Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6032. 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 07-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\gmg216\Desktop\second_year_lab\AlCl4Br2optimisationiso Default route: MaxDisk=10GB ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=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; ------------------------- isomerBoptimisationgmg216 ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.49955 -0.59827 0.00087 Al -1.49925 0.59806 -0.0007 Cl 0.00015 0.00109 -1.63504 Cl -0.00025 -0.00056 1.63505 Cl 1.71125 -2.68385 -0.00036 Cl -1.7119 2.68413 0.00083 Br 3.2425 0.79075 -0.00008 Br -3.24225 -0.79107 -0.00022 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 1.499553 -0.598270 0.000865 2 13 0 -1.499245 0.598064 -0.000702 3 17 0 0.000154 0.001091 -1.635039 4 17 0 -0.000253 -0.000558 1.635050 5 17 0 1.711246 -2.683854 -0.000360 6 17 0 -1.711896 2.684128 0.000830 7 35 0 3.242501 0.790752 -0.000079 8 35 0 -3.242252 -0.791067 -0.000215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.228623 0.000000 3 Cl 2.298611 2.296874 0.000000 4 Cl 2.297224 2.298045 3.270089 0.000000 5 Cl 2.096301 4.591104 3.578958 3.578250 0.000000 6 Cl 4.592117 2.096875 3.578529 3.578818 6.366564 7 Br 2.228733 4.745660 3.716110 3.716890 3.797055 8 Br 4.745723 2.228847 3.716633 3.716121 5.302809 6 7 8 6 Cl 0.000000 7 Br 5.303859 0.000000 8 Br 3.797232 6.674891 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 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 1.499553 -0.598270 0.000865 2 13 0 -1.499245 0.598064 -0.000702 3 17 0 0.000154 0.001091 -1.635039 4 17 0 -0.000253 -0.000558 1.635050 5 17 0 1.711246 -2.683854 -0.000360 6 17 0 -1.711896 2.684128 0.000830 7 35 0 3.242501 0.790751 -0.000079 8 35 0 -3.242252 -0.791067 -0.000215 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6255259 0.2325282 0.1938251 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1673.6322350558 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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. NBasis= 174 RedAO= T EigKep= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=118699583. 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(RB3LYP) = -7469.53758972 A.U. after 13 cycles NFock= 13 Conv=0.12D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 174 NBasis= 174 NAE= 82 NBE= 82 NFC= 0 NFV= 0 NROrb= 174 NOA= 82 NOB= 82 NVA= 92 NVB= 92 **** Warning!!: The largest alpha MO coefficient is 0.14167577D+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. 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 canonical form, NReq=118590673. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 2.79D-14 3.70D-09 XBig12= 1.00D+02 3.24D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 2.79D-14 3.70D-09 XBig12= 1.07D+01 7.14D-01. 24 vectors produced by pass 2 Test12= 2.79D-14 3.70D-09 XBig12= 2.20D-01 8.68D-02. 24 vectors produced by pass 3 Test12= 2.79D-14 3.70D-09 XBig12= 1.70D-02 2.00D-02. 24 vectors produced by pass 4 Test12= 2.79D-14 3.70D-09 XBig12= 5.98D-05 1.72D-03. 23 vectors produced by pass 5 Test12= 2.79D-14 3.70D-09 XBig12= 1.30D-07 6.70D-05. 11 vectors produced by pass 6 Test12= 2.79D-14 3.70D-09 XBig12= 2.01D-10 2.75D-06. 3 vectors produced by pass 7 Test12= 2.79D-14 3.70D-09 XBig12= 2.65D-13 8.72D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 157 with 27 vectors. Isotropic polarizability for W= 0.000000 110.95 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.92850-482.92839-101.60398-101.60397-101.55039 Alpha occ. eigenvalues -- -101.55029 -61.89140 -61.89045 -56.40783 -56.40777 Alpha occ. eigenvalues -- -56.40604 -56.40596 -56.40594 -56.40590 -56.16935 Alpha occ. eigenvalues -- -56.16932 -9.52436 -9.52433 -9.46901 -9.46890 Alpha occ. eigenvalues -- -8.60039 -8.60009 -7.28310 -7.28306 -7.28236 Alpha occ. eigenvalues -- -7.28234 -7.27885 -7.27882 -7.22939 -7.22928 Alpha occ. eigenvalues -- -7.22476 -7.22465 -7.22457 -7.22446 -6.54928 Alpha occ. eigenvalues -- -6.54922 -6.54265 -6.54260 -6.54241 -6.54235 Alpha occ. eigenvalues -- -4.24707 -4.24703 -2.80161 -2.80157 -2.80082 Alpha occ. eigenvalues -- -2.80077 -2.79894 -2.79889 -2.66576 -2.66570 Alpha occ. eigenvalues -- -2.66378 -2.66373 -2.66359 -2.66353 -2.65830 Alpha occ. eigenvalues -- -2.65830 -2.65825 -2.65824 -0.90338 -0.88083 Alpha occ. eigenvalues -- -0.83156 -0.82969 -0.78311 -0.78211 -0.50471 Alpha occ. eigenvalues -- -0.50281 -0.45690 -0.42795 -0.42518 -0.40689 Alpha occ. eigenvalues -- -0.40373 -0.39504 -0.38834 -0.36981 -0.35124 Alpha occ. eigenvalues -- -0.34812 -0.34453 -0.34237 -0.32551 -0.31976 Alpha occ. eigenvalues -- -0.31970 -0.31760 Alpha virt. eigenvalues -- -0.05289 -0.03706 -0.02563 0.01778 0.02223 Alpha virt. eigenvalues -- 0.03207 0.03651 0.05698 0.08160 0.11842 Alpha virt. eigenvalues -- 0.12707 0.14900 0.15204 0.16799 0.17978 Alpha virt. eigenvalues -- 0.19321 0.26133 0.29494 0.29695 0.31337 Alpha virt. eigenvalues -- 0.31442 0.33150 0.33776 0.37021 0.37255 Alpha virt. eigenvalues -- 0.38294 0.39164 0.41089 0.42619 0.43975 Alpha virt. eigenvalues -- 0.44058 0.44178 0.44410 0.45645 0.46712 Alpha virt. eigenvalues -- 0.48426 0.50100 0.51967 0.52967 0.53443 Alpha virt. eigenvalues -- 0.53999 0.54811 0.54844 0.55712 0.57166 Alpha virt. eigenvalues -- 0.57750 0.58172 0.61003 0.61852 0.64347 Alpha virt. eigenvalues -- 0.64737 0.64994 0.65798 0.66288 0.67653 Alpha virt. eigenvalues -- 0.70550 0.71282 0.75544 0.80407 0.82439 Alpha virt. eigenvalues -- 0.85007 0.85295 0.85748 0.86490 0.86714 Alpha virt. eigenvalues -- 0.89137 0.91481 0.91717 0.95298 0.96077 Alpha virt. eigenvalues -- 0.96509 0.97378 1.00316 1.02797 1.09671 Alpha virt. eigenvalues -- 1.09735 1.10327 1.15204 1.25956 1.26511 Alpha virt. eigenvalues -- 1.67591 1.72988 2.04450 2.05007 4.20694 Alpha virt. eigenvalues -- 4.24360 4.26278 4.28553 8.73597 8.79112 Alpha virt. eigenvalues -- 75.73816 76.80070 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.273416 -0.033198 0.196803 0.197386 0.414248 -0.003733 2 Al -0.033198 11.273425 0.197471 0.196929 -0.003730 0.414081 3 Cl 0.196803 0.197471 16.891397 -0.048676 -0.019304 -0.019333 4 Cl 0.197386 0.196929 -0.048676 16.891262 -0.019341 -0.019313 5 Cl 0.414248 -0.003730 -0.019304 -0.019341 16.840655 -0.000004 6 Cl -0.003733 0.414081 -0.019333 -0.019313 -0.000004 16.841282 7 Br 0.465836 -0.003954 -0.019485 -0.019456 -0.017485 -0.000013 8 Br -0.003957 0.465794 -0.019468 -0.019483 -0.000013 -0.017490 7 8 1 Al 0.465836 -0.003957 2 Al -0.003954 0.465794 3 Cl -0.019485 -0.019468 4 Cl -0.019456 -0.019483 5 Cl -0.017485 -0.000013 6 Cl -0.000013 -0.017490 7 Br 34.733079 -0.000002 8 Br -0.000002 34.733262 Mulliken charges: 1 1 Al 0.493199 2 Al 0.493181 3 Cl -0.159405 4 Cl -0.159309 5 Cl -0.195026 6 Cl -0.195477 7 Br -0.138520 8 Br -0.138643 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493199 2 Al 0.493181 3 Cl -0.159405 4 Cl -0.159309 5 Cl -0.195026 6 Cl -0.195477 7 Br -0.138520 8 Br -0.138643 APT charges: 1 1 Al 1.773026 2 Al 1.772940 3 Cl -0.708305 4 Cl -0.708278 5 Cl -0.580705 6 Cl -0.580860 7 Br -0.483863 8 Br -0.483955 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.773026 2 Al 1.772940 3 Cl -0.708305 4 Cl -0.708278 5 Cl -0.580705 6 Cl -0.580860 7 Br -0.483863 8 Br -0.483955 Electronic spatial extent (au): = 4838.1204 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0057 Y= -0.0040 Z= 0.0006 Tot= 0.0070 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.4863 YY= -120.0974 ZZ= -108.9172 XY= 3.2158 XZ= 0.0068 YZ= -0.0062 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3193 YY= -4.9305 ZZ= 6.2498 XY= 3.2158 XZ= 0.0068 YZ= -0.0062 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0501 YYY= -0.0505 ZZZ= -0.0047 XYY= 0.0319 XXY= -0.0168 XXZ= -0.0033 XZZ= 0.0082 YZZ= -0.0061 YYZ= -0.0050 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3207.2666 YYYY= -1451.6218 ZZZZ= -524.1020 XXXY= 186.2273 XXXZ= -0.0098 YYYX= 177.3190 YYYZ= 0.0139 ZZZX= 0.0033 ZZZY= -0.0119 XXYY= -780.2064 XXZZ= -614.2023 YYZZ= -328.4222 XXYZ= -0.0368 YYXZ= 0.0021 ZZXY= 39.4708 N-N= 1.673632235056D+03 E-N=-2.114340804095D+04 KE= 7.430279490063D+03 Exact polarizability: 127.888 3.212 117.789 -0.009 0.002 87.186 Approx polarizability: 169.998 12.206 176.881 -0.026 0.000 136.375 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.3651 -1.4677 0.0072 0.0134 0.0140 1.9784 Low frequencies --- 14.5115 51.8743 73.7887 Diagonal vibrational polarizability: 104.8710034 56.5924122 34.7718244 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 -- 14.5106 51.8742 73.7884 Red. masses -- 43.7673 46.6061 52.4843 Frc consts -- 0.0054 0.0739 0.1684 IR Inten -- 0.3033 0.0106 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.07 -0.11 0.00 0.00 0.00 0.15 0.20 0.15 0.00 2 13 0.07 -0.11 0.00 0.00 0.00 0.15 -0.20 -0.15 0.00 3 17 -0.04 -0.39 0.00 0.00 0.00 0.16 0.00 0.00 0.08 4 17 -0.04 -0.39 0.00 0.00 0.00 0.16 0.00 0.00 -0.08 5 17 0.47 -0.07 0.00 0.00 0.00 0.56 0.44 0.17 0.00 6 17 0.47 -0.07 0.00 0.00 0.00 0.56 -0.44 -0.17 0.00 7 35 -0.21 0.24 0.00 0.00 0.00 -0.37 0.44 -0.13 0.00 8 35 -0.21 0.24 0.00 0.00 0.00 -0.37 -0.44 0.13 0.00 4 5 6 A A A Frequencies -- 105.2789 115.7587 121.4803 Red. masses -- 39.0438 36.5287 34.9153 Frc consts -- 0.2550 0.2884 0.3036 IR Inten -- 0.0001 0.0000 7.0536 Atom AN X Y Z X Y Z X Y Z 1 13 -0.05 -0.29 0.00 0.00 0.00 0.09 0.00 0.00 0.33 2 13 0.05 0.29 0.00 0.00 0.00 -0.09 0.00 0.00 0.33 3 17 0.00 0.00 0.04 0.31 0.57 0.00 0.00 0.00 0.46 4 17 0.00 0.00 -0.04 -0.31 -0.57 0.00 0.00 0.00 0.46 5 17 0.54 -0.24 0.00 0.00 0.00 0.24 0.00 0.00 -0.40 6 17 -0.54 0.24 0.00 0.00 0.00 -0.24 0.00 0.00 -0.40 7 35 -0.20 -0.14 0.00 0.00 0.00 -0.14 0.00 0.00 -0.14 8 35 0.20 0.14 0.00 0.00 0.00 0.14 0.00 0.00 -0.14 7 8 9 A A A Frequencies -- 124.2242 159.7164 161.9369 Red. masses -- 37.6040 31.3026 38.9780 Frc consts -- 0.3419 0.4705 0.6022 IR Inten -- 11.7273 0.0000 6.9644 Atom AN X Y Z X Y Z X Y Z 1 13 0.25 -0.19 0.00 0.00 0.00 0.53 -0.04 -0.19 0.00 2 13 0.25 -0.19 0.00 0.00 0.00 -0.53 -0.03 -0.19 0.00 3 17 0.32 -0.07 0.00 0.33 -0.18 0.00 0.27 0.50 0.00 4 17 0.32 -0.07 0.00 -0.33 0.18 0.00 0.27 0.50 0.00 5 17 -0.42 -0.27 0.00 0.00 0.00 -0.27 0.24 -0.18 0.00 6 17 -0.42 -0.27 0.00 0.00 0.00 0.27 0.25 -0.18 0.00 7 35 -0.04 0.21 0.00 0.00 0.00 -0.09 -0.21 -0.08 0.00 8 35 -0.04 0.21 0.00 0.00 0.00 0.09 -0.21 -0.08 0.00 10 11 12 A A A Frequencies -- 194.8572 264.4692 285.8181 Red. masses -- 36.3034 31.0783 37.8569 Frc consts -- 0.8121 1.2807 1.8221 IR Inten -- 0.0000 0.0005 33.6535 Atom AN X Y Z X Y Z X Y Z 1 13 -0.32 0.29 0.00 0.00 0.00 -0.50 -0.08 0.20 0.00 2 13 0.32 -0.29 0.00 0.00 0.00 0.49 -0.08 0.19 0.00 3 17 0.00 0.00 -0.29 0.47 -0.19 0.01 0.47 -0.23 0.00 4 17 0.00 0.00 0.29 -0.47 0.19 0.00 0.47 -0.23 0.00 5 17 0.09 0.42 0.00 0.00 0.00 -0.04 -0.06 0.37 0.00 6 17 -0.09 -0.42 0.00 0.00 0.00 0.04 -0.06 0.37 0.00 7 35 -0.12 -0.18 0.00 0.00 0.00 -0.02 -0.16 -0.13 0.00 8 35 0.12 0.18 0.00 0.00 0.00 0.02 -0.15 -0.13 0.00 13 14 15 A A A Frequencies -- 309.8648 411.9290 430.4391 Red. masses -- 36.7193 29.3420 30.4834 Frc consts -- 2.0773 2.9335 3.3276 IR Inten -- 0.0000 137.6436 412.4137 Atom AN X Y Z X Y Z X Y Z 1 13 0.05 0.10 0.00 0.02 0.00 0.59 0.63 -0.07 -0.02 2 13 -0.05 -0.10 0.00 0.01 0.00 0.60 0.63 -0.07 -0.02 3 17 0.00 0.00 0.63 0.00 0.00 -0.38 -0.18 0.06 0.01 4 17 0.00 0.00 -0.63 0.00 0.00 -0.38 -0.18 0.06 0.01 5 17 -0.05 0.25 0.00 0.00 0.01 -0.04 -0.04 0.20 0.00 6 17 0.05 -0.25 0.00 0.00 0.01 -0.04 -0.04 0.20 0.00 7 35 -0.12 -0.09 0.00 0.00 0.00 -0.02 -0.12 -0.09 0.00 8 35 0.12 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.09 0.00 16 17 18 A A A Frequencies -- 470.6183 577.6493 585.4302 Red. masses -- 29.8380 29.4258 29.3746 Frc consts -- 3.8937 5.7850 5.9316 IR Inten -- 0.0013 0.5034 306.2401 Atom AN X Y Z X Y Z X Y Z 1 13 0.65 -0.04 0.00 -0.09 -0.58 0.00 0.16 0.63 0.00 2 13 -0.65 0.04 0.00 0.10 0.63 0.00 0.15 0.58 0.00 3 17 0.00 0.00 -0.17 0.00 0.00 -0.02 0.00 -0.02 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 0.14 0.00 -0.03 0.33 0.00 0.03 -0.34 0.00 6 17 0.04 -0.15 0.00 0.03 -0.35 0.00 0.02 -0.31 0.00 7 35 -0.11 -0.08 0.00 0.05 0.05 0.00 -0.06 -0.06 0.00 8 35 0.11 0.08 0.00 -0.06 -0.05 0.00 -0.06 -0.05 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 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 -- 2885.158117761.386159311.18408 X 0.99967 -0.02570 0.00000 Y 0.02570 0.99967 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) 0.03002 0.01116 0.00930 Rotational constants (GHZ): 0.62553 0.23253 0.19383 Zero-point vibrational energy 26674.6 (Joules/Mol) 6.37538 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.88 74.64 106.16 151.47 166.55 (Kelvin) 174.78 178.73 229.80 232.99 280.36 380.51 411.23 445.83 592.67 619.31 677.11 831.11 842.30 Zero-point correction= 0.010160 (Hartree/Particle) Thermal correction to Energy= 0.022631 Thermal correction to Enthalpy= 0.023575 Thermal correction to Gibbs Free Energy= -0.033963 Sum of electronic and zero-point Energies= -7469.527430 Sum of electronic and thermal Energies= -7469.514958 Sum of electronic and thermal Enthalpies= -7469.514014 Sum of electronic and thermal Free Energies= -7469.571552 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.201 36.659 121.099 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.699 Vibrational 12.424 30.698 43.933 Vibration 1 0.593 1.986 7.271 Vibration 2 0.596 1.977 4.745 Vibration 3 0.599 1.966 4.050 Vibration 4 0.605 1.945 3.354 Vibration 5 0.608 1.936 3.170 Vibration 6 0.609 1.931 3.077 Vibration 7 0.610 1.929 3.034 Vibration 8 0.622 1.892 2.553 Vibration 9 0.622 1.889 2.527 Vibration 10 0.636 1.847 2.181 Vibration 11 0.671 1.738 1.632 Vibration 12 0.684 1.700 1.499 Vibration 13 0.699 1.655 1.363 Vibration 14 0.776 1.444 0.920 Vibration 15 0.792 1.404 0.857 Vibration 16 0.828 1.315 0.736 Vibration 17 0.934 1.080 0.490 Vibration 18 0.942 1.063 0.475 Q Log10(Q) Ln(Q) Total Bot 0.418511D+16 15.621706 35.970308 Total V=0 0.197191D+21 20.294887 46.730705 Vib (Bot) 0.312346D+01 0.494635 1.138940 Vib (Bot) 1 0.142780D+02 1.154668 2.658722 Vib (Bot) 2 0.398435D+01 0.600357 1.382373 Vib (Bot) 3 0.279359D+01 0.446162 1.027326 Vib (Bot) 4 0.194733D+01 0.289440 0.666460 Vib (Bot) 5 0.176708D+01 0.247256 0.569328 Vib (Bot) 6 0.168165D+01 0.225735 0.519774 Vib (Bot) 7 0.164343D+01 0.215752 0.496788 Vib (Bot) 8 0.126589D+01 0.102396 0.235774 Vib (Bot) 9 0.124767D+01 0.096101 0.221281 Vib (Bot) 10 0.102528D+01 0.010842 0.024964 Vib (Bot) 11 0.732796D+00 -0.135017 -0.310889 Vib (Bot) 12 0.670591D+00 -0.173543 -0.399597 Vib (Bot) 13 0.610291D+00 -0.214463 -0.493819 Vib (Bot) 14 0.428876D+00 -0.367668 -0.846587 Vib (Bot) 15 0.404654D+00 -0.392916 -0.904722 Vib (Bot) 16 0.358223D+00 -0.445846 -1.026599 Vib (Bot) 17 0.264418D+00 -0.577709 -1.330225 Vib (Bot) 18 0.258874D+00 -0.586912 -1.351414 Vib (V=0) 0.147169D+06 5.167816 11.899337 Vib (V=0) 1 0.147868D+02 1.169874 2.693733 Vib (V=0) 2 0.451560D+01 0.654715 1.507537 Vib (V=0) 3 0.333798D+01 0.523484 1.205365 Vib (V=0) 4 0.251050D+01 0.399760 0.920481 Vib (V=0) 5 0.233646D+01 0.368558 0.848635 Vib (V=0) 6 0.225441D+01 0.353032 0.812886 Vib (V=0) 7 0.221781D+01 0.345925 0.796521 Vib (V=0) 8 0.186106D+01 0.269760 0.621144 Vib (V=0) 9 0.184413D+01 0.265792 0.612009 Vib (V=0) 10 0.164070D+01 0.215029 0.495122 Vib (V=0) 11 0.138712D+01 0.142115 0.327233 Vib (V=0) 12 0.133648D+01 0.125961 0.290036 Vib (V=0) 13 0.128896D+01 0.110239 0.253834 Vib (V=0) 14 0.115874D+01 0.063985 0.147331 Vib (V=0) 15 0.114323D+01 0.058134 0.133858 Vib (V=0) 16 0.111508D+01 0.047306 0.108926 Vib (V=0) 17 0.106561D+01 0.027599 0.063549 Vib (V=0) 18 0.106304D+01 0.026550 0.061134 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.516896D+07 6.713403 15.458182 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000084267 0.000166996 -0.000088650 2 13 -0.000024169 0.000018600 0.000060374 3 17 0.000069153 -0.000045104 0.000093160 4 17 -0.000002814 0.000015171 -0.000068629 5 17 0.000008174 -0.000123097 0.000001711 6 17 0.000013241 -0.000042054 -0.000003669 7 35 -0.000011937 0.000006260 0.000017704 8 35 0.000032619 0.000003229 -0.000012001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166996 RMS 0.000060125 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 --- 0.00038 0.00524 0.01115 0.01715 0.01915 Eigenvalues --- 0.02078 0.02394 0.03089 0.03957 0.05512 Eigenvalues --- 0.08449 0.12133 0.13931 0.19112 0.24286 Eigenvalues --- 0.28348 0.39196 0.39984 Angle between quadratic step and forces= 54.73 degrees. Linear search not attempted -- first point. TrRot= -0.000018 0.000028 0.000038 0.000007 -0.000030 0.000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.83374 -0.00008 0.00000 -0.00058 -0.00058 2.83316 Y1 -1.13057 0.00017 0.00000 0.00045 0.00052 -1.13005 Z1 0.00163 -0.00009 0.00000 -0.00174 -0.00161 0.00002 X2 -2.83316 -0.00002 0.00000 -0.00006 -0.00009 -2.83325 Y2 1.13018 0.00002 0.00000 0.00002 0.00001 1.13019 Z2 -0.00133 0.00006 0.00000 0.00152 0.00147 0.00014 X3 0.00029 0.00007 0.00000 -0.00017 -0.00009 0.00020 Y3 0.00206 -0.00005 0.00000 -0.00127 -0.00124 0.00082 Z3 -3.08978 0.00009 0.00000 0.00051 0.00055 -3.08922 X4 -0.00048 0.00000 0.00000 0.00031 0.00020 -0.00028 Y4 -0.00105 0.00002 0.00000 0.00035 0.00038 -0.00067 Z4 3.08980 -0.00007 0.00000 -0.00044 -0.00041 3.08939 X5 3.23379 0.00001 0.00000 -0.00025 -0.00019 3.23359 Y5 -5.07175 -0.00012 0.00000 -0.00035 -0.00027 -5.07202 Z5 -0.00068 0.00000 0.00000 -0.00035 -0.00022 -0.00090 X6 -3.23501 0.00001 0.00000 0.00140 0.00131 -3.23371 Y6 5.07227 -0.00004 0.00000 -0.00009 -0.00011 5.07215 Z6 0.00157 0.00000 0.00000 -0.00044 -0.00050 0.00107 X7 6.12744 -0.00001 0.00000 -0.00079 -0.00083 6.12660 Y7 1.49430 0.00001 0.00000 0.00069 0.00081 1.49511 Z7 -0.00015 0.00002 0.00000 0.00085 0.00107 0.00092 X8 -6.12697 0.00003 0.00000 0.00028 0.00029 -6.12668 Y8 -1.49490 0.00000 0.00000 -0.00003 -0.00010 -1.49500 Z8 -0.00041 -0.00001 0.00000 -0.00020 -0.00035 -0.00076 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.001614 0.001800 YES RMS Displacement 0.000719 0.001200 YES Predicted change in Energy=-3.040027D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RB3LYP|6-31G(d,p)|Al2Br2Cl4|GMG216 |07-May-2018|0||# freq b3lyp/6-31g(d,p) geom=connectivity||isomerBopti misationgmg216||0,1|Al,1.499553,-0.59827,0.000865|Al,-1.499245,0.59806 4,-0.000702|Cl,0.000154,0.001091,-1.635039|Cl,-0.000253,-0.000558,1.63 505|Cl,1.711246,-2.683854,-0.00036|Cl,-1.711896,2.684128,0.00083|Br,3. 242501,0.790752,-0.000079|Br,-3.242252,-0.791067,-0.000215||Version=EM 64W-G09RevD.01|State=1-A|HF=-7469.5375897|RMSD=1.200e-009|RMSF=6.012e- 005|ZeroPoint=0.0101598|Thermal=0.0226313|Dipole=0.0022292,-0.0015805, 0.0002221|DipoleDeriv=2.2135035,-0.0400135,-0.0001512,-0.0739773,1.865 9272,-0.0000816,-0.0001621,-0.0000642,1.2396481,2.2133375,-0.0400039,- 0.0000839,-0.0738389,1.8658014,0.0001125,-0.0000986,0.0001265,1.239679 8,-1.0434909,0.2285276,0.0001244,0.2570749,-0.3891674,0.0002938,-0.000 0105,0.0002489,-0.6922569,-1.0434951,0.2285946,0.0000592,0.2570774,-0. 3891569,0.0001686,-0.0002291,0.0002102,-0.692183,-0.4357499,0.0458115, 0.0000193,0.1426921,-0.9951107,-0.0001996,0.0000721,-0.0003593,-0.3112 553,-0.4359363,0.0460516,0.0000205,0.1428287,-0.9952089,-0.0003121,0.0 000849,-0.0004747,-0.3114333,-0.7340765,-0.2344385,0.000038,-0.3259265 ,-0.4814468,0.0000389,0.0002263,0.0002004,-0.2360655,-0.7340922,-0.234 5295,-0.0000264,-0.3259302,-0.4816379,-0.0000206,0.000117,0.0001123,-0 .2361339|Polar=127.8883024,3.2119859,117.7888816,-0.0088268,0.0015352, 87.1862228|PG=C01 [X(Al2Br2Cl4)]|NImag=0||0.16816601,0.03168337,0.2405 0687,-0.00028072,0.00011645,0.07912829,-0.01896584,0.00975992,-0.00001 381,0.16828452,0.00975605,0.00216516,-0.00001373,0.03159583,0.24004747 ,-0.00001505,-0.00001221,0.03616339,-0.00022451,0.00013980,0.07934246, -0.02656911,0.00689055,-0.01302239,-0.02683993,0.00698234,0.01332059,0 .06364304,0.00682288,-0.01163811,0.00521296,0.00690288,-0.01164884,-0. 00527585,-0.01825075,0.02468984,-0.02240158,0.00869565,-0.04414656,0.0 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2,-0.00001879,-0.00001767,0.00765320||0.00008427,-0.00016700,0.0000886 5,0.00002417,-0.00001860,-0.00006037,-0.00006915,0.00004510,-0.0000931 6,0.00000281,-0.00001517,0.00006863,-0.00000817,0.00012310,-0.00000171 ,-0.00001324,0.00004205,0.00000367,0.00001194,-0.00000626,-0.00001770, -0.00003262,-0.00000323,0.00001200|||@ WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 2 minutes 14.0 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon May 07 12:13:42 2018.