Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2980. 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\ISOMER3_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 3 frequency ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.77894 0. Al 0. -1.77894 0. Cl -1.94371 -2.76661 0. Cl 0. 0. 1.64248 Cl 0. 0. -1.64248 Br 2.04013 -2.91389 0. Br -2.04013 2.91389 0. Cl 1.94371 2.76661 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 13 0 0.000000 1.778939 0.000000 2 13 0 0.000000 -1.778939 0.000000 3 17 0 -1.943710 -2.766605 0.000000 4 17 0 0.000000 0.000000 1.642484 5 17 0 0.000000 0.000000 -1.642484 6 35 0 2.040126 -2.913888 0.000000 7 35 0 -2.040126 2.913888 0.000000 8 17 0 1.943710 2.766605 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.557878 0.000000 3 Cl 4.943681 2.180251 0.000000 4 Cl 2.421235 2.421235 3.758971 0.000000 5 Cl 2.421235 2.421235 3.758971 3.284968 0.000000 6 Br 5.117103 2.334571 3.986558 3.917986 3.917986 7 Br 2.334571 5.117103 5.681311 3.917986 3.917986 8 Cl 2.180251 4.943681 6.762281 3.758971 3.758971 6 7 8 6 Br 0.000000 7 Br 7.114171 0.000000 8 Cl 5.681311 3.986558 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.778939 0.000000 2 13 0 0.000000 -1.778939 0.000000 3 17 0 -1.943710 -2.766605 0.000000 4 17 0 0.000000 0.000000 1.642484 5 17 0 0.000000 0.000000 -1.642484 6 35 0 2.040126 -2.913888 0.000000 7 35 0 -2.040126 2.913888 0.000000 8 17 0 1.943710 2.766605 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5762195 0.2047990 0.1703108 Standard basis: LANL2DZ (5D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8246796832 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.17D-02 NBF= 22 10 10 22 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 22 10 10 22 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) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AU) (BG) (AU) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=3089820. 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) = -90.4728773972 A.U. after 13 cycles NFock= 13 Conv=0.58D-09 -V/T= 3.7537 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 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1114. 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=3057993. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 6.40D-15 6.67D-09 XBig12= 1.42D+02 5.85D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.40D-15 6.67D-09 XBig12= 1.32D+01 9.48D-01. 15 vectors produced by pass 2 Test12= 6.40D-15 6.67D-09 XBig12= 1.02D-01 6.24D-02. 15 vectors produced by pass 3 Test12= 6.40D-15 6.67D-09 XBig12= 6.22D-04 6.87D-03. 15 vectors produced by pass 4 Test12= 6.40D-15 6.67D-09 XBig12= 1.75D-06 2.32D-04. 11 vectors produced by pass 5 Test12= 6.40D-15 6.67D-09 XBig12= 3.57D-09 1.15D-05. 5 vectors produced by pass 6 Test12= 6.40D-15 6.67D-09 XBig12= 5.37D-12 6.09D-07. 2 vectors produced by pass 7 Test12= 6.40D-15 6.67D-09 XBig12= 8.38D-15 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 93 with 15 vectors. Isotropic polarizability for W= 0.000000 102.65 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) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -0.90654 -0.88167 -0.84362 -0.84186 -0.79852 Alpha occ. eigenvalues -- -0.79769 -0.52158 -0.49903 -0.46332 -0.43728 Alpha occ. eigenvalues -- -0.43465 -0.41837 -0.40350 -0.40311 -0.39931 Alpha occ. eigenvalues -- -0.38304 -0.36380 -0.35872 -0.35695 -0.35656 Alpha occ. eigenvalues -- -0.33766 -0.33436 -0.33430 -0.33308 Alpha virt. eigenvalues -- -0.12031 -0.09738 -0.06992 -0.01251 -0.01247 Alpha virt. eigenvalues -- -0.00660 0.01575 0.02841 0.13913 0.14944 Alpha virt. eigenvalues -- 0.16286 0.16761 0.18298 0.19929 0.48882 Alpha virt. eigenvalues -- 0.49012 0.49211 0.50388 0.53287 0.53411 Alpha virt. eigenvalues -- 0.60931 0.63976 0.68192 0.68585 0.70822 Alpha virt. eigenvalues -- 0.71326 0.73471 0.73756 0.75146 0.76617 Alpha virt. eigenvalues -- 0.80010 0.80111 3.53352 6.21047 6.74737 Alpha virt. eigenvalues -- 7.10212 7.99281 10.03875 18.74798 18.96113 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 1.264456 -0.068019 -0.002930 0.121563 0.121563 -0.003559 2 Al -0.068019 1.264456 0.314909 0.121563 0.121563 0.351636 3 Cl -0.002930 0.314909 7.041850 -0.013095 -0.013095 -0.013943 4 Cl 0.121563 0.121563 -0.013095 7.206315 -0.043793 -0.014987 5 Cl 0.121563 0.121563 -0.013095 -0.043793 7.206315 -0.014987 6 Br -0.003559 0.351636 -0.013943 -0.014987 -0.014987 6.933029 7 Br 0.351636 -0.003559 0.000005 -0.014987 -0.014987 -0.000001 8 Cl 0.314909 -0.002930 0.000000 -0.013095 -0.013095 0.000005 7 8 1 Al 0.351636 0.314909 2 Al -0.003559 -0.002930 3 Cl 0.000005 0.000000 4 Cl -0.014987 -0.013095 5 Cl -0.014987 -0.013095 6 Br -0.000001 0.000005 7 Br 6.933029 -0.013943 8 Cl -0.013943 7.041850 Mulliken charges: 1 1 Al 0.900379 2 Al 0.900379 3 Cl -0.313701 4 Cl -0.349484 5 Cl -0.349484 6 Br -0.237195 7 Br -0.237195 8 Cl -0.313701 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.900379 2 Al 0.900379 3 Cl -0.313701 4 Cl -0.349484 5 Cl -0.349484 6 Br -0.237195 7 Br -0.237195 8 Cl -0.313701 APT charges: 1 1 Al 1.761007 2 Al 1.761007 3 Cl -0.529513 4 Cl -0.770602 5 Cl -0.770602 6 Br -0.460892 7 Br -0.460893 8 Cl -0.529513 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.761007 2 Al 1.761007 3 Cl -0.529513 4 Cl -0.770602 5 Cl -0.770602 6 Br -0.460892 7 Br -0.460893 8 Cl -0.529513 Electronic spatial extent (au): = 1655.3708 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= -115.8338 YY= -113.5564 ZZ= -104.9377 XY= -3.3508 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3912 YY= -2.1137 ZZ= 6.5049 XY= -3.3508 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= -1487.1922 YYYY= -3429.8802 ZZZZ= -554.6454 XXXY= 128.6988 XXXZ= 0.0000 YYYX= 125.4935 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -874.1000 XXZZ= -338.6380 YYZZ= -615.5624 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 55.7029 N-N= 1.398246796832D+02 E-N=-4.584035502430D+02 KE= 3.285490110073D+01 Symmetry AG KE= 9.963001739636D+00 Symmetry BG KE= 6.322370219260D+00 Symmetry AU KE= 5.880279470381D+00 Symmetry BU KE= 1.068924967145D+01 Exact polarizability: 123.295 -11.774 121.042 0.000 0.000 63.601 Approx polarizability: 184.202 -15.960 140.278 0.000 0.000 86.738 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1114. 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 --- -0.0001 -0.0001 0.0000 0.8699 1.6112 2.6969 Low frequencies --- 18.0718 40.6712 64.5202 Diagonal vibrational polarizability: 63.2218795 143.3150702 60.4266767 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 BU AU AG Frequencies -- 18.0718 40.6712 64.5202 Red. masses -- 43.8857 46.7379 53.3069 Frc consts -- 0.0084 0.0456 0.1307 IR Inten -- 0.2668 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.08 -0.10 0.00 0.00 0.00 0.15 -0.22 0.10 0.00 2 13 -0.08 -0.10 0.00 0.00 0.00 0.15 0.22 -0.10 0.00 3 17 0.11 -0.47 0.00 0.00 0.00 0.56 0.33 -0.32 0.00 4 17 -0.36 -0.10 0.00 0.00 0.00 0.16 0.00 0.00 -0.07 5 17 -0.36 -0.10 0.00 0.00 0.00 0.16 0.00 0.00 0.07 6 35 0.14 0.29 0.00 0.00 0.00 -0.37 0.05 -0.47 0.00 7 35 0.14 0.29 0.00 0.00 0.00 -0.37 -0.05 0.47 0.00 8 17 0.11 -0.47 0.00 0.00 0.00 0.56 -0.33 0.32 0.00 4 5 6 AG BG AU Frequencies -- 88.5869 94.1396 102.3944 Red. masses -- 38.6678 36.4061 34.8789 Frc consts -- 0.1788 0.1901 0.2155 IR Inten -- 0.0000 0.0000 11.7189 Atom AN X Y Z X Y Z X Y Z 1 13 -0.28 -0.06 0.00 0.00 0.00 -0.10 0.00 0.00 0.33 2 13 0.28 0.06 0.00 0.00 0.00 0.10 0.00 0.00 0.33 3 17 0.01 0.60 0.00 0.00 0.00 0.22 0.00 0.00 -0.41 4 17 0.00 0.00 0.04 -0.64 0.08 0.00 0.00 0.00 0.46 5 17 0.00 0.00 -0.04 0.64 -0.08 0.00 0.00 0.00 0.46 6 35 0.20 -0.12 0.00 0.00 0.00 -0.14 0.00 0.00 -0.14 7 35 -0.20 0.12 0.00 0.00 0.00 0.14 0.00 0.00 -0.14 8 17 -0.01 -0.60 0.00 0.00 0.00 -0.22 0.00 0.00 -0.41 7 8 9 BU BG BU Frequencies -- 105.9217 138.7800 144.6308 Red. masses -- 37.4674 30.6947 39.1357 Frc consts -- 0.2477 0.3483 0.4823 IR Inten -- 19.6378 0.0000 15.1064 Atom AN X Y Z X Y Z X Y Z 1 13 -0.08 -0.31 0.00 0.00 0.00 0.56 -0.18 -0.04 0.00 2 13 -0.08 -0.31 0.00 0.00 0.00 -0.56 -0.18 -0.04 0.00 3 17 -0.40 0.29 0.00 0.00 0.00 0.26 -0.08 -0.28 0.00 4 17 0.04 -0.32 0.00 -0.06 -0.33 0.00 0.57 -0.07 0.00 5 17 0.04 -0.32 0.00 0.06 0.33 0.00 0.57 -0.07 0.00 6 35 0.18 0.12 0.00 0.00 0.00 0.09 -0.16 0.17 0.00 7 35 0.18 0.12 0.00 0.00 0.00 -0.09 -0.16 0.17 0.00 8 17 -0.40 0.29 0.00 0.00 0.00 -0.26 -0.08 -0.28 0.00 10 11 12 AG BG BU Frequencies -- 178.2594 220.6320 251.2216 Red. masses -- 36.8348 31.7189 38.0313 Frc consts -- 0.6896 0.9097 1.4142 IR Inten -- 0.0000 0.0000 43.6539 Atom AN X Y Z X Y Z X Y Z 1 13 -0.15 -0.39 0.00 0.00 0.00 0.45 -0.16 -0.12 0.00 2 13 0.15 0.39 0.00 0.00 0.00 -0.45 -0.16 -0.12 0.00 3 17 0.42 0.09 0.00 0.00 0.00 -0.05 -0.34 -0.20 0.00 4 17 0.00 0.00 0.29 0.00 0.54 0.00 0.05 0.51 0.00 5 17 0.00 0.00 -0.29 0.00 -0.54 0.00 0.05 0.51 0.00 6 35 -0.22 0.06 0.00 0.00 0.00 -0.02 0.18 -0.10 0.00 7 35 0.22 -0.06 0.00 0.00 0.00 0.02 0.18 -0.10 0.00 8 17 -0.42 -0.09 0.00 0.00 0.00 0.05 -0.34 -0.20 0.00 13 14 15 AG AU BU Frequencies -- 271.7322 346.5960 389.2849 Red. masses -- 36.7550 29.3146 30.3744 Frc consts -- 1.5990 2.0748 2.7120 IR Inten -- 0.0000 135.4672 438.9357 Atom AN X Y Z X Y Z X Y Z 1 13 0.12 -0.04 0.00 0.00 0.00 0.60 -0.18 0.61 0.00 2 13 -0.12 0.04 0.00 0.00 0.00 0.60 -0.18 0.61 0.00 3 17 -0.22 -0.14 0.00 0.00 0.00 -0.04 -0.16 -0.10 0.00 4 17 0.00 0.00 0.63 0.00 0.00 -0.38 0.02 -0.21 0.00 5 17 0.00 0.00 -0.63 0.00 0.00 -0.38 0.02 -0.21 0.00 6 35 0.13 -0.08 0.00 0.00 0.00 -0.02 0.12 -0.07 0.00 7 35 -0.13 0.08 0.00 0.00 0.00 -0.02 0.12 -0.07 0.00 8 17 0.22 0.14 0.00 0.00 0.00 -0.04 -0.16 -0.10 0.00 16 17 18 AG AG BU Frequencies -- 432.6283 533.8645 543.2961 Red. masses -- 29.4888 29.4076 29.3140 Frc consts -- 3.2519 4.9382 5.0980 IR Inten -- 0.0000 0.0000 235.2627 Atom AN X Y Z X Y Z X Y Z 1 13 -0.23 0.62 0.00 0.59 0.16 0.00 0.61 0.10 0.00 2 13 0.23 -0.62 0.00 -0.59 -0.16 0.00 0.61 0.10 0.00 3 17 0.09 0.07 0.00 0.31 0.16 0.00 -0.30 -0.14 0.00 4 17 0.00 0.00 0.18 0.00 0.00 0.03 -0.02 -0.01 0.00 5 17 0.00 0.00 -0.18 0.00 0.00 -0.03 -0.02 -0.01 0.00 6 35 -0.11 0.07 0.00 0.06 -0.03 0.00 -0.07 0.03 0.00 7 35 0.11 -0.07 0.00 -0.06 0.03 0.00 -0.07 0.03 0.00 8 17 -0.09 -0.07 0.00 -0.31 -0.16 0.00 -0.30 -0.14 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 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 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 -- 3132.037958812.25566********** X -0.38255 0.92394 0.00000 Y 0.92394 0.38255 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02765 0.00983 0.00817 Rotational constants (GHZ): 0.57622 0.20480 0.17031 Zero-point vibrational energy 23717.4 (Joules/Mol) 5.66858 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.00 58.52 92.83 127.46 135.45 (Kelvin) 147.32 152.40 199.67 208.09 256.48 317.44 361.45 390.96 498.67 560.09 622.45 768.11 781.68 Zero-point correction= 0.009033 (Hartree/Particle) Thermal correction to Energy= 0.022125 Thermal correction to Enthalpy= 0.023069 Thermal correction to Gibbs Free Energy= -0.035778 Sum of electronic and zero-point Energies= -90.463844 Sum of electronic and thermal Energies= -90.450752 Sum of electronic and thermal Enthalpies= -90.449808 Sum of electronic and thermal Free Energies= -90.508656 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.884 37.494 123.856 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.658 Vibrational 12.106 31.532 47.731 Vibration 1 0.593 1.986 6.836 Vibration 2 0.594 1.981 5.226 Vibration 3 0.597 1.971 4.314 Vibration 4 0.601 1.957 3.691 Vibration 5 0.603 1.953 3.572 Vibration 6 0.604 1.947 3.408 Vibration 7 0.605 1.944 3.342 Vibration 8 0.614 1.915 2.821 Vibration 9 0.616 1.908 2.742 Vibration 10 0.629 1.869 2.347 Vibration 11 0.647 1.810 1.954 Vibration 12 0.663 1.761 1.722 Vibration 13 0.675 1.725 1.585 Vibration 14 0.725 1.582 1.182 Vibration 15 0.757 1.493 1.003 Vibration 16 0.794 1.399 0.850 Vibration 17 0.889 1.175 0.579 Vibration 18 0.898 1.154 0.558 Q Log10(Q) Ln(Q) Total Bot 0.286368D+17 16.456924 37.893468 Total V=0 0.409279D+21 20.612019 47.460929 Vib (Bot) 0.360908D+02 1.557396 3.586038 Vib (Bot) 1 0.114631D+02 1.059303 2.439135 Vib (Bot) 2 0.508696D+01 0.706458 1.626681 Vib (Bot) 3 0.319885D+01 0.504993 1.162790 Vib (Bot) 4 0.232151D+01 0.365770 0.842217 Vib (Bot) 5 0.218243D+01 0.338941 0.780441 Vib (Bot) 6 0.200335D+01 0.301757 0.694820 Vib (Bot) 7 0.193526D+01 0.286739 0.660242 Vib (Bot) 8 0.146565D+01 0.166029 0.382296 Vib (Bot) 9 0.140411D+01 0.147402 0.339405 Vib (Bot) 10 0.112741D+01 0.052081 0.119920 Vib (Bot) 11 0.896295D+00 -0.047549 -0.109486 Vib (Bot) 12 0.776440D+00 -0.109892 -0.253036 Vib (Bot) 13 0.710591D+00 -0.148380 -0.341658 Vib (Bot) 14 0.533491D+00 -0.272873 -0.628313 Vib (Bot) 15 0.461418D+00 -0.335906 -0.773452 Vib (Bot) 16 0.401918D+00 -0.395863 -0.911508 Vib (Bot) 17 0.298489D+00 -0.525072 -1.209022 Vib (Bot) 18 0.290708D+00 -0.536543 -1.235435 Vib (V=0) 0.515812D+06 5.712492 13.153499 Vib (V=0) 1 0.119740D+02 1.078240 2.482740 Vib (V=0) 2 0.561148D+01 0.749077 1.724814 Vib (V=0) 3 0.373769D+01 0.572603 1.318467 Vib (V=0) 4 0.287474D+01 0.458599 1.055963 Vib (V=0) 5 0.273898D+01 0.437589 1.007585 Vib (V=0) 6 0.256480D+01 0.409054 0.941881 Vib (V=0) 7 0.249881D+01 0.397733 0.915814 Vib (V=0) 8 0.204859D+01 0.311454 0.717150 Vib (V=0) 9 0.199048D+01 0.298958 0.688376 Vib (V=0) 10 0.173331D+01 0.238875 0.550031 Vib (V=0) 11 0.152633D+01 0.183647 0.422863 Vib (V=0) 12 0.142350D+01 0.153359 0.353121 Vib (V=0) 13 0.136887D+01 0.136363 0.313987 Vib (V=0) 14 0.123117D+01 0.090319 0.207967 Vib (V=0) 15 0.118037D+01 0.072019 0.165830 Vib (V=0) 16 0.114151D+01 0.057481 0.132354 Vib (V=0) 17 0.108232D+01 0.034355 0.079106 Vib (V=0) 18 0.107837D+01 0.032768 0.075450 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.306098D+07 6.485860 14.934244 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000002565 -0.000000274 0.000000000 2 13 0.000002565 0.000000274 0.000000000 3 17 -0.000001320 0.000000416 0.000000000 4 17 0.000000000 0.000000000 -0.000000229 5 17 0.000000000 0.000000000 0.000000229 6 35 -0.000000664 -0.000000662 0.000000000 7 35 0.000000664 0.000000662 0.000000000 8 17 0.000001320 -0.000000416 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002565 RMS 0.000000890 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 --- 0.00060 0.00332 0.00881 0.01206 0.01277 Eigenvalues --- 0.01479 0.01755 0.02283 0.03174 0.04703 Eigenvalues --- 0.05975 0.09539 0.10885 0.13282 0.19707 Eigenvalues --- 0.23514 0.32988 0.33764 Angle between quadratic step and forces= 58.88 degrees. ClnCor: largest displacement from symmetrization is 1.19D-11 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.88D-15 for atom 6. 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 -0.00007 -0.00007 -0.00007 Y1 3.36171 0.00000 0.00000 0.00000 0.00000 3.36171 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00007 0.00007 0.00007 Y2 -3.36171 0.00000 0.00000 0.00000 0.00000 -3.36171 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -3.67308 0.00000 0.00000 0.00003 0.00002 -3.67306 Y3 -5.22813 0.00000 0.00000 0.00006 0.00006 -5.22806 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 3.10384 0.00000 0.00000 0.00000 0.00000 3.10384 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 -3.10384 0.00000 0.00000 0.00000 0.00000 -3.10384 X6 3.85528 0.00000 0.00000 0.00003 0.00002 3.85530 Y6 -5.50645 0.00000 0.00000 -0.00006 -0.00007 -5.50652 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -3.85528 0.00000 0.00000 -0.00003 -0.00002 -3.85530 Y7 5.50645 0.00000 0.00000 0.00006 0.00007 5.50652 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 3.67308 0.00000 0.00000 -0.00003 -0.00002 3.67306 Y8 5.22813 0.00000 0.00000 -0.00006 -0.00006 5.22806 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 0.000067 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-1.985548D-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 3 frequency||0,1|Al,0.,1.778939,0.|Al,0.,-1 .778939,0.|Cl,-1.94371,-2.766605,0.|Cl,0.,0.,1.642484|Cl,0.,0.,-1.6424 84|Br,2.040126,-2.913888,0.|Br,-2.040126,2.913888,0.|Cl,1.94371,2.7666 05,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=-90.4728774|RMSD=5.796e- 010|RMSF=8.897e-007|ZeroPoint=0.0090335|Thermal=0.0221251|Dipole=0.,0. ,0.|DipoleDeriv=1.7190579,-0.0881754,0.,-0.1365556,2.2929194,0.,0.,0., 1.2710444,1.7190579,-0.0881753,0.,-0.1365556,2.2929193,0.,0.,0.,1.2710 444,-0.6569562,-0.1585748,0.,-0.0677987,-0.5618507,0.,0.,0.,-0.3697313 ,-0.4645628,0.0381601,0.,0.0732407,-1.2376946,0.,0.,0.,-0.6095486,-0.4 645628,0.03816,0.,0.0732407,-1.2376946,0.,0.,0.,-0.6095486,-0.597539,0 .20859,0.,0.1311137,-0.493374,0.,0.,0.,-0.2917645,-0.597539,0.2085901, 0.,0.1311137,-0.493374,0.,0.,0.,-0.2917645,-0.6569562,-0.1585748,0.,-0 .0677987,-0.5618507,0.,0.,0.,-0.3697313|Polar=123.2948461,-11.7736132, 121.0415765,0.,0.,63.600743|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]|NImag =0||0.21349350,0.00539246,0.13328083,0.,0.,0.05518720,0.00736785,0.000 26850,0.,0.21349350,0.00026850,-0.02408409,0.,0.00539246,0.13328083,0. ,0.,0.02690614,0.,0.,0.05518720,-0.00149093,0.00187179,0.,-0.11126034, -0.04980498,0.,0.11579449,0.00028834,0.00257920,0.,-0.05149828,-0.0324 3623,0.,0.05509554,0.03621255,0.,0.,-0.00331394,0.,0.,-0.00703785,0.,0 .,0.00588583,-0.00856827,0.00020539,-0.00012632,-0.00856827,0.00020539 ,0.00012632,-0.00002663,-0.00326227,-0.00208402,0.01349562,-0.00006457 ,-0.02560093,0.00922148,-0.00006457,-0.02560092,-0.00922148,-0.0019918 4,-0.00314179,-0.00416805,0.00016436,0.05587553,0.00005794,0.02167675, -0.03125972,-0.00005794,-0.02167675,-0.03125971,0.00034374,-0.00127329 ,0.00072436,0.,0.,0.07986957,-0.00856827,0.00020539,0.00012632,-0.0085 6827,0.00020539,-0.00012632,-0.00002663,-0.00326227,0.00208402,0.00392 940,-0.00000465,0.,0.01349562,-0.00006457,-0.02560093,-0.00922148,-0.0 0006457,-0.02560092,0.00922148,-0.00199184,-0.00314179,0.00416805,-0.0 0000465,0.00797547,0.,0.00016436,0.05587553,-0.00005794,-0.02167675,-0 .03125972,0.00005794,0.02167675,-0.03125971,-0.00034374,0.00127329,0.0 0072436,0.,0.,-0.01999471,0.,0.,0.07986957,-0.00136816,-0.00192297,0., -0.08960538,0.04378443,0.,-0.00363112,0.00279044,0.,-0.00011760,0.0019 7655,-0.00033605,-0.00011760,0.00197655,0.00033605,0.09422822,-0.00007 832,0.00245111,0.,0.04575643,-0.03058898,0.,-0.00259791,0.00073369,0., 0.00297703,-0.00318279,-0.00115851,0.00297703,-0.00318279,0.00115851,- 0.04912183,0.03456799,0.,0.,-0.00293931,0.,0.,-0.00628281,0.,0.,0.0021 8834,0.00185281,-0.00390817,0.00059793,-0.00185281,0.00390817,0.000597 93,0.,0.,0.00509878,-0.08960538,0.04378443,0.,-0.00136816,-0.00192297, 0.,0.00057179,0.00021036,0.,-0.00011760,0.00197655,0.00033606,-0.00011 760,0.00197655,-0.00033606,0.00003985,0.00030647,0.,0.09422822,0.04575 643,-0.03058898,0.,-0.00007832,0.00245111,0.,-0.00021890,-0.00040935,0 .,0.00297703,-0.00318279,0.00115851,0.00297703,-0.00318279,-0.00115851 ,0.00030647,-0.00038888,0.,-0.04912183,0.03456799,0.,0.,-0.00628281,0. ,0.,-0.00293931,0.,0.,0.00037160,-0.00185281,0.00390818,0.00059793,0.0 0185281,-0.00390818,0.00059793,0.,0.,0.00036755,0.,0.,0.00509878,-0.11 126034,-0.04980498,0.,-0.00149093,0.00187179,0.,0.00006937,-0.00036186 ,0.,-0.00002663,-0.00199184,-0.00034374,-0.00002663,-0.00199184,0.0003 4374,0.00057179,-0.00021890,0.,-0.00363112,-0.00259791,0.,0.11579449,- 0.05149828,-0.03243623,0.,0.00028834,0.00257920,0.,-0.00036186,-0.0003 9628,0.,-0.00326227,-0.00314179,0.00127329,-0.00326227,-0.00314179,-0. 00127329,0.00021036,-0.00040935,0.,0.00279044,0.00073369,0.,0.05509554 ,0.03621255,0.,0.,-0.00703785,0.,0.,-0.00331394,0.,0.,0.00045730,0.002 08402,0.00416805,0.00072436,-0.00208402,-0.00416805,0.00072436,0.,0.,0 .00037160,0.,0.,0.00218834,0.,0.,0.00588583||0.00000256,0.00000027,0., -0.00000256,-0.00000027,0.,0.00000132,-0.00000042,0.,0.,0.,0.00000023, 0.,0.,-0.00000023,0.00000066,0.00000066,0.,-0.00000066,-0.00000066,0., -0.00000132,0.00000042,0.|||@ DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 03 16:50:40 2014.