG) (B2U) (B1G) (B3U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -0.86294 -0.84951 -0.84024 -0.83934 -0.83924 Alpha occ. eigenvalues -- -0.83582 -0.50776 -0.49294 -0.43901 -0.43274 Alpha occ. eigenvalues -- -0.42541 -0.41378 -0.41376 -0.38889 -0.37641 Alpha occ. eigenvalues -- -0.37579 -0.36425 -0.36327 -0.36143 -0.35756 Alpha occ. eigenvalues -- -0.35621 -0.35294 -0.35067 -0.34867 Alpha virt. eigenvalues -- -0.12497 -0.11598 -0.07112 -0.01794 -0.01425 Alpha virt. eigenvalues -- -0.01059 0.00855 0.01973 0.13818 0.15257 Alpha virt. eigenvalues -- 0.15817 0.17583 0.18779 0.20137 0.43034 Alpha virt. eigenvalues -- 0.44060 0.51495 0.54412 0.55535 0.58419 Alpha virt. eigenvalues -- 0.64505 0.67790 0.68541 0.69195 0.69358 Alpha virt. eigenvalues -- 0.70615 0.71525 0.72658 0.74092 0.76351 Alpha virt. eigenvalues -- 0.77459 0.79484 3.52606 6.13355 7.15977 Alpha virt. eigenvalues -- 7.25702 8.00274 9.00187 18.16770 19.44348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 7.070389 -0.051248 0.146058 0.146058 -0.015794 -0.015794 2 Br -0.051248 7.070389 0.146058 0.146058 -0.015794 -0.015794 3 Al 0.146058 0.146058 1.305456 -0.077366 -0.002782 -0.002782 4 Al 0.146058 0.146058 -0.077366 1.305456 0.308277 0.308277 5 Cl -0.015794 -0.015794 -0.002782 0.308277 7.048343 -0.011892 6 Cl -0.015794 -0.015794 -0.002782 0.308277 -0.011892 7.048343 7 Cl -0.015794 -0.015794 0.308277 -0.002782 0.000000 0.000003 8 Cl -0.015794 -0.015794 0.308277 -0.002782 0.000003 0.000000 7 8 1 Br -0.015794 -0.015794 2 Br -0.015794 -0.015794 3 Al 0.308277 0.308277 4 Al -0.002782 -0.002782 5 Cl 0.000000 0.000003 6 Cl 0.000003 0.000000 7 Cl 7.048343 -0.011892 8 Cl -0.011892 7.048343 Mulliken charges: 1 1 Br -0.248080 2 Br -0.248080 3 Al 0.868804 4 Al 0.868804 5 Cl -0.310362 6 Cl -0.310362 7 Cl -0.310362 8 Cl -0.310362 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.248080 2 Br -0.248080 3 Al 0.868804 4 Al 0.868804 5 Cl -0.310362 6 Cl -0.310362 7 Cl -0.310362 8 Cl -0.310362 APT charges: 1 1 Br -0.681683 2 Br -0.681683 3 Al 1.744715 4 Al 1.744715 5 Cl -0.531516 6 Cl -0.531516 7 Cl -0.531516 8 Cl -0.531516 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Br -0.681683 2 Br -0.681683 3 Al 1.744715 4 Al 1.744715 5 Cl -0.531516 6 Cl -0.531516 7 Cl -0.531516 8 Cl -0.531516 Electronic spatial extent (au): = 1689.4527 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= -117.8467 YY= -118.6071 ZZ= -103.0057 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6935 YY= -5.4539 ZZ= 10.1475 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3240.7294 YYYY= -1259.6930 ZZZZ= -765.1275 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -833.6469 XXZZ= -604.7237 YYZZ= -332.7602 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.377610971722D+02 E-N=-4.542916480525D+02 KE= 3.284717178743D+01 Symmetry AG KE= 5.912206631168D+00 Symmetry B1G KE= 4.481744707384D+00 Symmetry B2G KE= 2.836308310605D+00 Symmetry B3G KE= 3.081362253927D+00 Symmetry AU KE= 1.744436801390D+00 Symmetry B1U KE= 3.922326789266D+00 Symmetry B2U KE= 5.730164238392D+00 Symmetry B3U KE= 5.138622055302D+00 Exact polarizability: 130.911 0.000 106.624 0.000 0.000 82.360 Approx polarizability: 161.943 0.000 158.427 0.000 0.000 120.291 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.9098 -1.5299 -0.8071 0.0000 0.0001 0.0002 Low frequencies --- 15.8975 52.6156 72.9791 Diagonal vibrational polarizability: 141.1959076 92.9018145 74.2571391 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 B2U AU B3G Frequencies -- 15.8975 52.6156 72.9791 Red. masses -- 40.7563 34.9689 48.3326 Frc consts -- 0.0061 0.0570 0.1517 IR Inten -- 0.5159 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 -0.39 0.00 2 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 0.39 0.00 3 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 17 -0.38 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 6 17 0.38 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 7 17 -0.38 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.42 8 17 0.38 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 4 5 6 AG B1G B1U Frequencies -- 79.7834 93.5185 94.3158 Red. masses -- 35.9394 32.7509 44.3169 Frc consts -- 0.1348 0.1688 0.2323 IR Inten -- 0.0000 0.0000 8.8502 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.33 2 35 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.33 3 13 -0.17 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 0.14 4 13 0.17 0.00 0.00 0.00 0.37 0.00 0.00 0.00 0.14 5 17 0.45 0.14 0.00 -0.39 0.17 0.00 0.00 0.00 -0.43 6 17 0.45 -0.14 0.00 0.39 0.17 0.00 0.00 0.00 -0.43 7 17 -0.45 -0.14 0.00 0.39 -0.17 0.00 0.00 0.00 -0.43 8 17 -0.45 0.14 0.00 -0.39 -0.17 0.00 0.00 0.00 -0.43 7 8 9 B3U B2G B2U Frequencies -- 111.3022 119.2775 122.7456 Red. masses -- 40.7575 45.4102 39.5969 Frc consts -- 0.2975 0.3806 0.3515 IR Inten -- 13.4152 0.0000 11.4962 Atom AN X Y Z X Y Z X Y Z 1 35 0.26 0.00 0.00 0.37 0.00 0.00 0.00 0.27 0.00 2 35 0.26 0.00 0.00 -0.37 0.00 0.00 0.00 0.27 0.00 3 13 0.15 0.00 0.00 0.00 0.00 -0.34 0.00 -0.34 0.00 4 13 0.15 0.00 0.00 0.00 0.00 0.34 0.00 -0.34 0.00 5 17 -0.36 -0.28 0.00 0.00 0.00 -0.35 0.35 -0.18 0.00 6 17 -0.36 0.28 0.00 0.00 0.00 -0.35 -0.35 -0.18 0.00 7 17 -0.36 -0.28 0.00 0.00 0.00 0.35 0.35 -0.18 0.00 8 17 -0.36 0.28 0.00 0.00 0.00 0.35 -0.35 -0.18 0.00 10 11 12 AG B2G B3U Frequencies -- 149.9335 164.1509 218.6914 Red. masses -- 56.2320 31.9312 37.1463 Frc consts -- 0.7448 0.5069 1.0467 IR Inten -- 0.0000 0.0000 118.0630 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 0.51 0.22 0.00 0.00 0.25 0.00 0.00 2 35 0.00 0.00 -0.51 -0.22 0.00 0.00 0.25 0.00 0.00 3 13 -0.29 0.00 0.00 0.00 0.00 0.67 -0.47 0.00 0.00 4 13 0.29 0.00 0.00 0.00 0.00 -0.67 -0.47 0.00 0.00 5 17 -0.13 -0.25 0.00 0.00 0.00 0.01 -0.11 0.31 0.00 6 17 -0.13 0.25 0.00 0.00 0.00 0.01 -0.11 -0.31 0.00 7 17 0.13 0.25 0.00 0.00 0.00 -0.01 -0.11 0.31 0.00 8 17 0.13 -0.25 0.00 0.00 0.00 -0.01 -0.11 -0.31 0.00 13 14 15 AG B1U B3U Frequencies -- 229.5930 304.3151 424.3099 Red. masses -- 35.9680 30.2869 30.5593 Frc consts -- 1.1171 1.6525 3.2416 IR Inten -- 0.0000 163.4001 305.2078 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 -0.21 0.00 0.00 -0.17 -0.04 0.00 0.00 2 35 0.00 0.00 0.21 0.00 0.00 -0.17 -0.04 0.00 0.00 3 13 -0.43 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 4 13 0.43 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 5 17 0.11 -0.35 0.00 0.00 0.00 -0.06 -0.16 0.28 0.00 6 17 0.11 0.35 0.00 0.00 0.00 -0.06 -0.16 -0.28 0.00 7 17 -0.11 0.35 0.00 0.00 0.00 -0.06 -0.16 0.28 0.00 8 17 -0.11 -0.35 0.00 0.00 0.00 -0.06 -0.16 -0.28 0.00 16 17 18 AG B1G B2U Frequencies -- 452.6232 563.2358 571.7693 Red. masses -- 29.8357 29.1618 29.0794 Frc consts -- 3.6013 5.4506 5.6011 IR Inten -- 0.0000 0.0000 211.7333 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 2 35 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 3 13 0.57 0.00 0.00 0.00 0.60 0.00 0.00 0.61 0.00 4 13 -0.57 0.00 0.00 0.00 -0.60 0.00 0.00 0.61 0.00 5 17 0.15 -0.25 0.00 -0.12 0.23 0.00 0.12 -0.23 0.00 6 17 0.15 0.25 0.00 0.12 0.23 0.00 -0.12 -0.23 0.00 7 17 -0.15 0.25 0.00 0.12 -0.23 0.00 0.12 -0.23 0.00 8 17 -0.15 -0.25 0.00 -0.12 -0.23 0.00 -0.12 -0.23 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 35 and mass 78.91834 Atom 2 has atomic number 35 and mass 78.91834 Atom 3 has atomic number 13 and mass 26.98154 Atom 4 has atomic number 13 and mass 26.98154 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 17 and mass 34.96885 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 -- 3691.426896646.589866672.49595 X 1.00000 0.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02346 0.01303 0.01298 Rotational constants (GHZ): 0.48890 0.27153 0.27047 Zero-point vibrational energy 22974.6 (Joules/Mol) 5.49107 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 22.87 75.70 105.00 114.79 134.55 (Kelvin) 135.70 160.14 171.61 176.60 215.72 236.18 314.65 330.33 437.84 610.49 651.22 810.37 822.65 Zero-point correction= 0.008751 (Hartree/Particle) Thermal correction to Energy= 0.022110 Thermal correction to Enthalpy= 0.023054 Thermal correction to Gibbs Free Energy= -0.035680 Sum of electronic and zero-point Energies= -90.453612 Sum of electronic and thermal Energies= -90.440253 Sum of electronic and thermal Enthalpies= -90.439309 Sum of electronic and thermal Free Energies= -90.498043 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.874 37.603 123.617 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 30.704 Vibrational 12.097 31.642 49.446 Vibration 1 0.593 1.986 7.090 Vibration 2 0.596 1.977 4.717 Vibration 3 0.599 1.967 4.071 Vibration 4 0.600 1.963 3.896 Vibration 5 0.603 1.954 3.585 Vibration 6 0.603 1.953 3.569 Vibration 7 0.607 1.940 3.246 Vibration 8 0.609 1.933 3.112 Vibration 9 0.610 1.930 3.057 Vibration 10 0.618 1.903 2.673 Vibration 11 0.623 1.886 2.501 Vibration 12 0.646 1.813 1.970 Vibration 13 0.652 1.796 1.882 Vibration 14 0.695 1.666 1.393 Vibration 15 0.786 1.417 0.877 Vibration 16 0.811 1.355 0.788 Vibration 17 0.919 1.111 0.517 Vibration 18 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.258123D+17 16.411827 37.789628 Total V=0 0.273402D+21 20.436802 47.057476 Vib (Bot) 0.869625D+02 1.939332 4.465477 Vib (Bot) 1 0.130319D+02 1.115007 2.567398 Vib (Bot) 2 0.392791D+01 0.594162 1.368108 Vib (Bot) 3 0.282489D+01 0.451001 1.038468 Vib (Bot) 4 0.258137D+01 0.411850 0.948321 Vib (Bot) 5 0.219718D+01 0.341865 0.787174 Vib (Bot) 6 0.217829D+01 0.338115 0.778539 Vib (Bot) 7 0.183963D+01 0.264730 0.609564 Vib (Bot) 8 0.171358D+01 0.233905 0.538585 Vib (Bot) 9 0.166382D+01 0.221105 0.509114 Vib (Bot) 10 0.135242D+01 0.131111 0.301895 Vib (Bot) 11 0.122999D+01 0.089903 0.207009 Vib (Bot) 12 0.904983D+00 -0.043360 -0.099839 Vib (Bot) 13 0.858011D+00 -0.066507 -0.153138 Vib (Bot) 14 0.623408D+00 -0.205228 -0.472554 Vib (Bot) 15 0.412457D+00 -0.384622 -0.885624 Vib (Bot) 16 0.378067D+00 -0.422432 -0.972685 Vib (Bot) 17 0.275075D+00 -0.560548 -1.290710 Vib (Bot) 18 0.268703D+00 -0.570727 -1.314147 Vib (V=0) 0.921101D+06 5.964307 13.733325 Vib (V=0) 1 0.135415D+02 1.131666 2.605756 Vib (V=0) 2 0.445961D+01 0.649296 1.495060 Vib (V=0) 3 0.336880D+01 0.527475 1.214555 Vib (V=0) 4 0.312935D+01 0.495454 1.140825 Vib (V=0) 5 0.275335D+01 0.439862 1.012819 Vib (V=0) 6 0.273494D+01 0.436947 1.006108 Vib (V=0) 7 0.240637D+01 0.381362 0.878118 Vib (V=0) 8 0.228504D+01 0.358893 0.826383 Vib (V=0) 9 0.223732D+01 0.349728 0.805279 Vib (V=0) 10 0.194189D+01 0.288224 0.663660 Vib (V=0) 11 0.182774D+01 0.261913 0.603078 Vib (V=0) 12 0.153392D+01 0.185803 0.427828 Vib (V=0) 13 0.149307D+01 0.174080 0.400833 Vib (V=0) 14 0.129915D+01 0.113659 0.261709 Vib (V=0) 15 0.114817D+01 0.060005 0.138167 Vib (V=0) 16 0.112684D+01 0.051864 0.119422 Vib (V=0) 17 0.107067D+01 0.029656 0.068286 Vib (V=0) 18 0.106763D+01 0.028420 0.065439 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.114506D+07 6.058827 13.950965 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000000000 0.000000000 -0.000002793 2 35 0.000000000 0.000000000 0.000002793 3 13 -0.000003171 0.000000000 0.000000000 4 13 0.000003171 0.000000000 0.000000000 5 17 -0.000000912 0.000001298 0.000000000 6 17 -0.000000912 -0.000001298 0.000000000 7 17 0.000000912 -0.000001298 0.000000000 8 17 0.000000912 0.000001298 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003171 RMS 0.000001381 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. ITU= 0 Eigenvalues --- 0.00041 0.00366 0.00861 0.01081 0.01145 Eigenvalues --- 0.01582 0.01933 0.02068 0.02638 0.04176 Eigenvalues --- 0.04860 0.08206 0.09651 0.12304 0.21028 Eigenvalues --- 0.23784 0.35196 0.35730 Angle between quadratic step and forces= 51.39 degrees. ClnCor: largest displacement from symmetrization is 2.57D-11 for atom 7. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.54D-28 for atom 1. 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 3.43160 0.00000 0.00000 -0.00003 -0.00003 3.43157 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -3.43160 0.00000 0.00000 0.00003 0.00003 -3.43157 X3 3.48402 0.00000 0.00000 0.00000 0.00000 3.48402 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -3.48402 0.00000 0.00000 0.00000 0.00000 -3.48402 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -5.45272 0.00000 0.00000 -0.00002 -0.00002 -5.45275 Y5 3.61978 0.00000 0.00000 0.00000 0.00000 3.61978 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -5.45272 0.00000 0.00000 -0.00002 -0.00002 -5.45275 Y6 -3.61978 0.00000 0.00000 0.00000 0.00000 -3.61978 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 5.45272 0.00000 0.00000 0.00002 0.00002 5.45275 Y7 -3.61978 0.00000 0.00000 0.00000 0.00000 -3.61978 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 5.45272 0.00000 0.00000 0.00002 0.00002 5.45275 Y8 3.61978 0.00000 0.00000 0.00000 0.00000 3.61978 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000033 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-1.403875D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-113|Freq|RB3LYP|LANL2DZ|Al2Br2Cl4|CKL211|03 -Mar-2014|0||# freq b3lyp/lanl2dz geom=connectivity int=ultrafine scf= conver=9||Al2Cl4Br2 Isomer 1 frequency||0,1|Br,0.,0.,1.815925|Br,0.,0. ,-1.815925|Al,1.843666,0.,0.|Al,-1.843666,0.,0.|Cl,-2.885457,1.915505, 0.|Cl,-2.885457,-1.915505,0.|Cl,2.885457,-1.915505,0.|Cl,2.885457,1.91 5505,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=-90.462363|RMSD=6.082e -010|RMSF=1.381e-006|ZeroPoint=0.0087506|Thermal=0.0221097|Dipole=0.,0 .,0.|DipoleDeriv=-1.0529363,0.,0.,0.,-0.3410895,0.,0.,0.,-0.6510245,-1 .0529363,0.,0.,0.,-0.3410895,0.,0.,0.,-0.6510245,2.2471987,0.,0.,0.,1. 5686282,0.,0.,0.,1.4183187,2.2471987,0.,0.,0.,1.5686282,0.,0.,0.,1.418 3187,-0.5971312,0.0971726,0.,0.2033901,-0.6137694,0.,0.,0.,-0.3836471, -0.5971312,-0.0971726,0.,-0.2033901,-0.6137694,0.,0.,0.,-0.3836471,-0. 5971312,0.0971726,0.,0.2033901,-0.6137694,0.,0.,0.,-0.3836471,-0.59713 12,-0.0971726,0.,-0.2033901,-0.6137694,0.,0.,0.,-0.3836471|Polar=130.9 112337,0.,106.6241899,0.,0.,82.3600122|PG=D02H [C2(Al1.Al1),C2"(Br1.Br 1),SG"(Cl4)]|NImag=0||0.04620036,0.,0.01076237,0.,0.,0.06993969,0.0066 0467,0.,0.,0.04620036,0.,0.00286568,0.,0.,0.01076237,0.,0.,-0.01551969 ,0.,0.,0.06993969,-0.02059390,0.,0.01750163,-0.02059390,0.,-0.01750163 ,0.12470385,0.,-0.00645579,0.,0.,-0.00645578,0.,0.,0.22544433,0.006763 34,0.,-0.02846321,-0.00676334,0.,-0.02846321,0.,0.,0.05046659,-0.02059 390,0.,-0.01750163,-0.02059390,0.,0.01750163,-0.01687275,0.,0.,0.12470 385,0.,-0.00645579,0.,0.,-0.00645578,0.,0.,0.00550221,0.,0.,0.22544433 ,-0.00676334,0.,-0.02846321,0.00676334,0.,-0.02846321,0.,0.,0.02744218 ,0.,0.,0.05046659,-0.00290431,0.00283044,-0.00126417,-0.00290431,0.002 83044,0.00126417,0.00214808,-0.00019084,0.,-0.03546973,0.05471790,0.,0 .03905668,0.00190824,-0.00017912,-0.00026669,0.00190824,-0.00017912,0. 00026669,-0.00153550,-0.00115229,0.,0.05086375,-0.10786520,0.,-0.05701 617,0.11253170,-0.00406914,0.00187298,0.00062660,0.00406914,-0.0018729 7,0.00062661,0.,0.,-0.00369590,0.,0.,-0.00679528,0.,0.,0.00588575,-0.0 0290431,-0.00283044,-0.00126417,-0.00290431,-0.00283044,0.00126417,0.0 0214808,0.00019084,0.,-0.03546973,-0.05471790,0.,0.00092998,0.00325922 ,0.,0.03905668,-0.00190824,-0.00017912,0.00026669,-0.00190824,-0.00017 912,-0.00026669,0.00153550,-0.00115229,0.,-0.05086375,-0.10786520,0.,- 0.00325922,-0.00371817,0.,0.05701617,0.11253170,-0.00406914,-0.0018729 7,0.00062660,0.00406914,0.00187298,0.00062660,0.,0.,-0.00369590,0.,0., -0.00679528,0.,0.,0.00228187,0.,0.,0.00588575,-0.00290431,0.00283044,0 .00126417,-0.00290431,0.00283044,-0.00126417,-0.03546973,0.05471790,0. ,0.00214808,-0.00019084,0.,-0.00040518,0.00034983,0.,-0.00045121,-0.00 026239,0.,0.03905668,0.00190824,-0.00017912,0.00026669,0.00190824,-0.0 0017912,-0.00026669,0.05086375,-0.10786520,0.,-0.00153550,-0.00115229, 0.,0.00034983,-0.00001535,0.,0.00026239,0.00057755,0.,-0.05701617,0.11 253170,0.00406914,-0.00187298,0.00062660,-0.00406914,0.00187297,0.0006 2660,0.,0.,-0.00679528,0.,0.,-0.00369590,0.,0.,0.00056501,0.,0.,0.0005 0534,0.,0.,0.00588575,-0.00290431,-0.00283044,0.00126417,-0.00290431,- 0.00283044,-0.00126417,-0.03546973,-0.05471790,0.,0.00214808,0.0001908 4,0.,-0.00045121,0.00026239,0.,-0.00040518,-0.00034983,0.,0.00092998,0 .00325922,0.,0.03905668,-0.00190824,-0.00017912,-0.00026669,-0.0019082 4,-0.00017912,0.00026669,-0.05086375,-0.10786520,0.,0.00153550,-0.0011 5229,0.,-0.00026239,0.00057755,0.,-0.00034983,-0.00001535,0.,-0.003259 22,-0.00371817,0.,0.05701617,0.11253170,0.00406914,0.00187297,0.000626 61,-0.00406914,-0.00187298,0.00062660,0.,0.,-0.00679528,0.,0.,-0.00369 590,0.,0.,0.00050534,0.,0.,0.00056501,0.,0.,0.00228187,0.,0.,0.0058857 5||0.,0.,0.00000279,0.,0.,-0.00000279,0.00000317,0.,0.,-0.00000317,0., 0.,0.00000091,-0.00000130,0.,0.00000091,0.00000130,0.,-0.00000091,0.00 000130,0.,-0.00000091,-0.00000130,0.|||@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 03 16:30:49 2014.