Entering Link 1 = C:\G03W\l1.exe PID= 2592. 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 ****************************************** ----------------------------------- # opt b3lyp/6-31g geom=connectivity ----------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=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; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- Al2Cl4Br2 bridge freq --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.77902 0.00002 0.00008 Al -1.77902 0.00002 -0.00008 Cl 2.81679 -1.91262 -0.00006 Cl -2.81677 -1.91263 -0.00005 Cl 2.81648 1.91283 0. Cl -2.81649 1.91282 0.0001 Br -0.00002 -0.00005 -1.79047 Br 0.00002 -0.00016 1.79047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.176 estimate D2E/DX2 ! ! R2 R(1,5) 2.176 estimate D2E/DX2 ! ! R3 R(1,7) 2.5241 estimate D2E/DX2 ! ! R4 R(1,8) 2.524 estimate D2E/DX2 ! ! R5 R(2,4) 2.176 estimate D2E/DX2 ! ! R6 R(2,6) 2.176 estimate D2E/DX2 ! ! R7 R(2,7) 2.524 estimate D2E/DX2 ! ! R8 R(2,8) 2.5241 estimate D2E/DX2 ! ! A1 A(3,1,5) 123.0421 estimate D2E/DX2 ! ! A2 A(3,1,7) 109.6371 estimate D2E/DX2 ! ! A3 A(3,1,8) 109.6412 estimate D2E/DX2 ! ! A4 A(5,1,7) 109.6354 estimate D2E/DX2 ! ! A5 A(5,1,8) 109.6417 estimate D2E/DX2 ! ! A6 A(7,1,8) 90.3676 estimate D2E/DX2 ! ! A7 A(4,2,6) 123.042 estimate D2E/DX2 ! ! A8 A(4,2,7) 109.6412 estimate D2E/DX2 ! ! A9 A(4,2,8) 109.6367 estimate D2E/DX2 ! ! A10 A(6,2,7) 109.6417 estimate D2E/DX2 ! ! A11 A(6,2,8) 109.6359 estimate D2E/DX2 ! ! A12 A(7,2,8) 90.3677 estimate D2E/DX2 ! ! A13 A(1,7,2) 89.6324 estimate D2E/DX2 ! ! A14 A(1,8,2) 89.6324 estimate D2E/DX2 ! ! D1 D(3,1,7,2) 111.0558 estimate D2E/DX2 ! ! D2 D(5,1,7,2) -111.0445 estimate D2E/DX2 ! ! D3 D(8,1,7,2) 0.0058 estimate D2E/DX2 ! ! D4 D(3,1,8,2) -111.052 estimate D2E/DX2 ! ! D5 D(5,1,8,2) 111.0386 estimate D2E/DX2 ! ! D6 D(7,1,8,2) -0.0058 estimate D2E/DX2 ! ! D7 D(4,2,7,1) -111.0516 estimate D2E/DX2 ! ! D8 D(6,2,7,1) 111.0392 estimate D2E/DX2 ! ! D9 D(8,2,7,1) -0.0058 estimate D2E/DX2 ! ! D10 D(4,2,8,1) 111.0557 estimate D2E/DX2 ! ! D11 D(6,2,8,1) -111.0445 estimate D2E/DX2 ! ! D12 D(7,2,8,1) 0.0058 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.779018 0.000022 0.000082 2 13 0 -1.779017 0.000021 -0.000081 3 17 0 2.816786 -1.912620 -0.000061 4 17 0 -2.816774 -1.912627 -0.000045 5 17 0 2.816480 1.912830 0.000000 6 17 0 -2.816492 1.912821 0.000104 7 35 0 -0.000016 -0.000051 -1.790469 8 35 0 0.000016 -0.000161 1.790470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.558035 0.000000 3 Cl 2.176043 4.977911 0.000000 4 Cl 4.977904 2.176043 5.633560 0.000000 5 Cl 2.176043 4.977693 3.825450 6.809381 0.000000 6 Cl 4.977701 2.176042 6.809392 3.825448 5.632972 7 Br 2.524091 2.523952 3.846798 3.846777 3.846757 8 Br 2.523953 2.524090 3.846777 3.846788 3.846789 6 7 8 6 Cl 0.000000 7 Br 3.846787 0.000000 8 Br 3.846768 3.580939 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.779018 0.000022 -0.000082 2 13 0 1.779017 0.000021 0.000081 3 17 0 -2.816786 -1.912620 0.000061 4 17 0 2.816774 -1.912627 0.000045 5 17 0 -2.816480 1.912830 0.000000 6 17 0 2.816492 1.912821 -0.000104 7 35 0 0.000016 -0.000051 1.790469 8 35 0 -0.000016 -0.000161 -1.790470 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4965766 0.2828928 0.2819857 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 1730.6574667782 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) = -7469.13114888 A.U. after 12 cycles Convg = 0.8507D-08 -V/T = 2.0036 S**2 = 0.0000 ********************************************************************** 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 -- -482.86032-482.86010-101.55125-101.55125-101.55124 Alpha occ. eigenvalues -- -101.55124 -61.84042 -61.83709 -56.38169 -56.38155 Alpha occ. eigenvalues -- -56.38101 -56.38079 -56.37945 -56.37915 -56.21048 Alpha occ. eigenvalues -- -56.21046 -9.48501 -9.48500 -9.48498 -9.48497 Alpha occ. eigenvalues -- -8.61498 -8.61311 -7.24599 -7.24599 -7.24598 Alpha occ. eigenvalues -- -7.24598 -7.23879 -7.23878 -7.23876 -7.23876 Alpha occ. eigenvalues -- -7.23860 -7.23858 -7.23858 -7.23857 -6.57525 Alpha occ. eigenvalues -- -6.57524 -6.57355 -6.57353 -6.56690 -6.56687 Alpha occ. eigenvalues -- -4.30176 -4.30175 -2.85472 -2.85472 -2.85455 Alpha occ. eigenvalues -- -2.85454 -2.85362 -2.85361 -2.69359 -2.69347 Alpha occ. eigenvalues -- -2.69335 -2.69335 -2.68798 -2.68789 -2.68675 Alpha occ. eigenvalues -- -2.68669 -2.68538 -2.68534 -0.87126 -0.85489 Alpha occ. eigenvalues -- -0.84599 -0.84515 -0.84505 -0.84269 -0.51300 Alpha occ. eigenvalues -- -0.49903 -0.44378 -0.43412 -0.42711 -0.41233 Alpha occ. eigenvalues -- -0.41155 -0.39191 -0.37779 -0.37582 -0.36344 Alpha occ. eigenvalues -- -0.36085 -0.35845 -0.35420 -0.35357 -0.34982 Alpha occ. eigenvalues -- -0.34801 -0.34579 Alpha virt. eigenvalues -- -0.11614 -0.10852 -0.06624 -0.01883 -0.00859 Alpha virt. eigenvalues -- -0.00640 0.01037 0.02061 0.07425 0.11303 Alpha virt. eigenvalues -- 0.12004 0.13223 0.15006 0.15609 0.17585 Alpha virt. eigenvalues -- 0.21138 0.37569 0.39348 0.40609 0.41008 Alpha virt. eigenvalues -- 0.42551 0.43013 0.43197 0.45719 0.49948 Alpha virt. eigenvalues -- 0.50209 0.52763 0.53039 0.53421 0.56380 Alpha virt. eigenvalues -- 0.58116 0.60391 0.60441 0.61996 0.62770 Alpha virt. eigenvalues -- 0.64415 0.66517 0.68357 0.80471 0.86589 Alpha virt. eigenvalues -- 6.76536 6.99679 42.31400 44.95227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.431222 -0.047785 0.299005 -0.003655 0.299002 -0.003656 2 Al -0.047785 11.431222 -0.003655 0.299005 -0.003656 0.299002 3 Cl 0.299005 -0.003655 17.038936 0.000036 -0.021432 -0.000002 4 Cl -0.003655 0.299005 0.000036 17.038937 -0.000002 -0.021432 5 Cl 0.299002 -0.003656 -0.021432 -0.000002 17.038941 0.000036 6 Cl -0.003656 0.299002 -0.000002 -0.021432 0.000036 17.038940 7 Br 0.144788 0.144802 -0.022570 -0.022573 -0.022572 -0.022573 8 Br 0.144802 0.144787 -0.022573 -0.022570 -0.022573 -0.022572 7 8 1 Al 0.144788 0.144802 2 Al 0.144802 0.144787 3 Cl -0.022570 -0.022573 4 Cl -0.022573 -0.022570 5 Cl -0.022572 -0.022573 6 Cl -0.022573 -0.022572 7 Br 35.055442 -0.053954 8 Br -0.053954 35.055441 Mulliken atomic charges: 1 1 Al 0.736278 2 Al 0.736277 3 Cl -0.267744 4 Cl -0.267745 5 Cl -0.267744 6 Cl -0.267743 7 Br -0.200790 8 Br -0.200790 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 0.736278 2 Al 0.736277 3 Cl -0.267744 4 Cl -0.267745 5 Cl -0.267744 6 Cl -0.267743 7 Br -0.200790 8 Br -0.200790 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4187.0714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -129.5150 YY= -129.6229 ZZ= -113.3774 XY= 0.0000 XZ= 0.0015 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3432 YY= -5.4511 ZZ= 10.7944 XY= 0.0000 XZ= 0.0015 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0096 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0015 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0017 YYZ= 0.0000 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3286.2925 YYYY= -1317.3059 ZZZZ= -847.2904 XXXY= -0.0002 XXXZ= 0.0089 YYYX= 0.0005 YYYZ= 0.0053 ZZZX= 0.0005 ZZZY= 0.0054 XXYY= -833.9006 XXZZ= -635.8488 YYZZ= -361.0292 XXYZ= 0.0051 YYXZ= -0.0010 ZZXY= 0.0000 N-N= 1.730657466778D+03 E-N=-2.126719264061D+04 KE= 7.442018115266D+03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000174743 -0.000000272 -0.000005517 2 13 0.000174714 -0.000000574 0.000005438 3 17 0.000022067 -0.000036588 0.000000294 4 17 -0.000022170 -0.000036661 -0.000000391 5 17 0.000022260 0.000036796 0.000000862 6 17 -0.000022237 0.000036973 -0.000000689 7 35 0.000003718 0.000000052 0.000038508 8 35 -0.000003608 0.000000274 -0.000038505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174743 RMS 0.000054577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069538 RMS 0.000035695 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.06782 0.06783 0.08216 0.08237 Eigenvalues --- 0.10226 0.13548 0.13548 0.13548 0.13548 Eigenvalues --- 0.16213 0.16825 0.17527 0.20301 0.20301 Eigenvalues --- 0.20301 0.20301 0.250001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.41088074D-07. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041602 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11212 0.00004 0.00000 0.00021 0.00021 4.11234 R2 4.11212 0.00004 0.00000 0.00021 0.00021 4.11234 R3 4.76984 -0.00006 0.00000 -0.00092 -0.00092 4.76892 R4 4.76958 -0.00006 0.00000 -0.00084 -0.00084 4.76874 R5 4.11212 0.00004 0.00000 0.00021 0.00021 4.11234 R6 4.11212 0.00004 0.00000 0.00021 0.00021 4.11234 R7 4.76958 -0.00006 0.00000 -0.00084 -0.00084 4.76874 R8 4.76984 -0.00006 0.00000 -0.00092 -0.00092 4.76892 A1 2.14749 0.00000 0.00000 -0.00007 -0.00007 2.14742 A2 1.91353 -0.00001 0.00000 -0.00003 -0.00003 1.91350 A3 1.91360 -0.00001 0.00000 -0.00003 -0.00003 1.91357 A4 1.91350 -0.00001 0.00000 -0.00002 -0.00002 1.91348 A5 1.91361 -0.00001 0.00000 -0.00004 -0.00004 1.91357 A6 1.57721 0.00007 0.00000 0.00030 0.00030 1.57751 A7 2.14749 0.00000 0.00000 -0.00007 -0.00007 2.14742 A8 1.91360 -0.00001 0.00000 -0.00003 -0.00003 1.91357 A9 1.91352 -0.00001 0.00000 -0.00003 -0.00003 1.91350 A10 1.91361 -0.00001 0.00000 -0.00004 -0.00004 1.91357 A11 1.91351 -0.00001 0.00000 -0.00002 -0.00002 1.91348 A12 1.57721 0.00007 0.00000 0.00030 0.00030 1.57751 A13 1.56438 -0.00007 0.00000 -0.00030 -0.00030 1.56408 A14 1.56438 -0.00007 0.00000 -0.00030 -0.00030 1.56408 D1 1.93829 0.00001 0.00000 0.00005 0.00005 1.93834 D2 -1.93809 -0.00001 0.00000 -0.00010 -0.00010 -1.93819 D3 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00007 D4 -1.93822 -0.00001 0.00000 -0.00005 -0.00005 -1.93828 D5 1.93799 0.00001 0.00000 0.00011 0.00011 1.93810 D6 -0.00010 0.00000 0.00000 0.00003 0.00003 -0.00007 D7 -1.93822 -0.00001 0.00000 -0.00006 -0.00006 -1.93827 D8 1.93800 0.00001 0.00000 0.00011 0.00011 1.93811 D9 -0.00010 0.00000 0.00000 0.00003 0.00003 -0.00007 D10 1.93829 0.00001 0.00000 0.00005 0.00005 1.93834 D11 -1.93809 -0.00001 0.00000 -0.00010 -0.00010 -1.93819 D12 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00007 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.001128 0.001800 YES RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-1.705441D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.176 -DE/DX = 0.0 ! ! R2 R(1,5) 2.176 -DE/DX = 0.0 ! ! R3 R(1,7) 2.5241 -DE/DX = -0.0001 ! ! R4 R(1,8) 2.524 -DE/DX = -0.0001 ! ! R5 R(2,4) 2.176 -DE/DX = 0.0 ! ! R6 R(2,6) 2.176 -DE/DX = 0.0 ! ! R7 R(2,7) 2.524 -DE/DX = -0.0001 ! ! R8 R(2,8) 2.5241 -DE/DX = -0.0001 ! ! A1 A(3,1,5) 123.0421 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.6371 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.6412 -DE/DX = 0.0 ! ! A4 A(5,1,7) 109.6354 -DE/DX = 0.0 ! ! A5 A(5,1,8) 109.6417 -DE/DX = 0.0 ! ! A6 A(7,1,8) 90.3676 -DE/DX = 0.0001 ! ! A7 A(4,2,6) 123.042 -DE/DX = 0.0 ! ! A8 A(4,2,7) 109.6412 -DE/DX = 0.0 ! ! A9 A(4,2,8) 109.6367 -DE/DX = 0.0 ! ! A10 A(6,2,7) 109.6417 -DE/DX = 0.0 ! ! A11 A(6,2,8) 109.6359 -DE/DX = 0.0 ! ! A12 A(7,2,8) 90.3677 -DE/DX = 0.0001 ! ! A13 A(1,7,2) 89.6324 -DE/DX = -0.0001 ! ! A14 A(1,8,2) 89.6324 -DE/DX = -0.0001 ! ! D1 D(3,1,7,2) 111.0558 -DE/DX = 0.0 ! ! D2 D(5,1,7,2) -111.0445 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) 0.0058 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) -111.052 -DE/DX = 0.0 ! ! D5 D(5,1,8,2) 111.0386 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) -0.0058 -DE/DX = 0.0 ! ! D7 D(4,2,7,1) -111.0516 -DE/DX = 0.0 ! ! D8 D(6,2,7,1) 111.0392 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) -0.0058 -DE/DX = 0.0 ! ! D10 D(4,2,8,1) 111.0557 -DE/DX = 0.0 ! ! D11 D(6,2,8,1) -111.0445 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) 0.0058 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.779018 0.000022 0.000082 2 13 0 -1.779017 0.000021 -0.000081 3 17 0 2.816786 -1.912620 -0.000061 4 17 0 -2.816774 -1.912627 -0.000045 5 17 0 2.816480 1.912830 0.000000 6 17 0 -2.816492 1.912821 0.000104 7 35 0 -0.000016 -0.000051 -1.790469 8 35 0 0.000016 -0.000161 1.790470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.558035 0.000000 3 Cl 2.176043 4.977911 0.000000 4 Cl 4.977904 2.176043 5.633560 0.000000 5 Cl 2.176043 4.977693 3.825450 6.809381 0.000000 6 Cl 4.977701 2.176042 6.809392 3.825448 5.632972 7 Br 2.524091 2.523952 3.846798 3.846777 3.846757 8 Br 2.523953 2.524090 3.846777 3.846788 3.846789 6 7 8 6 Cl 0.000000 7 Br 3.846787 0.000000 8 Br 3.846768 3.580939 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.779018 0.000022 0.000082 2 13 0 -1.779017 0.000021 -0.000081 3 17 0 2.816786 -1.912620 -0.000061 4 17 0 -2.816774 -1.912627 -0.000045 5 17 0 2.816480 1.912830 0.000000 6 17 0 -2.816492 1.912821 0.000104 7 35 0 -0.000016 -0.000051 -1.790469 8 35 0 0.000016 -0.000161 1.790470 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4965766 0.2828928 0.2819857 ********************************************************************** 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 -- -482.86032-482.86010-101.55125-101.55125-101.55124 Alpha occ. eigenvalues -- -101.55124 -61.84042 -61.83709 -56.38169 -56.38155 Alpha occ. eigenvalues -- -56.38101 -56.38079 -56.37945 -56.37915 -56.21048 Alpha occ. eigenvalues -- -56.21046 -9.48501 -9.48500 -9.48498 -9.48497 Alpha occ. eigenvalues -- -8.61498 -8.61311 -7.24599 -7.24599 -7.24598 Alpha occ. eigenvalues -- -7.24598 -7.23879 -7.23878 -7.23876 -7.23876 Alpha occ. eigenvalues -- -7.23860 -7.23858 -7.23858 -7.23857 -6.57525 Alpha occ. eigenvalues -- -6.57524 -6.57355 -6.57353 -6.56690 -6.56687 Alpha occ. eigenvalues -- -4.30176 -4.30175 -2.85472 -2.85472 -2.85455 Alpha occ. eigenvalues -- -2.85454 -2.85362 -2.85361 -2.69359 -2.69347 Alpha occ. eigenvalues -- -2.69335 -2.69335 -2.68798 -2.68789 -2.68675 Alpha occ. eigenvalues -- -2.68669 -2.68538 -2.68534 -0.87126 -0.85489 Alpha occ. eigenvalues -- -0.84599 -0.84515 -0.84505 -0.84269 -0.51300 Alpha occ. eigenvalues -- -0.49903 -0.44378 -0.43412 -0.42711 -0.41233 Alpha occ. eigenvalues -- -0.41155 -0.39191 -0.37779 -0.37582 -0.36344 Alpha occ. eigenvalues -- -0.36085 -0.35845 -0.35420 -0.35357 -0.34982 Alpha occ. eigenvalues -- -0.34801 -0.34579 Alpha virt. eigenvalues -- -0.11614 -0.10852 -0.06624 -0.01883 -0.00859 Alpha virt. eigenvalues -- -0.00640 0.01037 0.02061 0.07425 0.11303 Alpha virt. eigenvalues -- 0.12004 0.13223 0.15006 0.15609 0.17585 Alpha virt. eigenvalues -- 0.21138 0.37569 0.39348 0.40609 0.41008 Alpha virt. eigenvalues -- 0.42551 0.43013 0.43197 0.45719 0.49948 Alpha virt. eigenvalues -- 0.50209 0.52763 0.53039 0.53421 0.56380 Alpha virt. eigenvalues -- 0.58116 0.60391 0.60441 0.61996 0.62770 Alpha virt. eigenvalues -- 0.64415 0.66517 0.68357 0.80471 0.86589 Alpha virt. eigenvalues -- 6.76536 6.99679 42.31400 44.95227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.431222 -0.047785 0.299005 -0.003655 0.299002 -0.003656 2 Al -0.047785 11.431222 -0.003655 0.299005 -0.003656 0.299002 3 Cl 0.299005 -0.003655 17.038936 0.000036 -0.021432 -0.000002 4 Cl -0.003655 0.299005 0.000036 17.038937 -0.000002 -0.021432 5 Cl 0.299002 -0.003656 -0.021432 -0.000002 17.038941 0.000036 6 Cl -0.003656 0.299002 -0.000002 -0.021432 0.000036 17.038940 7 Br 0.144788 0.144802 -0.022570 -0.022573 -0.022572 -0.022573 8 Br 0.144802 0.144787 -0.022573 -0.022570 -0.022573 -0.022572 7 8 1 Al 0.144788 0.144802 2 Al 0.144802 0.144787 3 Cl -0.022570 -0.022573 4 Cl -0.022573 -0.022570 5 Cl -0.022572 -0.022573 6 Cl -0.022573 -0.022572 7 Br 35.055442 -0.053954 8 Br -0.053954 35.055441 Mulliken atomic charges: 1 1 Al 0.736278 2 Al 0.736277 3 Cl -0.267744 4 Cl -0.267745 5 Cl -0.267744 6 Cl -0.267743 7 Br -0.200790 8 Br -0.200790 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 0.736278 2 Al 0.736277 3 Cl -0.267744 4 Cl -0.267745 5 Cl -0.267744 6 Cl -0.267743 7 Br -0.200790 8 Br -0.200790 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4187.0714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -129.5150 YY= -129.6229 ZZ= -113.3774 XY= 0.0000 XZ= 0.0015 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3432 YY= -5.4511 ZZ= 10.7944 XY= 0.0000 XZ= 0.0015 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -0.0096 ZZZ= 0.0026 XYY= 0.0033 XXY= 0.0015 XXZ= -0.0027 XZZ= -0.0002 YZZ= -0.0017 YYZ= -0.0013 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3286.2925 YYYY= -1317.3059 ZZZZ= -847.2904 XXXY= -0.1192 XXXZ= 0.0090 YYYX= 0.0527 YYYZ= 0.2454 ZZZX= 0.0005 ZZZY= -0.2069 XXYY= -833.9006 XXZZ= -635.8488 YYZZ= -361.0292 XXYZ= 0.5257 YYXZ= -0.0010 ZZXY= 0.0000 N-N= 1.730657466778D+03 E-N=-2.126719264061D+04 KE= 7.442018115266D+03 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G|Al2Br2Cl4|PCUSER|14-Mar-2011|0||# opt b 3lyp/6-31g geom=connectivity||Al2Cl4Br2 bridge freq||0,1|Al,1.779018,0 .000022,0.000082|Al,-1.779017,0.000021,-0.000081|Cl,2.816786,-1.91262, -0.000061|Cl,-2.816774,-1.912627,-0.000045|Cl,2.81648,1.91283,0.000000 0942|Cl,-2.816492,1.912821,0.000104|Br,-0.000016,-0.000051,-1.790469|B r,0.000016,-0.000161,1.79047||Version=IA32W-G03RevE.01|State=1-A|HF=-7 469.1311489|RMSD=8.507e-009|RMSF=5.458e-005|Thermal=0.|Dipole=-0.00000 33,-0.0001013,0.0000003|PG=C01 [X(Al2Br2Cl4)]||@ Mondays are the potholes in the road of life. -- Tom Wilson Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 14 15:07:44 2011.