Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4404. 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 14-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\ Br bridge\bridging_br_opt.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt freq b3lyp/LanL2DZ pop=(nbo,full) geom=connectivity --------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; --------------- bridging_br_opt --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.517 0. 0. Br 0. 1.82393 0. Br 0. -1.82393 0. Al 1.517 0. 0. Cl 2.76125 0. 1.82647 Cl 2.76125 0. -1.82647 Cl -2.76125 0. 1.82647 Cl -2.76125 0. -1.82647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3723 estimate D2E/DX2 ! ! R2 R(1,3) 2.3723 estimate D2E/DX2 ! ! R3 R(1,7) 2.21 estimate D2E/DX2 ! ! R4 R(1,8) 2.21 estimate D2E/DX2 ! ! R5 R(2,4) 2.3723 estimate D2E/DX2 ! ! R6 R(3,4) 2.3723 estimate D2E/DX2 ! ! R7 R(4,5) 2.21 estimate D2E/DX2 ! ! R8 R(4,6) 2.21 estimate D2E/DX2 ! ! A1 A(2,1,3) 100.498 estimate D2E/DX2 ! ! A2 A(2,1,7) 111.1012 estimate D2E/DX2 ! ! A3 A(2,1,8) 111.1012 estimate D2E/DX2 ! ! A4 A(3,1,7) 111.1012 estimate D2E/DX2 ! ! A5 A(3,1,8) 111.1012 estimate D2E/DX2 ! ! A6 A(7,1,8) 111.4718 estimate D2E/DX2 ! ! A7 A(1,2,4) 79.502 estimate D2E/DX2 ! ! A8 A(1,3,4) 79.502 estimate D2E/DX2 ! ! A9 A(2,4,3) 100.498 estimate D2E/DX2 ! ! A10 A(2,4,5) 111.1012 estimate D2E/DX2 ! ! A11 A(2,4,6) 111.1012 estimate D2E/DX2 ! ! A12 A(3,4,5) 111.1012 estimate D2E/DX2 ! ! A13 A(3,4,6) 111.1012 estimate D2E/DX2 ! ! A14 A(5,4,6) 111.4718 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0 estimate D2E/DX2 ! ! D2 D(7,1,2,4) 117.6435 estimate D2E/DX2 ! ! D3 D(8,1,2,4) -117.6435 estimate D2E/DX2 ! ! D4 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D5 D(7,1,3,4) -117.6435 estimate D2E/DX2 ! ! D6 D(8,1,3,4) 117.6435 estimate D2E/DX2 ! ! D7 D(1,2,4,3) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,4,5) -117.6435 estimate D2E/DX2 ! ! D9 D(1,2,4,6) 117.6435 estimate D2E/DX2 ! ! D10 D(1,3,4,2) 0.0 estimate D2E/DX2 ! ! D11 D(1,3,4,5) 117.6435 estimate D2E/DX2 ! ! D12 D(1,3,4,6) -117.6435 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 -1.516998 0.000000 0.000000 2 35 0 0.000000 1.823928 0.000000 3 35 0 0.000000 -1.823928 0.000000 4 13 0 1.516998 0.000000 0.000000 5 17 0 2.761254 0.000000 1.826469 6 17 0 2.761254 0.000000 -1.826469 7 17 0 -2.761254 0.000000 1.826469 8 17 0 -2.761254 0.000000 -1.826469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.372340 0.000000 3 Br 2.372340 3.647857 0.000000 4 Al 3.033997 2.372340 2.372340 0.000000 5 Cl 4.651821 3.779845 3.779845 2.210014 0.000000 6 Cl 4.651821 3.779845 3.779845 2.210014 3.652939 7 Cl 2.210014 3.779845 3.779845 4.651821 5.522509 8 Cl 2.210014 3.779845 3.779845 4.651821 6.621334 6 7 8 6 Cl 0.000000 7 Cl 6.621334 0.000000 8 Cl 5.522509 3.652939 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 13 0 -1.516998 0.000000 0.000000 2 35 0 0.000000 1.823928 0.000000 3 35 0 0.000000 -1.823928 0.000000 4 13 0 1.516998 0.000000 0.000000 5 17 0 2.761254 0.000000 1.826469 6 17 0 2.761254 0.000000 -1.826469 7 17 0 -2.761254 0.000000 1.826469 8 17 0 -2.761254 0.000000 -1.826469 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5096084 0.3049428 0.2945536 Standard basis: LANL2DZ (5D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 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 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 8 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 6 symmetry adapted basis functions of B1G symmetry. There are 8 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 10 symmetry adapted basis functions of B1U symmetry. There are 8 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 143.3832677328 Hartrees. Warning! Br atom 2 may be hypervalent but has no d functions. Warning! Br atom 3 may be hypervalent but has no d functions. 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= 1121. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.61D-02 NBF= 14 6 8 4 2 10 8 12 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 14 6 8 4 2 10 8 12 ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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. Initial guess orbital symmetries: Occupied (AG) (B3U) (B1U) (B2G) (AG) (B2U) (AG) (B3U) (B1G) (AG) (B1U) (B2G) (B3U) (B2U) (B3G) (B1U) (AG) (B2U) (B3U) (AU) (B1G) (B2G) (B3G) (B1U) Virtual (AG) (B3U) (B2U) (B1U) (AG) (B3U) (B2G) (B1G) (B1G) (B3U) (B1U) (AG) (B2U) (B2G) (AG) (B3G) (B3U) (B2U) (B1U) (B1G) (AU) (AG) (B3U) (B3G) (B2G) (B1U) (B2G) (AG) (B1U) (B2U) (B3U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (B3U) (B2U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=3089412. 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) = -90.4266521360 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 3.7348 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B2U) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (B1G) (B1U) (B2U) (AG) (B3U) (B3G) (B2G) (B1U) (B2U) (AG) (B3U) (B1G) (AU) (B3G) (B2G) (B1U) Virtual (AG) (B3U) (B2U) (B1U) (AG) (B2G) (B3U) (B1G) (B1G) (B1U) (B3U) (B2U) (AG) (B2G) (AG) (B3G) (B3U) (B2U) (B1U) (B1G) (AU) (AG) (B3U) (B3G) (B2G) (B1U) (B2G) (AG) (B1U) (B2U) (B3U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (B3U) (B2U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -0.91894 -0.89045 -0.83926 -0.83547 -0.82663 Alpha occ. eigenvalues -- -0.82630 -0.54140 -0.53043 -0.48056 -0.44920 Alpha occ. eigenvalues -- -0.43749 -0.43609 -0.41270 -0.41167 -0.40297 Alpha occ. eigenvalues -- -0.38128 -0.36020 -0.35723 -0.35624 -0.35101 Alpha occ. eigenvalues -- -0.34649 -0.34380 -0.33985 -0.33919 Alpha virt. eigenvalues -- -0.11060 -0.10221 -0.04254 -0.02335 -0.01682 Alpha virt. eigenvalues -- 0.01198 0.01604 0.01774 0.12019 0.15261 Alpha virt. eigenvalues -- 0.15717 0.16155 0.16899 0.19113 0.37145 Alpha virt. eigenvalues -- 0.41106 0.48905 0.49847 0.53787 0.58938 Alpha virt. eigenvalues -- 0.65748 0.67801 0.67968 0.69602 0.70976 Alpha virt. eigenvalues -- 0.71991 0.75231 0.76722 0.76968 0.77268 Alpha virt. eigenvalues -- 0.77825 0.81958 4.01659 6.66523 6.85920 Alpha virt. eigenvalues -- 7.63301 8.12563 9.87429 18.66830 19.68267 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (B2U)--O (B3U)--O (AG)--O (B1U)--O Eigenvalues -- -0.91894 -0.89045 -0.83926 -0.83547 -0.82663 1 1 Al 1S 0.09417 0.00000 -0.08477 0.06091 0.00000 2 2S 0.00623 0.00000 -0.03276 0.00343 0.00000 3 3PX 0.05446 0.00000 0.03222 -0.04844 0.00000 4 3PY 0.00000 0.04770 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.06400 6 4PX -0.01342 0.00000 -0.02359 0.01484 0.00000 7 4PY 0.00000 -0.01000 0.00000 0.00000 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00718 9 2 Br 1S 0.18036 0.19888 0.00000 -0.04151 0.00000 10 2S 0.47423 0.53226 0.00000 -0.11691 0.00000 11 3PX 0.00000 0.00000 0.01649 0.00000 0.00000 12 3PY -0.08100 -0.06987 0.00000 0.01045 0.00000 13 3PZ 0.00000 0.00000 0.00000 0.00000 0.00773 14 4PX 0.00000 0.00000 -0.00199 0.00000 0.00000 15 4PY -0.05147 -0.05050 0.00000 0.00748 0.00000 16 4PZ 0.00000 0.00000 0.00000 0.00000 0.00117 17 3 Br 1S 0.18036 -0.19888 0.00000 -0.04151 0.00000 18 2S 0.47423 -0.53226 0.00000 -0.11691 0.00000 19 3PX 0.00000 0.00000 0.01649 0.00000 0.00000 20 3PY 0.08100 -0.06987 0.00000 -0.01045 0.00000 21 3PZ 0.00000 0.00000 0.00000 0.00000 0.00773 22 4PX 0.00000 0.00000 -0.00199 0.00000 0.00000 23 4PY 0.05147 -0.05050 0.00000 -0.00748 0.00000 24 4PZ 0.00000 0.00000 0.00000 0.00000 0.00117 25 4 Al 1S 0.09417 0.00000 0.08477 0.06091 0.00000 26 2S 0.00623 0.00000 0.03276 0.00343 0.00000 27 3PX -0.05446 0.00000 0.03222 0.04844 0.00000 28 3PY 0.00000 0.04770 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.06400 30 4PX 0.01342 0.00000 -0.02359 -0.01484 0.00000 31 4PY 0.00000 -0.01000 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00718 33 5 Cl 1S 0.04152 0.00000 0.28388 0.28279 0.29385 34 2S 0.02500 0.00000 0.19653 0.19848 0.20665 35 3PX -0.00745 0.00000 -0.02542 -0.02367 -0.02491 36 3PY 0.00000 0.00214 0.00000 0.00000 0.00000 37 3PZ -0.00774 0.00000 -0.03544 -0.03400 -0.02954 38 4PX -0.00620 0.00000 -0.01814 -0.01885 -0.01953 39 4PY 0.00000 0.00148 0.00000 0.00000 0.00000 40 4PZ -0.00685 0.00000 -0.02576 -0.02585 -0.02354 41 6 Cl 1S 0.04152 0.00000 0.28388 0.28279 -0.29385 42 2S 0.02500 0.00000 0.19653 0.19848 -0.20665 43 3PX -0.00745 0.00000 -0.02542 -0.02367 0.02491 44 3PY 0.00000 0.00214 0.00000 0.00000 0.00000 45 3PZ 0.00774 0.00000 0.03544 0.03400 -0.02954 46 4PX -0.00620 0.00000 -0.01814 -0.01885 0.01953 47 4PY 0.00000 0.00148 0.00000 0.00000 0.00000 48 4PZ 0.00685 0.00000 0.02576 0.02585 -0.02354 49 7 Cl 1S 0.04152 0.00000 -0.28388 0.28279 0.29385 50 2S 0.02500 0.00000 -0.19653 0.19848 0.20665 51 3PX 0.00745 0.00000 -0.02542 0.02367 0.02491 52 3PY 0.00000 0.00214 0.00000 0.00000 0.00000 53 3PZ -0.00774 0.00000 0.03544 -0.03400 -0.02954 54 4PX 0.00620 0.00000 -0.01814 0.01885 0.01953 55 4PY 0.00000 0.00148 0.00000 0.00000 0.00000 56 4PZ -0.00685 0.00000 0.02576 -0.02585 -0.02354 57 8 Cl 1S 0.04152 0.00000 -0.28388 0.28279 -0.29385 58 2S 0.02500 0.00000 -0.19653 0.19848 -0.20665 59 3PX 0.00745 0.00000 -0.02542 0.02367 -0.02491 60 3PY 0.00000 0.00214 0.00000 0.00000 0.00000 61 3PZ 0.00774 0.00000 -0.03544 0.03400 -0.02954 62 4PX 0.00620 0.00000 -0.01814 0.01885 -0.01953 63 4PY 0.00000 0.00148 0.00000 0.00000 0.00000 64 4PZ 0.00685 0.00000 -0.02576 0.02585 -0.02354 6 7 8 9 10 (B2G)--O (AG)--O (B3U)--O (B1G)--O (B1U)--O Eigenvalues -- -0.82630 -0.54140 -0.53043 -0.48056 -0.44920 1 1 Al 1S 0.00000 -0.19820 -0.25340 0.00000 0.00000 2 2S 0.00000 -0.07623 -0.23761 0.00000 0.00000 3 3PX 0.00000 -0.13231 -0.06036 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 -0.20551 0.00000 5 3PZ -0.06288 0.00000 0.00000 0.00000 0.19128 6 4PX 0.00000 -0.02029 -0.09247 0.00000 0.00000 7 4PY 0.00000 0.00000 0.00000 0.00718 0.00000 8 4PZ 0.01526 0.00000 0.00000 0.00000 0.05018 9 2 Br 1S 0.00000 0.09136 0.00000 0.00000 0.00000 10 2S 0.00000 0.29812 0.00000 0.00000 0.00000 11 3PX 0.00000 0.00000 0.27214 0.35397 0.00000 12 3PY 0.00000 0.25710 0.00000 0.00000 0.00000 13 3PZ 0.00000 0.00000 0.00000 0.00000 0.30291 14 4PX 0.00000 0.00000 0.15684 0.27144 0.00000 15 4PY 0.00000 0.19179 0.00000 0.00000 0.00000 16 4PZ 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00001 58 2S 0.00000 0.00000 0.00000 0.00001 0.00012 59 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00019 62 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 63 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4PZ 0.00000 0.00000 0.00000 -0.00019 -0.00270 51 52 53 54 55 51 3PX 0.49671 52 3PY 0.00000 0.53523 53 3PZ 0.00000 0.00000 0.47023 54 4PX 0.31710 0.00000 0.00000 0.50299 55 4PY 0.00000 0.36093 0.00000 0.00000 0.60011 56 4PZ 0.00000 0.00000 0.29412 0.00000 0.00000 57 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00000 -0.00019 0.00000 0.00000 59 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PY 0.00000 0.00000 0.00000 0.00000 -0.00003 61 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PX 0.00000 0.00000 0.00000 0.00021 0.00000 63 4PY 0.00000 -0.00003 0.00000 0.00000 -0.00098 64 4PZ 0.00000 0.00000 -0.00089 0.00000 0.00000 56 57 58 59 60 56 4PZ 0.45711 57 8 Cl 1S -0.00019 0.73094 58 2S -0.00270 0.45538 0.40701 59 3PX 0.00000 0.00000 0.00000 0.49671 60 3PY 0.00000 0.00000 0.00000 0.00000 0.53523 61 3PZ -0.00089 0.00000 0.00000 0.00000 0.00000 62 4PX 0.00000 0.00000 0.00000 0.31710 0.00000 63 4PY 0.00000 0.00000 0.00000 0.00000 0.36093 64 4PZ -0.01143 0.00000 0.00000 0.00000 0.00000 61 62 63 64 61 3PZ 0.47023 62 4PX 0.00000 0.50299 63 4PY 0.00000 0.00000 0.60011 64 4PZ 0.29412 0.00000 0.00000 0.45711 Gross orbital populations: 1 1 1 Al 1S 0.62151 2 2S 0.27536 3 3PX 0.41329 4 3PY 0.34059 5 3PZ 0.44783 6 4PX 0.03440 7 4PY 0.07633 8 4PZ 0.05590 9 2 Br 1S 0.48991 10 2S 1.50674 11 3PX 0.90853 12 3PY 0.87906 13 3PZ 1.02722 14 4PX 0.68346 15 4PY 0.72062 16 4PZ 0.89374 17 3 Br 1S 0.48991 18 2S 1.50674 19 3PX 0.90853 20 3PY 0.87906 21 3PZ 1.02722 22 4PX 0.68346 23 4PY 0.72062 24 4PZ 0.89374 25 4 Al 1S 0.62151 26 2S 0.27536 27 3PX 0.41329 28 3PY 0.34059 29 3PZ 0.44783 30 4PX 0.03440 31 4PY 0.07633 32 4PZ 0.05590 33 5 Cl 1S 1.17449 34 2S 0.81055 35 3PX 0.85026 36 3PY 0.90879 37 3PZ 0.81528 38 4PX 0.89846 39 4PY 1.00000 40 4PZ 0.85493 41 6 Cl 1S 1.17449 42 2S 0.81055 43 3PX 0.85026 44 3PY 0.90879 45 3PZ 0.81528 46 4PX 0.89846 47 4PY 1.00000 48 4PZ 0.85493 49 7 Cl 1S 1.17449 50 2S 0.81055 51 3PX 0.85026 52 3PY 0.90879 53 3PZ 0.81528 54 4PX 0.89846 55 4PY 1.00000 56 4PZ 0.85493 57 8 Cl 1S 1.17449 58 2S 0.81055 59 3PX 0.85026 60 3PY 0.90879 61 3PZ 0.81528 62 4PX 0.89846 63 4PY 1.00000 64 4PZ 0.85493 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 1.549756 0.150574 0.150574 -0.223705 -0.006885 -0.006885 2 Br 0.150574 6.940964 -0.049710 0.150574 -0.020785 -0.020785 3 Br 0.150574 -0.049710 6.940964 0.150574 -0.020785 -0.020785 4 Al -0.223705 0.150574 0.150574 1.549756 0.325890 0.325890 5 Cl -0.006885 -0.020785 -0.020785 0.325890 7.055394 -0.020072 6 Cl -0.006885 -0.020785 -0.020785 0.325890 -0.020072 7.055394 7 Cl 0.325890 -0.020785 -0.020785 -0.006885 0.000007 0.000000 8 Cl 0.325890 -0.020785 -0.020785 -0.006885 0.000000 0.000007 7 8 1 Al 0.325890 0.325890 2 Br -0.020785 -0.020785 3 Br -0.020785 -0.020785 4 Al -0.006885 -0.006885 5 Cl 0.000007 0.000000 6 Cl 0.000000 0.000007 7 Cl 7.055394 -0.020072 8 Cl -0.020072 7.055394 Mulliken charges: 1 1 Al 0.734793 2 Br -0.109263 3 Br -0.109263 4 Al 0.734793 5 Cl -0.312765 6 Cl -0.312765 7 Cl -0.312765 8 Cl -0.312765 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.734793 2 Br -0.109263 3 Br -0.109263 4 Al 0.734793 5 Cl -0.312765 6 Cl -0.312765 7 Cl -0.312765 8 Cl -0.312765 Electronic spatial extent (au): = 1567.0291 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= -127.6987 YY= -98.1413 ZZ= -117.7652 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.1636 YY= 16.3938 ZZ= -3.2301 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= -2949.7131 YYYY= -722.2553 ZZZZ= -1169.9013 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -555.5269 XXZZ= -748.8930 YYZZ= -314.2009 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.433832677328D+02 E-N=-4.651852939741D+02 KE= 3.306494096372D+01 Symmetry AG KE= 5.921795420622D+00 Symmetry B1G KE= 2.885427333262D+00 Symmetry B2G KE= 4.496508832296D+00 Symmetry B3G KE= 3.097191463444D+00 Symmetry AU KE= 1.745186187515D+00 Symmetry B1U KE= 5.751264436693D+00 Symmetry B2U KE= 3.935190041924D+00 Symmetry B3U KE= 5.232377247961D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.918944 0.397677 2 (B2U)--O -0.890450 0.479096 3 (B3U)--O -0.839257 0.506696 4 (AG)--O -0.835471 0.526464 5 (B1U)--O -0.826631 0.549398 6 (B2G)--O -0.826297 0.552265 7 (AG)--O -0.541403 0.518080 8 (B3U)--O -0.530433 0.515594 9 (B1G)--O -0.480565 0.592766 10 (B1U)--O -0.449200 0.597682 11 (B2U)--O -0.437486 0.687963 12 (AG)--O -0.436094 0.700420 13 (B3U)--O -0.412704 0.767629 14 (B3G)--O -0.411674 0.664233 15 (B2G)--O -0.402970 0.799459 16 (B1U)--O -0.381284 0.833293 17 (B2U)--O -0.360204 0.800536 18 (AG)--O -0.357228 0.818258 19 (B3U)--O -0.356236 0.826269 20 (B1G)--O -0.351015 0.849948 21 (AU)--O -0.346486 0.872593 22 (B3G)--O -0.343800 0.884362 23 (B2G)--O -0.339851 0.896530 24 (B1U)--O -0.339188 0.895259 25 (AG)--V -0.110604 0.844960 26 (B3U)--V -0.102210 0.859513 27 (B2U)--V -0.042539 0.639979 28 (B1U)--V -0.023355 0.683796 29 (AG)--V -0.016823 0.732577 30 (B2G)--V 0.011979 0.697734 31 (B3U)--V 0.016041 0.644358 32 (B1G)--V 0.017741 0.822901 33 (B1G)--V 0.120192 0.455860 34 (B1U)--V 0.152606 0.669799 35 (B3U)--V 0.157168 0.646936 36 (B2U)--V 0.161549 0.643090 37 (AG)--V 0.168991 0.644581 38 (B2G)--V 0.191134 0.672507 39 (AG)--V 0.371455 1.084666 40 (B3G)--V 0.411063 1.198810 41 (B3U)--V 0.489046 1.259218 42 (B2U)--V 0.498465 1.212353 43 (B1U)--V 0.537866 1.234458 44 (B1G)--V 0.589377 1.333085 45 (AU)--V 0.657481 1.643606 46 (AG)--V 0.678012 1.607799 47 (B3U)--V 0.679676 1.587974 48 (B3G)--V 0.696017 1.643549 49 (B2G)--V 0.709761 1.644000 50 (B1U)--V 0.719912 1.672490 51 (B2G)--V 0.752310 1.709910 52 (AG)--V 0.767222 1.702438 53 (B1U)--V 0.769678 1.714146 54 (B2U)--V 0.772681 1.703905 55 (B3U)--V 0.778252 1.721990 56 (B1G)--V 0.819585 1.692904 57 (AG)--V 4.016591 1.336594 58 (B1U)--V 6.665229 2.650680 59 (B3U)--V 6.859203 2.257212 60 (AG)--V 7.633009 2.814105 61 (B2G)--V 8.125627 3.004094 62 (B3U)--V 9.874294 2.687613 63 (B2U)--V 18.668302 4.340004 64 (AG)--V 19.682668 4.429068 Total kinetic energy from orbitals= 3.306494096372D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: bridging_br_opt Storage needed: 12574 in NPA, 16648 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Val( 3S) 0.69842 -0.16825 2 Al 1 S Ryd( 4S) 0.00048 5.15575 3 Al 1 px Val( 3p) 0.37202 -0.04281 4 Al 1 px Ryd( 4p) 0.00959 0.28421 5 Al 1 py Val( 3p) 0.36172 -0.07758 6 Al 1 py Ryd( 4p) 0.00981 0.20334 7 Al 1 pz Val( 3p) 0.38197 -0.04689 8 Al 1 pz Ryd( 4p) 0.01027 0.26758 9 Br 2 S Val( 4S) 1.85105 -0.79368 10 Br 2 S Ryd( 5S) 0.00024 18.89983 11 Br 2 px Val( 4p) 1.70980 -0.40181 12 Br 2 px Ryd( 5p) 0.00070 0.60814 13 Br 2 py Val( 4p) 1.73721 -0.42733 14 Br 2 py Ryd( 5p) 0.00024 0.56871 15 Br 2 pz Val( 4p) 1.93100 -0.40204 16 Br 2 pz Ryd( 5p) 0.00031 0.50743 17 Br 3 S Val( 4S) 1.85105 -0.79368 18 Br 3 S Ryd( 5S) 0.00024 18.89983 19 Br 3 px Val( 4p) 1.70980 -0.40181 20 Br 3 px Ryd( 5p) 0.00070 0.60814 21 Br 3 py Val( 4p) 1.73721 -0.42733 22 Br 3 py Ryd( 5p) 0.00024 0.56871 23 Br 3 pz Val( 4p) 1.93100 -0.40204 24 Br 3 pz Ryd( 5p) 0.00031 0.50743 25 Al 4 S Val( 3S) 0.69842 -0.16825 26 Al 4 S Ryd( 4S) 0.00048 5.15575 27 Al 4 px Val( 3p) 0.37202 -0.04281 28 Al 4 px Ryd( 4p) 0.00959 0.28421 29 Al 4 py Val( 3p) 0.36172 -0.07758 30 Al 4 py Ryd( 4p) 0.00981 0.20334 31 Al 4 pz Val( 3p) 0.38197 -0.04689 32 Al 4 pz Ryd( 4p) 0.01027 0.26758 33 Cl 5 S Val( 3S) 1.89988 -0.75985 34 Cl 5 S Ryd( 4S) 0.00017 7.44334 35 Cl 5 px Val( 3p) 1.84029 -0.34126 36 Cl 5 px Ryd( 4p) 0.00029 1.03728 37 Cl 5 py Val( 3p) 1.93024 -0.34019 38 Cl 5 py Ryd( 4p) 0.00011 0.73094 39 Cl 5 pz Val( 3p) 1.79134 -0.35009 40 Cl 5 pz Ryd( 4p) 0.00026 0.88997 41 Cl 6 S Val( 3S) 1.89988 -0.75985 42 Cl 6 S Ryd( 4S) 0.00017 7.44334 43 Cl 6 px Val( 3p) 1.84029 -0.34126 44 Cl 6 px Ryd( 4p) 0.00029 1.03728 45 Cl 6 py Val( 3p) 1.93024 -0.34019 46 Cl 6 py Ryd( 4p) 0.00011 0.73094 47 Cl 6 pz Val( 3p) 1.79134 -0.35009 48 Cl 6 pz Ryd( 4p) 0.00026 0.88997 49 Cl 7 S Val( 3S) 1.89988 -0.75985 50 Cl 7 S Ryd( 4S) 0.00017 7.44334 51 Cl 7 px Val( 3p) 1.84029 -0.34126 52 Cl 7 px Ryd( 4p) 0.00029 1.03728 53 Cl 7 py Val( 3p) 1.93024 -0.34019 54 Cl 7 py Ryd( 4p) 0.00011 0.73094 55 Cl 7 pz Val( 3p) 1.79134 -0.35009 56 Cl 7 pz Ryd( 4p) 0.00026 0.88997 57 Cl 8 S Val( 3S) 1.89988 -0.75985 58 Cl 8 S Ryd( 4S) 0.00017 7.44334 59 Cl 8 px Val( 3p) 1.84029 -0.34126 60 Cl 8 px Ryd( 4p) 0.00029 1.03728 61 Cl 8 py Val( 3p) 1.93024 -0.34019 62 Cl 8 py Ryd( 4p) 0.00011 0.73094 63 Cl 8 pz Val( 3p) 1.79134 -0.35009 64 Cl 8 pz Ryd( 4p) 0.00026 0.88997 [116 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.15573 10.00000 1.81413 0.03014 11.84427 Br 2 -0.23056 28.00000 7.22907 0.00149 35.23056 Br 3 -0.23056 28.00000 7.22907 0.00149 35.23056 Al 4 1.15573 10.00000 1.81413 0.03014 11.84427 Cl 5 -0.46259 10.00000 7.46176 0.00083 17.46259 Cl 6 -0.46259 10.00000 7.46176 0.00083 17.46259 Cl 7 -0.46259 10.00000 7.46176 0.00083 17.46259 Cl 8 -0.46259 10.00000 7.46176 0.00083 17.46259 ======================================================================= * Total * 0.00000 116.00000 47.93341 0.06659 164.00000 Natural Population -------------------------------------------------------- Effective Core 116.00000 Valence 47.93341 ( 99.8613% of 48) Natural Minimal Basis 163.93341 ( 99.9594% of 164) Natural Rydberg Basis 0.06659 ( 0.0406% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.70)3p( 1.12)4p( 0.03) Br 2 [core]4S( 1.85)4p( 5.38) Br 3 [core]4S( 1.85)4p( 5.38) Al 4 [core]3S( 0.70)3p( 1.12)4p( 0.03) Cl 5 [core]3S( 1.90)3p( 5.56) Cl 6 [core]3S( 1.90)3p( 5.56) Cl 7 [core]3S( 1.90)3p( 5.56) Cl 8 [core]3S( 1.90)3p( 5.56) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 162.87381 1.12619 0 8 0 16 0 8 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 116.00000 Valence Lewis 46.87381 ( 97.654% of 48) ================== ============================ Total Lewis 162.87381 ( 99.313% of 164) ----------------------------------------------------- Valence non-Lewis 1.04921 ( 0.640% of 164) Rydberg non-Lewis 0.07698 ( 0.047% of 164) ================== ============================ Total non-Lewis 1.12619 ( 0.687% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95234) BD ( 1)Al 1 -Br 2 ( 16.11%) 0.4014*Al 1 s( 22.17%)p 3.51( 77.83%) -0.4708 0.0063 -0.5270 -0.0231 -0.7039 -0.0668 0.0000 0.0000 ( 83.89%) 0.9159*Br 2 s( 17.14%)p 4.83( 82.86%) -0.4140 -0.0040 0.7071 0.0083 0.5732 -0.0018 0.0000 0.0000 2. (1.95234) BD ( 1)Al 1 -Br 3 ( 16.11%) 0.4014*Al 1 s( 22.17%)p 3.51( 77.83%) -0.4708 0.0063 -0.5270 -0.0231 0.7039 0.0668 0.0000 0.0000 ( 83.89%) 0.9159*Br 3 s( 17.14%)p 4.83( 82.86%) -0.4140 -0.0040 0.7071 0.0083 -0.5732 0.0018 0.0000 0.0000 3. (1.97168) BD ( 1)Al 1 -Cl 7 ( 18.89%) 0.4346*Al 1 s( 27.80%)p 2.60( 72.20%) 0.5272 0.0030 -0.4689 -0.0458 0.0000 0.0000 0.7055 0.0478 ( 81.11%) 0.9006*Cl 7 s( 22.58%)p 3.43( 77.42%) 0.4752 0.0009 0.5414 0.0057 0.0000 0.0000 -0.6935 -0.0069 4. (1.97168) BD ( 1)Al 1 -Cl 8 ( 18.89%) 0.4346*Al 1 s( 27.80%)p 2.60( 72.20%) 0.5272 0.0030 -0.4689 -0.0458 0.0000 0.0000 -0.7055 -0.0478 ( 81.11%) 0.9006*Cl 8 s( 22.58%)p 3.43( 77.42%) 0.4752 0.0009 0.5414 0.0057 0.0000 0.0000 0.6935 0.0069 5. (1.95234) BD ( 1)Br 2 -Al 4 ( 83.89%) 0.9159*Br 2 s( 17.14%)p 4.83( 82.86%) 0.4140 0.0040 0.7071 0.0083 -0.5732 0.0018 0.0000 0.0000 ( 16.11%) 0.4014*Al 4 s( 22.17%)p 3.51( 77.83%) 0.4708 -0.0063 -0.5270 -0.0231 0.7039 0.0668 0.0000 0.0000 6. (1.95234) BD ( 1)Br 3 -Al 4 ( 83.89%) 0.9159*Br 3 s( 17.14%)p 4.83( 82.86%) 0.4140 0.0040 0.7071 0.0083 0.5732 -0.0018 0.0000 0.0000 ( 16.11%) 0.4014*Al 4 s( 22.17%)p 3.51( 77.83%) 0.4708 -0.0063 -0.5270 -0.0231 -0.7039 -0.0668 0.0000 0.0000 7. (1.97168) BD ( 1)Al 4 -Cl 5 ( 18.89%) 0.4346*Al 4 s( 27.80%)p 2.60( 72.20%) 0.5272 0.0030 0.4689 0.0458 0.0000 0.0000 0.7055 0.0478 ( 81.11%) 0.9006*Cl 5 s( 22.58%)p 3.43( 77.42%) 0.4752 0.0009 -0.5414 -0.0057 0.0000 0.0000 -0.6935 -0.0069 8. (1.97168) BD ( 1)Al 4 -Cl 6 ( 18.89%) 0.4346*Al 4 s( 27.80%)p 2.60( 72.20%) 0.5272 0.0030 0.4689 0.0458 0.0000 0.0000 -0.7055 -0.0478 ( 81.11%) 0.9006*Cl 6 s( 22.58%)p 3.43( 77.42%) 0.4752 0.0009 -0.5414 -0.0057 0.0000 0.0000 0.6935 0.0069 9. (1.97206) LP ( 1)Br 2 s( 65.72%)p 0.52( 34.28%) 0.8107 -0.0021 0.0000 0.0000 0.5854 -0.0069 0.0000 0.0000 10. (1.93101) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0023 11. (1.97206) LP ( 1)Br 3 s( 65.72%)p 0.52( 34.28%) 0.8107 -0.0021 0.0000 0.0000 -0.5854 0.0069 0.0000 0.0000 12. (1.93101) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0023 13. (1.98288) LP ( 1)Cl 5 s( 75.90%)p 0.32( 24.10%) 0.8712 -0.0010 0.1793 0.0012 0.0000 0.0000 0.4570 -0.0002 14. (1.93026) LP ( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0039 0.0000 0.0000 15. (1.92975) LP ( 3)Cl 5 s( 1.52%)p65.00( 98.48%) 0.1231 0.0001 0.8214 -0.0015 0.0000 0.0000 -0.5569 0.0013 16. (1.98288) LP ( 1)Cl 6 s( 75.90%)p 0.32( 24.10%) 0.8712 -0.0010 0.1793 0.0012 0.0000 0.0000 -0.4570 0.0002 17. (1.93026) LP ( 2)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0039 0.0000 0.0000 18. (1.92975) LP ( 3)Cl 6 s( 1.52%)p65.00( 98.48%) 0.1231 0.0001 0.8214 -0.0015 0.0000 0.0000 0.5569 -0.0013 19. (1.98288) LP ( 1)Cl 7 s( 75.90%)p 0.32( 24.10%) 0.8712 -0.0010 -0.1793 -0.0012 0.0000 0.0000 0.4570 -0.0002 20. (1.93026) LP ( 2)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0039 0.0000 0.0000 21. (1.92975) LP ( 3)Cl 7 s( 1.52%)p65.00( 98.48%) 0.1231 0.0001 -0.8214 0.0015 0.0000 0.0000 -0.5569 0.0013 22. (1.98288) LP ( 1)Cl 8 s( 75.90%)p 0.32( 24.10%) 0.8712 -0.0010 -0.1793 -0.0012 0.0000 0.0000 -0.4570 0.0002 23. (1.93026) LP ( 2)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0039 0.0000 0.0000 24. (1.92975) LP ( 3)Cl 8 s( 1.52%)p65.00( 98.48%) 0.1231 0.0001 -0.8214 0.0015 0.0000 0.0000 0.5569 -0.0013 25. (0.01294) RY*( 1)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0945 0.9955 0.0000 0.0000 26. (0.01130) RY*( 2)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0676 0.9977 27. (0.01117) RY*( 3)Al 1 s( 0.39%)p99.99( 99.61%) -0.0264 0.0567 0.0679 -0.9957 0.0000 0.0000 0.0000 0.0000 28. (0.00051) RY*( 4)Al 1 s( 99.67%)p 0.00( 0.33%) 0.0043 0.9983 0.0055 0.0571 0.0000 0.0000 0.0000 0.0000 29. (0.00055) RY*( 1)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0117 0.9999 0.0000 0.0000 0.0000 0.0000 30. (0.00030) RY*( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0023 1.0000 31. (0.00028) RY*( 3)Br 2 s( 69.56%)p 0.44( 30.44%) -0.0036 0.8340 0.0000 0.0000 0.0015 -0.5517 0.0000 0.0000 32. (0.00006) RY*( 4)Br 2 s( 30.43%)p 2.29( 69.57%) 33. (0.00055) RY*( 1)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0117 0.9999 0.0000 0.0000 0.0000 0.0000 34. (0.00030) RY*( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0023 1.0000 35. (0.00028) RY*( 3)Br 3 s( 69.56%)p 0.44( 30.44%) -0.0036 0.8340 0.0000 0.0000 -0.0015 0.5517 0.0000 0.0000 36. (0.00006) RY*( 4)Br 3 s( 30.43%)p 2.29( 69.57%) 37. (0.01294) RY*( 1)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0945 0.9955 0.0000 0.0000 38. (0.01130) RY*( 2)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0676 0.9977 39. (0.01117) RY*( 3)Al 4 s( 0.39%)p99.99( 99.61%) -0.0264 0.0567 -0.0679 0.9957 0.0000 0.0000 0.0000 0.0000 40. (0.00051) RY*( 4)Al 4 s( 99.67%)p 0.00( 0.33%) 0.0043 0.9983 -0.0055 -0.0571 0.0000 0.0000 0.0000 0.0000 41. (0.00048) RY*( 1)Cl 5 s( 32.53%)p 2.07( 67.47%) 0.0030 0.5704 -0.0033 0.6777 0.0000 0.0000 -0.0048 0.4641 42. (0.00012) RY*( 2)Cl 5 s( 0.18%)p99.99( 99.82%) -0.0017 0.0419 0.0029 0.5403 0.0000 0.0000 0.0005 -0.8404 43. (0.00008) RY*( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 44. (0.00001) RY*( 4)Cl 5 s( 67.29%)p 0.49( 32.71%) 45. (0.00048) RY*( 1)Cl 6 s( 32.53%)p 2.07( 67.47%) 0.0030 0.5704 -0.0033 0.6777 0.0000 0.0000 0.0048 -0.4641 46. (0.00012) RY*( 2)Cl 6 s( 0.18%)p99.99( 99.82%) -0.0017 0.0419 0.0029 0.5403 0.0000 0.0000 -0.0005 0.8404 47. (0.00008) RY*( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 48. (0.00001) RY*( 4)Cl 6 s( 67.29%)p 0.49( 32.71%) 49. (0.00048) RY*( 1)Cl 7 s( 32.53%)p 2.07( 67.47%) 0.0030 0.5704 0.0033 -0.6777 0.0000 0.0000 -0.0048 0.4641 50. (0.00012) RY*( 2)Cl 7 s( 0.18%)p99.99( 99.82%) -0.0017 0.0419 -0.0029 -0.5403 0.0000 0.0000 0.0005 -0.8404 51. (0.00008) RY*( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 52. (0.00001) RY*( 4)Cl 7 s( 67.29%)p 0.49( 32.71%) 53. (0.00048) RY*( 1)Cl 8 s( 32.53%)p 2.07( 67.47%) 0.0030 0.5704 0.0033 -0.6777 0.0000 0.0000 0.0048 -0.4641 54. (0.00012) RY*( 2)Cl 8 s( 0.18%)p99.99( 99.82%) -0.0017 0.0419 -0.0029 -0.5403 0.0000 0.0000 -0.0005 0.8404 55. (0.00008) RY*( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 56. (0.00001) RY*( 4)Cl 8 s( 67.29%)p 0.49( 32.71%) 57. (0.15749) BD*( 1)Al 1 -Br 2 ( 83.89%) 0.9159*Al 1 s( 22.17%)p 3.51( 77.83%) -0.4708 0.0063 -0.5270 -0.0231 -0.7039 -0.0668 0.0000 0.0000 ( 16.11%) -0.4014*Br 2 s( 17.14%)p 4.83( 82.86%) -0.4140 -0.0040 0.7071 0.0083 0.5732 -0.0018 0.0000 0.0000 58. (0.15749) BD*( 1)Al 1 -Br 3 ( 83.89%) 0.9159*Al 1 s( 22.17%)p 3.51( 77.83%) -0.4708 0.0063 -0.5270 -0.0231 0.7039 0.0668 0.0000 0.0000 ( 16.11%) -0.4014*Br 3 s( 17.14%)p 4.83( 82.86%) -0.4140 -0.0040 0.7071 0.0083 -0.5732 0.0018 0.0000 0.0000 59. (0.10481) BD*( 1)Al 1 -Cl 7 ( 81.11%) 0.9006*Al 1 s( 27.80%)p 2.60( 72.20%) 0.5272 0.0030 -0.4689 -0.0458 0.0000 0.0000 0.7055 0.0478 ( 18.89%) -0.4346*Cl 7 s( 22.58%)p 3.43( 77.42%) 0.4752 0.0009 0.5414 0.0057 0.0000 0.0000 -0.6935 -0.0069 60. (0.10481) BD*( 1)Al 1 -Cl 8 ( 81.11%) 0.9006*Al 1 s( 27.80%)p 2.60( 72.20%) 0.5272 0.0030 -0.4689 -0.0458 0.0000 0.0000 -0.7055 -0.0478 ( 18.89%) -0.4346*Cl 8 s( 22.58%)p 3.43( 77.42%) 0.4752 0.0009 0.5414 0.0057 0.0000 0.0000 0.6935 0.0069 61. (0.15749) BD*( 1)Br 2 -Al 4 ( 16.11%) 0.4014*Br 2 s( 17.14%)p 4.83( 82.86%) -0.4140 -0.0040 -0.7071 -0.0083 0.5732 -0.0018 0.0000 0.0000 ( 83.89%) -0.9159*Al 4 s( 22.17%)p 3.51( 77.83%) -0.4708 0.0063 0.5270 0.0231 -0.7039 -0.0668 0.0000 0.0000 62. (0.15749) BD*( 1)Br 3 -Al 4 ( 16.11%) 0.4014*Br 3 s( 17.14%)p 4.83( 82.86%) -0.4140 -0.0040 -0.7071 -0.0083 -0.5732 0.0018 0.0000 0.0000 ( 83.89%) -0.9159*Al 4 s( 22.17%)p 3.51( 77.83%) -0.4708 0.0063 0.5270 0.0231 0.7039 0.0668 0.0000 0.0000 63. (0.10481) BD*( 1)Al 4 -Cl 5 ( 81.11%) 0.9006*Al 4 s( 27.80%)p 2.60( 72.20%) 0.5272 0.0030 0.4689 0.0458 0.0000 0.0000 0.7055 0.0478 ( 18.89%) -0.4346*Cl 5 s( 22.58%)p 3.43( 77.42%) 0.4752 0.0009 -0.5414 -0.0057 0.0000 0.0000 -0.6935 -0.0069 64. (0.10481) BD*( 1)Al 4 -Cl 6 ( 81.11%) 0.9006*Al 4 s( 27.80%)p 2.60( 72.20%) 0.5272 0.0030 0.4689 0.0458 0.0000 0.0000 -0.7055 -0.0478 ( 18.89%) -0.4346*Cl 6 s( 22.58%)p 3.43( 77.42%) 0.4752 0.0009 -0.5414 -0.0057 0.0000 0.0000 0.6935 0.0069 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Br 2 90.0 50.2 90.0 54.5 4.2 90.0 218.6 11.6 2. BD ( 1)Al 1 -Br 3 90.0 309.8 90.0 305.5 4.2 90.0 141.4 11.6 3. BD ( 1)Al 1 -Cl 7 34.3 180.0 -- -- -- 142.0 0.0 3.7 4. BD ( 1)Al 1 -Cl 8 145.7 180.0 -- -- -- 38.0 0.0 3.7 5. BD ( 1)Br 2 -Al 4 90.0 309.8 90.0 321.4 11.6 90.0 125.5 4.2 6. BD ( 1)Br 3 -Al 4 90.0 50.2 90.0 38.6 11.6 90.0 234.5 4.2 7. BD ( 1)Al 4 -Cl 5 34.3 0.0 -- -- -- 142.0 180.0 3.7 8. BD ( 1)Al 4 -Cl 6 145.7 0.0 -- -- -- 38.0 180.0 3.7 9. LP ( 1)Br 2 -- -- 90.0 90.0 -- -- -- -- 10. LP ( 2)Br 2 -- -- 0.0 0.0 -- -- -- -- 11. LP ( 1)Br 3 -- -- 90.0 270.0 -- -- -- -- 12. LP ( 2)Br 3 -- -- 0.0 0.0 -- -- -- -- 14. LP ( 2)Cl 5 -- -- 90.0 90.0 -- -- -- -- 15. LP ( 3)Cl 5 -- -- 124.1 0.0 -- -- -- -- 17. LP ( 2)Cl 6 -- -- 90.0 90.0 -- -- -- -- 18. LP ( 3)Cl 6 -- -- 55.9 0.0 -- -- -- -- 20. LP ( 2)Cl 7 -- -- 90.0 90.0 -- -- -- -- 21. LP ( 3)Cl 7 -- -- 124.1 180.0 -- -- -- -- 23. LP ( 2)Cl 8 -- -- 90.0 90.0 -- -- -- -- 24. LP ( 3)Cl 8 -- -- 55.9 180.0 -- -- -- -- 57. BD*( 1)Al 1 -Br 2 90.0 50.2 90.0 54.5 4.2 90.0 218.6 11.6 58. BD*( 1)Al 1 -Br 3 90.0 309.8 90.0 305.5 4.2 90.0 141.4 11.6 59. BD*( 1)Al 1 -Cl 7 34.3 180.0 -- -- -- 142.0 0.0 3.7 60. BD*( 1)Al 1 -Cl 8 145.7 180.0 -- -- -- 38.0 0.0 3.7 61. BD*( 1)Br 2 -Al 4 90.0 309.8 90.0 321.4 11.6 90.0 125.5 4.2 62. BD*( 1)Br 3 -Al 4 90.0 50.2 90.0 38.6 11.6 90.0 234.5 4.2 63. BD*( 1)Al 4 -Cl 5 34.3 0.0 -- -- -- 142.0 180.0 3.7 64. BD*( 1)Al 4 -Cl 6 145.7 0.0 -- -- -- 38.0 180.0 3.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Br 2 / 37. RY*( 1)Al 4 1.04 0.80 0.026 1. BD ( 1)Al 1 -Br 2 / 58. BD*( 1)Al 1 -Br 3 2.62 0.61 0.037 1. BD ( 1)Al 1 -Br 2 / 59. BD*( 1)Al 1 -Cl 7 2.21 0.64 0.034 1. BD ( 1)Al 1 -Br 2 / 60. BD*( 1)Al 1 -Cl 8 2.21 0.64 0.034 1. BD ( 1)Al 1 -Br 2 / 61. BD*( 1)Br 2 -Al 4 2.25 0.61 0.034 1. BD ( 1)Al 1 -Br 2 / 62. BD*( 1)Br 3 -Al 4 3.55 0.61 0.043 1. BD ( 1)Al 1 -Br 2 / 63. BD*( 1)Al 4 -Cl 5 0.84 0.64 0.021 1. BD ( 1)Al 1 -Br 2 / 64. BD*( 1)Al 4 -Cl 6 0.84 0.64 0.021 2. BD ( 1)Al 1 -Br 3 / 37. RY*( 1)Al 4 1.04 0.80 0.026 2. BD ( 1)Al 1 -Br 3 / 57. BD*( 1)Al 1 -Br 2 2.62 0.61 0.037 2. BD ( 1)Al 1 -Br 3 / 59. BD*( 1)Al 1 -Cl 7 2.21 0.64 0.034 2. BD ( 1)Al 1 -Br 3 / 60. BD*( 1)Al 1 -Cl 8 2.21 0.64 0.034 2. BD ( 1)Al 1 -Br 3 / 61. BD*( 1)Br 2 -Al 4 3.55 0.61 0.043 2. BD ( 1)Al 1 -Br 3 / 62. BD*( 1)Br 3 -Al 4 2.25 0.61 0.034 2. BD ( 1)Al 1 -Br 3 / 63. BD*( 1)Al 4 -Cl 5 0.84 0.64 0.021 2. BD ( 1)Al 1 -Br 3 / 64. BD*( 1)Al 4 -Cl 6 0.84 0.64 0.021 3. BD ( 1)Al 1 -Cl 7 / 28. RY*( 4)Al 1 0.92 5.77 0.065 3. BD ( 1)Al 1 -Cl 7 / 57. BD*( 1)Al 1 -Br 2 2.51 0.60 0.036 3. BD ( 1)Al 1 -Cl 7 / 58. BD*( 1)Al 1 -Br 3 2.51 0.60 0.036 3. BD ( 1)Al 1 -Cl 7 / 60. BD*( 1)Al 1 -Cl 8 1.84 0.64 0.031 4. BD ( 1)Al 1 -Cl 8 / 28. RY*( 4)Al 1 0.92 5.77 0.065 4. BD ( 1)Al 1 -Cl 8 / 57. BD*( 1)Al 1 -Br 2 2.51 0.60 0.036 4. BD ( 1)Al 1 -Cl 8 / 58. BD*( 1)Al 1 -Br 3 2.51 0.60 0.036 4. BD ( 1)Al 1 -Cl 8 / 59. BD*( 1)Al 1 -Cl 7 1.84 0.64 0.031 5. BD ( 1)Br 2 -Al 4 / 25. RY*( 1)Al 1 1.04 0.80 0.026 5. BD ( 1)Br 2 -Al 4 / 57. BD*( 1)Al 1 -Br 2 2.25 0.61 0.034 5. BD ( 1)Br 2 -Al 4 / 58. BD*( 1)Al 1 -Br 3 3.55 0.61 0.043 5. BD ( 1)Br 2 -Al 4 / 59. BD*( 1)Al 1 -Cl 7 0.84 0.64 0.021 5. BD ( 1)Br 2 -Al 4 / 60. BD*( 1)Al 1 -Cl 8 0.84 0.64 0.021 5. BD ( 1)Br 2 -Al 4 / 62. BD*( 1)Br 3 -Al 4 2.62 0.61 0.037 5. BD ( 1)Br 2 -Al 4 / 63. BD*( 1)Al 4 -Cl 5 2.21 0.64 0.034 5. BD ( 1)Br 2 -Al 4 / 64. BD*( 1)Al 4 -Cl 6 2.21 0.64 0.034 6. BD ( 1)Br 3 -Al 4 / 25. RY*( 1)Al 1 1.04 0.80 0.026 6. BD ( 1)Br 3 -Al 4 / 57. BD*( 1)Al 1 -Br 2 3.55 0.61 0.043 6. BD ( 1)Br 3 -Al 4 / 58. BD*( 1)Al 1 -Br 3 2.25 0.61 0.034 6. BD ( 1)Br 3 -Al 4 / 59. BD*( 1)Al 1 -Cl 7 0.84 0.64 0.021 6. BD ( 1)Br 3 -Al 4 / 60. BD*( 1)Al 1 -Cl 8 0.84 0.64 0.021 6. BD ( 1)Br 3 -Al 4 / 61. BD*( 1)Br 2 -Al 4 2.62 0.61 0.037 6. BD ( 1)Br 3 -Al 4 / 63. BD*( 1)Al 4 -Cl 5 2.21 0.64 0.034 6. BD ( 1)Br 3 -Al 4 / 64. BD*( 1)Al 4 -Cl 6 2.21 0.64 0.034 7. BD ( 1)Al 4 -Cl 5 / 40. RY*( 4)Al 4 0.92 5.77 0.065 7. BD ( 1)Al 4 -Cl 5 / 61. BD*( 1)Br 2 -Al 4 2.51 0.60 0.036 7. BD ( 1)Al 4 -Cl 5 / 62. BD*( 1)Br 3 -Al 4 2.51 0.60 0.036 7. BD ( 1)Al 4 -Cl 5 / 64. BD*( 1)Al 4 -Cl 6 1.84 0.64 0.031 8. BD ( 1)Al 4 -Cl 6 / 40. RY*( 4)Al 4 0.92 5.77 0.065 8. BD ( 1)Al 4 -Cl 6 / 61. BD*( 1)Br 2 -Al 4 2.51 0.60 0.036 8. BD ( 1)Al 4 -Cl 6 / 62. BD*( 1)Br 3 -Al 4 2.51 0.60 0.036 8. BD ( 1)Al 4 -Cl 6 / 63. BD*( 1)Al 4 -Cl 5 1.84 0.64 0.031 9. LP ( 1)Br 2 / 25. RY*( 1)Al 1 2.21 0.85 0.039 9. LP ( 1)Br 2 / 27. RY*( 3)Al 1 0.91 0.91 0.026 9. LP ( 1)Br 2 / 28. RY*( 4)Al 1 0.68 5.83 0.056 9. LP ( 1)Br 2 / 31. RY*( 3)Br 2 1.05 13.75 0.108 9. LP ( 1)Br 2 / 32. RY*( 4)Br 2 0.55 7.00 0.056 9. LP ( 1)Br 2 / 37. RY*( 1)Al 4 2.21 0.85 0.039 9. LP ( 1)Br 2 / 39. RY*( 3)Al 4 0.91 0.91 0.026 9. LP ( 1)Br 2 / 40. RY*( 4)Al 4 0.68 5.83 0.056 9. LP ( 1)Br 2 / 58. BD*( 1)Al 1 -Br 3 1.12 0.66 0.025 9. LP ( 1)Br 2 / 62. BD*( 1)Br 3 -Al 4 1.12 0.66 0.025 10. LP ( 2)Br 2 / 59. BD*( 1)Al 1 -Cl 7 4.11 0.45 0.039 10. LP ( 2)Br 2 / 60. BD*( 1)Al 1 -Cl 8 4.11 0.45 0.039 10. LP ( 2)Br 2 / 63. BD*( 1)Al 4 -Cl 5 4.11 0.45 0.039 10. LP ( 2)Br 2 / 64. BD*( 1)Al 4 -Cl 6 4.11 0.45 0.039 11. LP ( 1)Br 3 / 25. RY*( 1)Al 1 2.21 0.85 0.039 11. LP ( 1)Br 3 / 27. RY*( 3)Al 1 0.91 0.91 0.026 11. LP ( 1)Br 3 / 28. RY*( 4)Al 1 0.68 5.83 0.056 11. LP ( 1)Br 3 / 35. RY*( 3)Br 3 1.05 13.75 0.108 11. LP ( 1)Br 3 / 36. RY*( 4)Br 3 0.55 7.00 0.056 11. LP ( 1)Br 3 / 37. RY*( 1)Al 4 2.21 0.85 0.039 11. LP ( 1)Br 3 / 39. RY*( 3)Al 4 0.91 0.91 0.026 11. LP ( 1)Br 3 / 40. RY*( 4)Al 4 0.68 5.83 0.056 11. LP ( 1)Br 3 / 57. BD*( 1)Al 1 -Br 2 1.12 0.66 0.025 11. LP ( 1)Br 3 / 61. BD*( 1)Br 2 -Al 4 1.12 0.66 0.025 12. LP ( 2)Br 3 / 59. BD*( 1)Al 1 -Cl 7 4.11 0.45 0.039 12. LP ( 2)Br 3 / 60. BD*( 1)Al 1 -Cl 8 4.11 0.45 0.039 12. LP ( 2)Br 3 / 63. BD*( 1)Al 4 -Cl 5 4.11 0.45 0.039 12. LP ( 2)Br 3 / 64. BD*( 1)Al 4 -Cl 6 4.11 0.45 0.039 13. LP ( 1)Cl 5 / 38. RY*( 2)Al 4 2.56 0.92 0.043 13. LP ( 1)Cl 5 / 39. RY*( 3)Al 4 1.11 0.92 0.028 13. LP ( 1)Cl 5 / 40. RY*( 4)Al 4 0.74 5.83 0.059 13. LP ( 1)Cl 5 / 64. BD*( 1)Al 4 -Cl 6 0.65 0.70 0.019 14. LP ( 2)Cl 5 / 37. RY*( 1)Al 4 0.71 0.55 0.018 14. LP ( 2)Cl 5 / 61. BD*( 1)Br 2 -Al 4 6.87 0.35 0.045 14. LP ( 2)Cl 5 / 62. BD*( 1)Br 3 -Al 4 6.87 0.35 0.045 15. LP ( 3)Cl 5 / 28. RY*( 4)Al 1 1.05 5.53 0.069 15. LP ( 3)Cl 5 / 39. RY*( 3)Al 4 1.12 0.61 0.024 15. LP ( 3)Cl 5 / 40. RY*( 4)Al 4 0.55 5.53 0.050 15. LP ( 3)Cl 5 / 48. RY*( 4)Cl 6 0.67 4.63 0.051 15. LP ( 3)Cl 5 / 61. BD*( 1)Br 2 -Al 4 4.38 0.36 0.036 15. LP ( 3)Cl 5 / 62. BD*( 1)Br 3 -Al 4 4.38 0.36 0.036 15. LP ( 3)Cl 5 / 64. BD*( 1)Al 4 -Cl 6 8.23 0.39 0.051 16. LP ( 1)Cl 6 / 38. RY*( 2)Al 4 2.56 0.92 0.043 16. LP ( 1)Cl 6 / 39. RY*( 3)Al 4 1.11 0.92 0.028 16. LP ( 1)Cl 6 / 40. RY*( 4)Al 4 0.74 5.83 0.059 16. LP ( 1)Cl 6 / 63. BD*( 1)Al 4 -Cl 5 0.65 0.70 0.019 17. LP ( 2)Cl 6 / 37. RY*( 1)Al 4 0.71 0.55 0.018 17. LP ( 2)Cl 6 / 61. BD*( 1)Br 2 -Al 4 6.87 0.35 0.045 17. LP ( 2)Cl 6 / 62. BD*( 1)Br 3 -Al 4 6.87 0.35 0.045 18. LP ( 3)Cl 6 / 28. RY*( 4)Al 1 1.05 5.53 0.069 18. LP ( 3)Cl 6 / 39. RY*( 3)Al 4 1.12 0.61 0.024 18. LP ( 3)Cl 6 / 40. RY*( 4)Al 4 0.55 5.53 0.050 18. LP ( 3)Cl 6 / 44. RY*( 4)Cl 5 0.67 4.63 0.051 18. LP ( 3)Cl 6 / 61. BD*( 1)Br 2 -Al 4 4.38 0.36 0.036 18. LP ( 3)Cl 6 / 62. BD*( 1)Br 3 -Al 4 4.38 0.36 0.036 18. LP ( 3)Cl 6 / 63. BD*( 1)Al 4 -Cl 5 8.23 0.39 0.051 19. LP ( 1)Cl 7 / 26. RY*( 2)Al 1 2.56 0.92 0.043 19. LP ( 1)Cl 7 / 27. RY*( 3)Al 1 1.11 0.92 0.028 19. LP ( 1)Cl 7 / 28. RY*( 4)Al 1 0.74 5.83 0.059 19. LP ( 1)Cl 7 / 60. BD*( 1)Al 1 -Cl 8 0.65 0.70 0.019 20. LP ( 2)Cl 7 / 25. RY*( 1)Al 1 0.71 0.55 0.018 20. LP ( 2)Cl 7 / 57. BD*( 1)Al 1 -Br 2 6.87 0.35 0.045 20. LP ( 2)Cl 7 / 58. BD*( 1)Al 1 -Br 3 6.87 0.35 0.045 21. LP ( 3)Cl 7 / 27. RY*( 3)Al 1 1.12 0.61 0.024 21. LP ( 3)Cl 7 / 28. RY*( 4)Al 1 0.55 5.53 0.050 21. LP ( 3)Cl 7 / 40. RY*( 4)Al 4 1.05 5.53 0.069 21. LP ( 3)Cl 7 / 56. RY*( 4)Cl 8 0.67 4.63 0.051 21. LP ( 3)Cl 7 / 57. BD*( 1)Al 1 -Br 2 4.38 0.36 0.036 21. LP ( 3)Cl 7 / 58. BD*( 1)Al 1 -Br 3 4.38 0.36 0.036 21. LP ( 3)Cl 7 / 60. BD*( 1)Al 1 -Cl 8 8.23 0.39 0.051 22. LP ( 1)Cl 8 / 26. RY*( 2)Al 1 2.56 0.92 0.043 22. LP ( 1)Cl 8 / 27. RY*( 3)Al 1 1.11 0.92 0.028 22. LP ( 1)Cl 8 / 28. RY*( 4)Al 1 0.74 5.83 0.059 22. LP ( 1)Cl 8 / 59. BD*( 1)Al 1 -Cl 7 0.65 0.70 0.019 23. LP ( 2)Cl 8 / 25. RY*( 1)Al 1 0.71 0.55 0.018 23. LP ( 2)Cl 8 / 57. BD*( 1)Al 1 -Br 2 6.87 0.35 0.045 23. LP ( 2)Cl 8 / 58. BD*( 1)Al 1 -Br 3 6.87 0.35 0.045 24. LP ( 3)Cl 8 / 27. RY*( 3)Al 1 1.12 0.61 0.024 24. LP ( 3)Cl 8 / 28. RY*( 4)Al 1 0.55 5.53 0.050 24. LP ( 3)Cl 8 / 40. RY*( 4)Al 4 1.05 5.53 0.069 24. LP ( 3)Cl 8 / 52. RY*( 4)Cl 7 0.67 4.63 0.051 24. LP ( 3)Cl 8 / 57. BD*( 1)Al 1 -Br 2 4.38 0.36 0.036 24. LP ( 3)Cl 8 / 58. BD*( 1)Al 1 -Br 3 4.38 0.36 0.036 24. LP ( 3)Cl 8 / 59. BD*( 1)Al 1 -Cl 7 8.23 0.39 0.051 57. BD*( 1)Al 1 -Br 2 / 28. RY*( 4)Al 1 3.76 5.17 0.443 57. BD*( 1)Al 1 -Br 2 / 29. RY*( 1)Br 2 1.71 0.59 0.101 57. BD*( 1)Al 1 -Br 2 / 31. RY*( 3)Br 2 2.78 13.09 0.607 57. BD*( 1)Al 1 -Br 2 / 32. RY*( 4)Br 2 2.77 6.35 0.422 57. BD*( 1)Al 1 -Br 2 / 33. RY*( 1)Br 3 0.55 0.59 0.057 57. BD*( 1)Al 1 -Br 2 / 40. RY*( 4)Al 4 1.89 5.17 0.314 57. BD*( 1)Al 1 -Br 2 / 42. RY*( 2)Cl 5 0.59 0.90 0.073 57. BD*( 1)Al 1 -Br 2 / 46. RY*( 2)Cl 6 0.59 0.90 0.073 57. BD*( 1)Al 1 -Br 2 / 50. RY*( 2)Cl 7 1.00 0.90 0.095 57. BD*( 1)Al 1 -Br 2 / 54. RY*( 2)Cl 8 1.00 0.90 0.095 58. BD*( 1)Al 1 -Br 3 / 28. RY*( 4)Al 1 3.76 5.17 0.443 58. BD*( 1)Al 1 -Br 3 / 29. RY*( 1)Br 2 0.55 0.59 0.057 58. BD*( 1)Al 1 -Br 3 / 33. RY*( 1)Br 3 1.71 0.59 0.101 58. BD*( 1)Al 1 -Br 3 / 35. RY*( 3)Br 3 2.78 13.09 0.607 58. BD*( 1)Al 1 -Br 3 / 36. RY*( 4)Br 3 2.77 6.35 0.422 58. BD*( 1)Al 1 -Br 3 / 40. RY*( 4)Al 4 1.89 5.17 0.314 58. BD*( 1)Al 1 -Br 3 / 42. RY*( 2)Cl 5 0.59 0.90 0.073 58. BD*( 1)Al 1 -Br 3 / 46. RY*( 2)Cl 6 0.59 0.90 0.073 58. BD*( 1)Al 1 -Br 3 / 50. RY*( 2)Cl 7 1.00 0.90 0.095 58. BD*( 1)Al 1 -Br 3 / 54. RY*( 2)Cl 8 1.00 0.90 0.095 59. BD*( 1)Al 1 -Cl 7 / 28. RY*( 4)Al 1 1.18 5.14 0.303 59. BD*( 1)Al 1 -Cl 7 / 49. RY*( 1)Cl 7 4.30 4.13 0.518 59. BD*( 1)Al 1 -Cl 7 / 52. RY*( 4)Cl 7 3.21 4.23 0.455 60. BD*( 1)Al 1 -Cl 8 / 28. RY*( 4)Al 1 1.18 5.14 0.303 60. BD*( 1)Al 1 -Cl 8 / 53. RY*( 1)Cl 8 4.30 4.13 0.518 60. BD*( 1)Al 1 -Cl 8 / 56. RY*( 4)Cl 8 3.21 4.23 0.455 61. BD*( 1)Br 2 -Al 4 / 28. RY*( 4)Al 1 1.89 5.17 0.314 61. BD*( 1)Br 2 -Al 4 / 29. RY*( 1)Br 2 1.71 0.59 0.101 61. BD*( 1)Br 2 -Al 4 / 31. RY*( 3)Br 2 2.78 13.09 0.607 61. BD*( 1)Br 2 -Al 4 / 32. RY*( 4)Br 2 2.77 6.35 0.422 61. BD*( 1)Br 2 -Al 4 / 33. RY*( 1)Br 3 0.55 0.59 0.057 61. BD*( 1)Br 2 -Al 4 / 40. RY*( 4)Al 4 3.76 5.17 0.443 61. BD*( 1)Br 2 -Al 4 / 42. RY*( 2)Cl 5 1.00 0.90 0.095 61. BD*( 1)Br 2 -Al 4 / 46. RY*( 2)Cl 6 1.00 0.90 0.095 61. BD*( 1)Br 2 -Al 4 / 50. RY*( 2)Cl 7 0.59 0.90 0.073 61. BD*( 1)Br 2 -Al 4 / 54. RY*( 2)Cl 8 0.59 0.90 0.073 62. BD*( 1)Br 3 -Al 4 / 28. RY*( 4)Al 1 1.89 5.17 0.314 62. BD*( 1)Br 3 -Al 4 / 29. RY*( 1)Br 2 0.55 0.59 0.057 62. BD*( 1)Br 3 -Al 4 / 33. RY*( 1)Br 3 1.71 0.59 0.101 62. BD*( 1)Br 3 -Al 4 / 35. RY*( 3)Br 3 2.78 13.09 0.607 62. BD*( 1)Br 3 -Al 4 / 36. RY*( 4)Br 3 2.77 6.35 0.422 62. BD*( 1)Br 3 -Al 4 / 40. RY*( 4)Al 4 3.76 5.17 0.443 62. BD*( 1)Br 3 -Al 4 / 42. RY*( 2)Cl 5 1.00 0.90 0.095 62. BD*( 1)Br 3 -Al 4 / 46. RY*( 2)Cl 6 1.00 0.90 0.095 62. BD*( 1)Br 3 -Al 4 / 50. RY*( 2)Cl 7 0.59 0.90 0.073 62. BD*( 1)Br 3 -Al 4 / 54. RY*( 2)Cl 8 0.59 0.90 0.073 63. BD*( 1)Al 4 -Cl 5 / 40. RY*( 4)Al 4 1.18 5.14 0.303 63. BD*( 1)Al 4 -Cl 5 / 41. RY*( 1)Cl 5 4.30 4.13 0.518 63. BD*( 1)Al 4 -Cl 5 / 44. RY*( 4)Cl 5 3.21 4.23 0.455 64. BD*( 1)Al 4 -Cl 6 / 40. RY*( 4)Al 4 1.18 5.14 0.303 64. BD*( 1)Al 4 -Cl 6 / 45. RY*( 1)Cl 6 4.30 4.13 0.518 64. BD*( 1)Al 4 -Cl 6 / 48. RY*( 4)Cl 6 3.21 4.23 0.455 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Br 2 1.95234 -0.59442 62(v),58(g),61(g),59(g) 60(g),37(v),63(v),64(v) 2. BD ( 1)Al 1 -Br 3 1.95234 -0.59442 61(v),57(g),62(g),59(g) 60(g),37(v),63(v),64(v) 3. BD ( 1)Al 1 -Cl 7 1.97168 -0.58971 57(g),58(g),60(g),28(g) 4. BD ( 1)Al 1 -Cl 8 1.97168 -0.58971 57(g),58(g),59(g),28(g) 5. BD ( 1)Br 2 -Al 4 1.95234 -0.59442 58(v),62(g),57(g),63(g) 64(g),25(v),59(v),60(v) 6. BD ( 1)Br 3 -Al 4 1.95234 -0.59442 57(v),61(g),58(g),63(g) 64(g),25(v),59(v),60(v) 7. BD ( 1)Al 4 -Cl 5 1.97168 -0.58971 61(g),62(g),64(g),40(g) 8. BD ( 1)Al 4 -Cl 6 1.97168 -0.58971 61(g),62(g),63(g),40(g) 9. LP ( 1)Br 2 1.97206 -0.64605 25(v),37(v),58(v),62(v) 31(g),27(v),39(v),28(v) 40(v),32(g) 10. LP ( 2)Br 2 1.93101 -0.40203 59(v),60(v),63(v),64(v) 11. LP ( 1)Br 3 1.97206 -0.64605 25(v),37(v),57(v),61(v) 35(g),27(v),39(v),28(v) 40(v),36(g) 12. LP ( 2)Br 3 1.93101 -0.40203 59(v),60(v),63(v),64(v) 13. LP ( 1)Cl 5 1.98288 -0.64690 38(v),39(v),40(v),64(v) 14. LP ( 2)Cl 5 1.93026 -0.34023 61(v),62(v),37(v) 15. LP ( 3)Cl 5 1.92975 -0.34298 64(v),61(v),62(v),39(v) 28(r),48(r),40(v) 16. LP ( 1)Cl 6 1.98288 -0.64690 38(v),39(v),40(v),63(v) 17. LP ( 2)Cl 6 1.93026 -0.34023 61(v),62(v),37(v) 18. LP ( 3)Cl 6 1.92975 -0.34298 63(v),61(v),62(v),39(v) 28(r),44(r),40(v) 19. LP ( 1)Cl 7 1.98288 -0.64690 26(v),27(v),28(v),60(v) 20. LP ( 2)Cl 7 1.93026 -0.34023 57(v),58(v),25(v) 21. LP ( 3)Cl 7 1.92975 -0.34298 60(v),57(v),58(v),27(v) 40(r),56(r),28(v) 22. LP ( 1)Cl 8 1.98288 -0.64690 26(v),27(v),28(v),59(v) 23. LP ( 2)Cl 8 1.93026 -0.34023 57(v),58(v),25(v) 24. LP ( 3)Cl 8 1.92975 -0.34298 59(v),57(v),58(v),27(v) 40(r),52(r),28(v) 25. RY*( 1)Al 1 0.01294 0.20622 26. RY*( 2)Al 1 0.01130 0.27176 27. RY*( 3)Al 1 0.01117 0.26875 28. RY*( 4)Al 1 0.00051 5.18371 29. RY*( 1)Br 2 0.00055 0.60708 30. RY*( 2)Br 2 0.00030 0.50742 31. RY*( 3)Br 2 0.00028 13.10505 32. RY*( 4)Br 2 0.00006 6.35874 33. RY*( 1)Br 3 0.00055 0.60708 34. RY*( 2)Br 3 0.00030 0.50742 35. RY*( 3)Br 3 0.00028 13.10505 36. RY*( 4)Br 3 0.00006 6.35874 37. RY*( 1)Al 4 0.01294 0.20622 38. RY*( 2)Al 4 0.01130 0.27176 39. RY*( 3)Al 4 0.01117 0.26875 40. RY*( 4)Al 4 0.00051 5.18371 41. RY*( 1)Cl 5 0.00048 4.17768 42. RY*( 2)Cl 5 0.00012 0.90966 43. RY*( 3)Cl 5 0.00008 0.73098 44. RY*( 4)Cl 5 0.00001 4.28259 45. RY*( 1)Cl 6 0.00048 4.17768 46. RY*( 2)Cl 6 0.00012 0.90966 47. RY*( 3)Cl 6 0.00008 0.73098 48. RY*( 4)Cl 6 0.00001 4.28259 49. RY*( 1)Cl 7 0.00048 4.17768 50. RY*( 2)Cl 7 0.00012 0.90966 51. RY*( 3)Cl 7 0.00008 0.73098 52. RY*( 4)Cl 7 0.00001 4.28259 53. RY*( 1)Cl 8 0.00048 4.17768 54. RY*( 2)Cl 8 0.00012 0.90966 55. RY*( 3)Cl 8 0.00008 0.73098 56. RY*( 4)Cl 8 0.00001 4.28259 57. BD*( 1)Al 1 -Br 2 0.15749 0.01222 61(g),62(v),58(g),28(g) 31(g),32(g),40(v),29(g) 50(v),54(v),42(r),46(r) 33(v) 58. BD*( 1)Al 1 -Br 3 0.15749 0.01222 62(g),61(v),57(g),28(g) 35(g),36(g),40(v),33(g) 50(v),54(v),42(r),46(r) 29(v) 59. BD*( 1)Al 1 -Cl 7 0.10481 0.04823 63(r),64(r),60(g),49(g) 52(g),28(g) 60. BD*( 1)Al 1 -Cl 8 0.10481 0.04823 64(r),63(r),59(g),53(g) 56(g),28(g) 61. BD*( 1)Br 2 -Al 4 0.15749 0.01222 57(g),58(v),62(g),40(g) 31(g),32(g),28(v),29(g) 42(v),46(v),50(r),54(r) 33(v) 62. BD*( 1)Br 3 -Al 4 0.15749 0.01222 58(g),57(v),61(g),40(g) 35(g),36(g),28(v),33(g) 42(v),46(v),50(r),54(r) 29(v) 63. BD*( 1)Al 4 -Cl 5 0.10481 0.04823 59(r),60(r),64(g),41(g) 44(g),40(g) 64. BD*( 1)Al 4 -Cl 6 0.10481 0.04823 60(r),59(r),63(g),45(g) 48(g),40(g) ------------------------------- Total Lewis 162.87381 ( 99.3133%) Valence non-Lewis 1.04921 ( 0.6398%) Rydberg non-Lewis 0.07698 ( 0.0469%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1121. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.069998693 0.000000000 0.000000000 2 35 0.000000000 0.037878270 0.000000000 3 35 0.000000000 -0.037878270 0.000000000 4 13 0.069998693 0.000000000 0.000000000 5 17 -0.005995002 0.000000000 -0.001192785 6 17 -0.005995002 0.000000000 0.001192785 7 17 0.005995002 0.000000000 -0.001192785 8 17 0.005995002 0.000000000 0.001192785 ------------------------------------------------------------------- Cartesian Forces: Max 0.069998693 RMS 0.023110795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033107884 RMS 0.013857424 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00607 0.07715 0.09221 0.09221 0.10237 Eigenvalues --- 0.10886 0.14080 0.14834 0.16417 0.16417 Eigenvalues --- 0.16417 0.16417 0.16500 0.18503 0.18503 Eigenvalues --- 0.18503 0.18503 0.25000 RFO step: Lambda=-4.18224847D-02 EMin= 6.06518328D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.573 Iteration 1 RMS(Cart)= 0.05575641 RMS(Int)= 0.00066981 Iteration 2 RMS(Cart)= 0.00124275 RMS(Int)= 0.00015827 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00015826 ClnCor: largest displacement from symmetrization is 5.97D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.48307 0.03311 0.00000 0.14158 0.14158 4.62465 R2 4.48307 0.03311 0.00000 0.14158 0.14158 4.62465 R3 4.17632 -0.00436 0.00000 -0.01102 -0.01102 4.16530 R4 4.17632 -0.00436 0.00000 -0.01102 -0.01102 4.16530 R5 4.48307 0.03311 0.00000 0.14158 0.14158 4.62465 R6 4.48307 0.03311 0.00000 0.14158 0.14158 4.62465 R7 4.17632 -0.00436 0.00000 -0.01102 -0.01102 4.16530 R8 4.17632 -0.00436 0.00000 -0.01102 -0.01102 4.16530 A1 1.75402 -0.01945 0.00000 -0.04307 -0.04323 1.71079 A2 1.93908 0.00220 0.00000 0.00133 0.00105 1.94013 A3 1.93908 0.00220 0.00000 0.00133 0.00105 1.94013 A4 1.93908 0.00220 0.00000 0.00133 0.00105 1.94013 A5 1.93908 0.00220 0.00000 0.00133 0.00105 1.94013 A6 1.94555 0.00815 0.00000 0.03059 0.03044 1.97599 A7 1.38757 0.01945 0.00000 0.04307 0.04323 1.43080 A8 1.38757 0.01945 0.00000 0.04307 0.04323 1.43080 A9 1.75402 -0.01945 0.00000 -0.04307 -0.04323 1.71079 A10 1.93908 0.00220 0.00000 0.00133 0.00105 1.94013 A11 1.93908 0.00220 0.00000 0.00133 0.00105 1.94013 A12 1.93908 0.00220 0.00000 0.00133 0.00105 1.94013 A13 1.93908 0.00220 0.00000 0.00133 0.00105 1.94013 A14 1.94555 0.00815 0.00000 0.03059 0.03044 1.97599 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.05327 -0.00692 0.00000 -0.02087 -0.02077 2.03250 D3 -2.05327 0.00692 0.00000 0.02087 0.02077 -2.03250 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.05327 0.00692 0.00000 0.02087 0.02077 -2.03250 D6 2.05327 -0.00692 0.00000 -0.02087 -0.02077 2.03250 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.05327 0.00692 0.00000 0.02087 0.02077 -2.03250 D9 2.05327 -0.00692 0.00000 -0.02087 -0.02077 2.03250 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.05327 -0.00692 0.00000 -0.02087 -0.02077 2.03250 D12 -2.05327 0.00692 0.00000 0.02087 0.02077 -2.03250 Item Value Threshold Converged? Maximum Force 0.033108 0.000450 NO RMS Force 0.013857 0.000300 NO Maximum Displacement 0.166683 0.001800 NO RMS Displacement 0.056543 0.001200 NO Predicted change in Energy=-1.905063D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.605203 0.000000 0.000000 2 35 0 0.000000 1.847269 0.000000 3 35 0 0.000000 -1.847269 0.000000 4 13 0 1.605203 0.000000 0.000000 5 17 0 2.818313 0.000000 1.840324 6 17 0 2.818313 0.000000 -1.840324 7 17 0 -2.818313 0.000000 1.840324 8 17 0 -2.818313 0.000000 -1.840324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.447259 0.000000 3 Br 2.447259 3.694537 0.000000 4 Al 3.210406 2.447259 2.447259 0.000000 5 Cl 4.791063 3.839542 3.839542 2.204184 0.000000 6 Cl 4.791063 3.839542 3.839542 2.204184 3.680648 7 Cl 2.204184 3.839542 3.839542 4.791063 5.636626 8 Cl 2.204184 3.839542 3.839542 4.791063 6.731918 6 7 8 6 Cl 0.000000 7 Cl 6.731918 0.000000 8 Cl 5.636626 3.680648 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 13 0 -1.605203 0.000000 0.000000 2 35 0 0.000000 1.847269 0.000000 3 35 0 0.000000 -1.847269 0.000000 4 13 0 1.605203 0.000000 0.000000 5 17 0 2.818313 0.000000 1.840324 6 17 0 2.818313 0.000000 -1.840324 7 17 0 -2.818313 0.000000 1.840324 8 17 0 -2.818313 0.000000 -1.840324 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4992231 0.2931792 0.2825458 Standard basis: LANL2DZ (5D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 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 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 8 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 6 symmetry adapted basis functions of B1G symmetry. There are 8 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 10 symmetry adapted basis functions of B1U symmetry. There are 8 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 141.1301755174 Hartrees. Warning! Br atom 2 may be hypervalent but has no d functions. Warning! Br atom 3 may be hypervalent but has no d functions. 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= 1121. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.88D-02 NBF= 14 6 8 4 2 10 8 12 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 14 6 8 4 2 10 8 12 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Br bridge\bridging_br_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B2U) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (B1G) (B1U) (B2U) (AG) (B3U) (B3G) (B2G) (B1U) (B2U) (AG) (B3U) (B1G) (AU) (B3G) (B2G) (B1U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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 symmetry-blocked form, NReq=3089412. 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) = -90.4455870090 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 3.7436 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1121. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.045319127 0.000000000 0.000000000 2 35 0.000000000 0.017769483 0.000000000 3 35 0.000000000 -0.017769483 0.000000000 4 13 0.045319127 0.000000000 0.000000000 5 17 -0.005276458 0.000000000 -0.001026375 6 17 -0.005276458 0.000000000 0.001026375 7 17 0.005276458 0.000000000 -0.001026375 8 17 0.005276458 0.000000000 0.001026375 ------------------------------------------------------------------- Cartesian Forces: Max 0.045319127 RMS 0.014222537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018108387 RMS 0.008705283 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.89D-02 DEPred=-1.91D-02 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 5.0454D-01 9.1707D-01 Trust test= 9.94D-01 RLast= 3.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09000078 RMS(Int)= 0.02777319 Iteration 2 RMS(Cart)= 0.02948240 RMS(Int)= 0.00095744 Iteration 3 RMS(Cart)= 0.00007046 RMS(Int)= 0.00095698 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00095698 ClnCor: largest displacement from symmetrization is 2.57D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.62465 0.01811 0.28315 0.00000 0.28315 4.90780 R2 4.62465 0.01811 0.28315 0.00000 0.28315 4.90780 R3 4.16530 -0.00376 -0.02204 0.00000 -0.02204 4.14327 R4 4.16530 -0.00376 -0.02204 0.00000 -0.02204 4.14327 R5 4.62465 0.01811 0.28315 0.00000 0.28315 4.90780 R6 4.62465 0.01811 0.28315 0.00000 0.28315 4.90780 R7 4.16530 -0.00376 -0.02204 0.00000 -0.02204 4.14327 R8 4.16530 -0.00376 -0.02204 0.00000 -0.02204 4.14327 A1 1.71079 -0.01442 -0.08645 0.00000 -0.08738 1.62341 A2 1.94013 0.00105 0.00210 0.00000 0.00044 1.94057 A3 1.94013 0.00105 0.00210 0.00000 0.00044 1.94057 A4 1.94013 0.00105 0.00210 0.00000 0.00044 1.94057 A5 1.94013 0.00105 0.00210 0.00000 0.00044 1.94057 A6 1.97599 0.00735 0.06087 0.00000 0.05995 2.03593 A7 1.43080 0.01442 0.08645 0.00000 0.08738 1.51818 A8 1.43080 0.01442 0.08645 0.00000 0.08738 1.51818 A9 1.71079 -0.01442 -0.08645 0.00000 -0.08738 1.62341 A10 1.94013 0.00105 0.00210 0.00000 0.00044 1.94057 A11 1.94013 0.00105 0.00210 0.00000 0.00044 1.94057 A12 1.94013 0.00105 0.00210 0.00000 0.00044 1.94057 A13 1.94013 0.00105 0.00210 0.00000 0.00044 1.94057 A14 1.97599 0.00735 0.06087 0.00000 0.05995 2.03593 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.03250 -0.00569 -0.04153 0.00000 -0.04084 1.99166 D3 -2.03250 0.00569 0.04153 0.00000 0.04084 -1.99166 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.03250 0.00569 0.04153 0.00000 0.04084 -1.99166 D6 2.03250 -0.00569 -0.04153 0.00000 -0.04084 1.99166 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.03250 0.00569 0.04153 0.00000 0.04084 -1.99166 D9 2.03250 -0.00569 -0.04153 0.00000 -0.04084 1.99166 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.03250 -0.00569 -0.04153 0.00000 -0.04084 1.99166 D12 -2.03250 0.00569 0.04153 0.00000 0.04084 -1.99166 Item Value Threshold Converged? Maximum Force 0.018108 0.000450 NO RMS Force 0.008705 0.000300 NO Maximum Displacement 0.344455 0.001800 NO RMS Displacement 0.116771 0.001200 NO Predicted change in Energy=-9.328744D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.787481 0.000000 0.000000 2 35 0 0.000000 1.884098 0.000000 3 35 0 0.000000 -1.884098 0.000000 4 13 0 1.787481 0.000000 0.000000 5 17 0 2.938768 0.000000 1.865930 6 17 0 2.938768 0.000000 -1.865930 7 17 0 -2.938768 0.000000 1.865930 8 17 0 -2.938768 0.000000 -1.865930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.597097 0.000000 3 Br 2.597097 3.768197 0.000000 4 Al 3.574961 2.597097 2.597097 0.000000 5 Cl 5.081252 3.958267 3.958267 2.192523 0.000000 6 Cl 5.081252 3.958267 3.958267 2.192523 3.731860 7 Cl 2.192523 3.958267 3.958267 5.081252 5.877535 8 Cl 2.192523 3.958267 3.958267 5.081252 6.962198 6 7 8 6 Cl 0.000000 7 Cl 6.962198 0.000000 8 Cl 5.877535 3.731860 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 13 0 -1.787481 0.000000 0.000000 2 35 0 0.000000 1.884098 0.000000 3 35 0 0.000000 -1.884098 0.000000 4 13 0 1.787481 0.000000 0.000000 5 17 0 2.938768 0.000000 1.865930 6 17 0 2.938768 0.000000 -1.865930 7 17 0 -2.938768 0.000000 1.865930 8 17 0 -2.938768 0.000000 -1.865930 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4825559 0.2706275 0.2604076 Standard basis: LANL2DZ (5D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 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 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 8 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 6 symmetry adapted basis functions of B1G symmetry. There are 8 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 10 symmetry adapted basis functions of B1U symmetry. There are 8 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 136.9254188469 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= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.41D-02 NBF= 14 6 8 4 2 10 8 12 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 14 6 8 4 2 10 8 12 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Br bridge\bridging_br_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B2U) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (B1G) (B1U) (AG) (B2U) (B3U) (B2G) (B3G) (B1U) (B2U) (AG) (B3U) (B1G) (AU) (B3G) (B2G) (B1U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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 symmetry-blocked form, NReq=3089412. 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) = -90.4598008440 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 3.7571 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.009094358 0.000000000 0.000000000 2 35 0.000000000 -0.007332508 0.000000000 3 35 0.000000000 0.007332508 0.000000000 4 13 0.009094358 0.000000000 0.000000000 5 17 -0.003726705 0.000000000 -0.000413793 6 17 -0.003726705 0.000000000 0.000413793 7 17 0.003726705 0.000000000 -0.000413793 8 17 0.003726705 0.000000000 0.000413793 ------------------------------------------------------------------- Cartesian Forces: Max 0.009094358 RMS 0.003703513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006581048 RMS 0.003346087 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00607 0.07042 0.09221 0.09431 0.10318 Eigenvalues --- 0.10382 0.14547 0.14547 0.14547 0.14547 Eigenvalues --- 0.14699 0.15966 0.17165 0.18422 0.18503 Eigenvalues --- 0.18503 0.18503 0.23676 RFO step: Lambda=-2.41707854D-03 EMin= 6.06518328D-03 Quartic linear search produced a step of 0.09983. Iteration 1 RMS(Cart)= 0.02969370 RMS(Int)= 0.00069518 Iteration 2 RMS(Cart)= 0.00059479 RMS(Int)= 0.00034423 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00034423 ClnCor: largest displacement from symmetrization is 7.75D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.90780 -0.00210 0.02827 -0.02072 0.00754 4.91534 R2 4.90780 -0.00210 0.02827 -0.02072 0.00754 4.91534 R3 4.14327 -0.00231 -0.00220 -0.01310 -0.01530 4.12797 R4 4.14327 -0.00231 -0.00220 -0.01310 -0.01530 4.12797 R5 4.90780 -0.00210 0.02827 -0.02072 0.00754 4.91534 R6 4.90780 -0.00210 0.02827 -0.02072 0.00754 4.91534 R7 4.14327 -0.00231 -0.00220 -0.01310 -0.01530 4.12797 R8 4.14327 -0.00231 -0.00220 -0.01310 -0.01530 4.12797 A1 1.62341 -0.00658 -0.00872 -0.03502 -0.04409 1.57933 A2 1.94057 -0.00046 0.00004 -0.00622 -0.00674 1.93383 A3 1.94057 -0.00046 0.00004 -0.00622 -0.00674 1.93383 A4 1.94057 -0.00046 0.00004 -0.00622 -0.00674 1.93383 A5 1.94057 -0.00046 0.00004 -0.00622 -0.00674 1.93383 A6 2.03593 0.00573 0.00598 0.04258 0.04838 2.08432 A7 1.51818 0.00658 0.00872 0.03502 0.04409 1.56226 A8 1.51818 0.00658 0.00872 0.03502 0.04409 1.56226 A9 1.62341 -0.00658 -0.00872 -0.03502 -0.04409 1.57933 A10 1.94057 -0.00046 0.00004 -0.00622 -0.00674 1.93383 A11 1.94057 -0.00046 0.00004 -0.00622 -0.00674 1.93383 A12 1.94057 -0.00046 0.00004 -0.00622 -0.00674 1.93383 A13 1.94057 -0.00046 0.00004 -0.00622 -0.00674 1.93383 A14 2.03593 0.00573 0.00598 0.04258 0.04838 2.08432 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.99166 -0.00356 -0.00408 -0.02396 -0.02769 1.96397 D3 -1.99166 0.00356 0.00408 0.02396 0.02769 -1.96397 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.99166 0.00356 0.00408 0.02396 0.02769 -1.96397 D6 1.99166 -0.00356 -0.00408 -0.02396 -0.02769 1.96397 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.99166 0.00356 0.00408 0.02396 0.02769 -1.96397 D9 1.99166 -0.00356 -0.00408 -0.02396 -0.02769 1.96397 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.99166 -0.00356 -0.00408 -0.02396 -0.02769 1.96397 D12 -1.99166 0.00356 0.00408 0.02396 0.02769 -1.96397 Item Value Threshold Converged? Maximum Force 0.006581 0.000450 NO RMS Force 0.003346 0.000300 NO Maximum Displacement 0.082965 0.001800 NO RMS Displacement 0.029658 0.001200 NO Predicted change in Energy=-1.272792D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.831384 0.000000 0.000000 2 35 0 0.000000 1.847077 0.000000 3 35 0 0.000000 -1.847077 0.000000 4 13 0 1.831384 0.000000 0.000000 5 17 0 2.933115 0.000000 1.886243 6 17 0 2.933115 0.000000 -1.886243 7 17 0 -2.933115 0.000000 1.886243 8 17 0 -2.933115 0.000000 -1.886243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.601088 0.000000 3 Br 2.601088 3.694154 0.000000 4 Al 3.662767 2.601088 2.601088 0.000000 5 Cl 5.124291 3.946235 3.946235 2.184428 0.000000 6 Cl 5.124291 3.946235 3.946235 2.184428 3.772487 7 Cl 2.184428 3.946235 3.946235 5.124291 5.866230 8 Cl 2.184428 3.946235 3.946235 5.124291 6.974547 6 7 8 6 Cl 0.000000 7 Cl 6.974547 0.000000 8 Cl 5.866230 3.772487 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 Omega: Change in point group or standard orientation. Old FWG=D02H [C2(Al1.Al1),C2'(Br1.Br1),SG'(Cl4)] New FWG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)] 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 13 0 -1.831384 0.000000 0.000000 2 35 0 0.000000 0.000000 -1.847077 3 35 0 0.000000 0.000000 1.847077 4 13 0 1.831384 0.000000 0.000000 5 17 0 2.933115 1.886243 0.000000 6 17 0 2.933115 -1.886243 0.000000 7 17 0 -2.933115 1.886243 0.000000 8 17 0 -2.933115 -1.886243 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4877446 0.2685292 0.2628279 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 137.0207422979 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= 2.43D-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 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Br bridge\bridging_br_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 0.707107 0.000000 0.000000 Ang= 90.00 deg. Initial guess orbital symmetries: Occupied (AG) (B3U) (B1U) (AG) (B2U) (B1G) (B3U) (AG) (B2G) (AG) (B2U) (B3U) (B1G) (B1U) (B3G) (B2U) (B1U) (AG) (B3U) (B2G) (AU) (B3G) (B1G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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 symmetry-blocked form, NReq=3089412. 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) = -90.4616981304 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 3.7561 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.002483974 0.000000000 0.000000000 2 35 0.000000000 -0.004561561 0.000000000 3 35 0.000000000 0.004561561 0.000000000 4 13 0.002483974 0.000000000 0.000000000 5 17 -0.001795889 0.000000000 0.000244346 6 17 -0.001795889 0.000000000 -0.000244346 7 17 0.001795889 0.000000000 0.000244346 8 17 0.001795889 0.000000000 -0.000244346 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561561 RMS 0.001672020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003272554 RMS 0.001662674 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.90D-03 DEPred=-1.27D-03 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 8.4853D-01 4.2552D-01 Trust test= 1.49D+00 RLast= 1.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00607 0.06479 0.08541 0.09221 0.10131 Eigenvalues --- 0.10300 0.10408 0.13873 0.13873 0.13873 Eigenvalues --- 0.13873 0.16651 0.17502 0.18503 0.18503 Eigenvalues --- 0.18503 0.18538 0.23929 RFO step: Lambda=-2.46852261D-04 EMin= 6.06518328D-03 Quartic linear search produced a step of 0.79188. Iteration 1 RMS(Cart)= 0.02781732 RMS(Int)= 0.00060087 Iteration 2 RMS(Cart)= 0.00044471 RMS(Int)= 0.00042615 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00042615 ClnCor: largest displacement from symmetrization is 9.29D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.91534 -0.00201 0.00597 -0.02461 -0.01864 4.89670 R2 4.91534 -0.00201 0.00597 -0.02461 -0.01864 4.89670 R3 4.12797 -0.00069 -0.01211 0.00333 -0.00879 4.11918 R4 4.12797 -0.00069 -0.01211 0.00333 -0.00879 4.11918 R5 4.91534 -0.00201 0.00597 -0.02461 -0.01864 4.89670 R6 4.91534 -0.00201 0.00597 -0.02461 -0.01864 4.89670 R7 4.12797 -0.00069 -0.01211 0.00333 -0.00879 4.11918 R8 4.12797 -0.00069 -0.01211 0.00333 -0.00879 4.11918 A1 1.57933 -0.00257 -0.03491 0.00318 -0.03214 1.54719 A2 1.93383 -0.00057 -0.00534 -0.00283 -0.00885 1.92498 A3 1.93383 -0.00057 -0.00534 -0.00283 -0.00885 1.92498 A4 1.93383 -0.00057 -0.00534 -0.00283 -0.00885 1.92498 A5 1.93383 -0.00057 -0.00534 -0.00283 -0.00885 1.92498 A6 2.08432 0.00327 0.03831 0.00684 0.04501 2.12933 A7 1.56226 0.00257 0.03491 -0.00318 0.03214 1.59441 A8 1.56226 0.00257 0.03491 -0.00318 0.03214 1.59441 A9 1.57933 -0.00257 -0.03491 0.00318 -0.03214 1.54719 A10 1.93383 -0.00057 -0.00534 -0.00283 -0.00885 1.92498 A11 1.93383 -0.00057 -0.00534 -0.00283 -0.00885 1.92498 A12 1.93383 -0.00057 -0.00534 -0.00283 -0.00885 1.92498 A13 1.93383 -0.00057 -0.00534 -0.00283 -0.00885 1.92498 A14 2.08432 0.00327 0.03831 0.00684 0.04501 2.12933 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.96397 -0.00178 -0.02193 -0.00222 -0.02367 1.94030 D3 -1.96397 0.00178 0.02193 0.00222 0.02367 -1.94030 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.96397 0.00178 0.02193 0.00222 0.02367 -1.94030 D6 1.96397 -0.00178 -0.02193 -0.00222 -0.02367 1.94030 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.96397 0.00178 0.02193 0.00222 0.02367 -1.94030 D9 1.96397 -0.00178 -0.02193 -0.00222 -0.02367 1.94030 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.96397 -0.00178 -0.02193 -0.00222 -0.02367 1.94030 D12 -1.96397 0.00178 0.02193 0.00222 0.02367 -1.94030 Item Value Threshold Converged? Maximum Force 0.003273 0.000450 NO RMS Force 0.001663 0.000300 NO Maximum Displacement 0.069094 0.001800 NO RMS Displacement 0.027800 0.001200 NO Predicted change in Energy=-6.055407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.853773 0.000000 0.000000 2 35 0 0.000000 1.810514 0.000000 3 35 0 0.000000 -1.810514 0.000000 4 13 0 1.853773 0.000000 0.000000 5 17 0 2.910522 0.000000 1.906493 6 17 0 2.910522 0.000000 -1.906493 7 17 0 -2.910522 0.000000 1.906493 8 17 0 -2.910522 0.000000 -1.906493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.591223 0.000000 3 Br 2.591223 3.621028 0.000000 4 Al 3.707547 2.591223 2.591223 0.000000 5 Cl 5.131591 3.922221 3.922221 2.179778 0.000000 6 Cl 5.131591 3.922221 3.922221 2.179778 3.812985 7 Cl 2.179778 3.922221 3.922221 5.131591 5.821045 8 Cl 2.179778 3.922221 3.922221 5.131591 6.958694 6 7 8 6 Cl 0.000000 7 Cl 6.958694 0.000000 8 Cl 5.821045 3.812985 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 13 0 -1.853773 0.000000 0.000000 2 35 0 0.000000 0.000000 -1.810514 3 35 0 0.000000 0.000000 1.810514 4 13 0 1.853773 0.000000 0.000000 5 17 0 2.910522 1.906493 0.000000 6 17 0 2.910522 -1.906493 0.000000 7 17 0 -2.910522 1.906493 0.000000 8 17 0 -2.910522 -1.906493 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4926732 0.2689969 0.2677179 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 137.5043177042 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= 2.40D-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 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Br bridge\bridging_br_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B3U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (B2G) (AG) (B2U) (B3U) (B1G) (B1U) (B3G) (B2U) (B1U) (AG) (B3U) (B2G) (AU) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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 symmetry-blocked form, NReq=3089412. 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) = -90.4623246063 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 3.7543 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000547799 0.000000000 0.000000000 2 35 0.000000000 -0.000037508 0.000000000 3 35 0.000000000 0.000037508 0.000000000 4 13 -0.000547799 0.000000000 0.000000000 5 17 -0.000267341 0.000000000 0.000392624 6 17 -0.000267341 0.000000000 -0.000392624 7 17 0.000267341 0.000000000 0.000392624 8 17 0.000267341 0.000000000 -0.000392624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547799 RMS 0.000250456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000854476 RMS 0.000443613 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -6.26D-04 DEPred=-6.06D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 8.4853D-01 3.6735D-01 Trust test= 1.03D+00 RLast= 1.22D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00607 0.06938 0.07613 0.09221 0.10255 Eigenvalues --- 0.10489 0.10697 0.13367 0.13367 0.13367 Eigenvalues --- 0.13367 0.17173 0.17784 0.18503 0.18503 Eigenvalues --- 0.18503 0.18641 0.25330 RFO step: Lambda=-3.49581234D-05 EMin= 6.06518328D-03 Quartic linear search produced a step of 0.05563. Iteration 1 RMS(Cart)= 0.00688703 RMS(Int)= 0.00001234 Iteration 2 RMS(Cart)= 0.00000595 RMS(Int)= 0.00001071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001071 ClnCor: largest displacement from symmetrization is 6.94D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.89670 -0.00040 -0.00104 -0.00498 -0.00602 4.89068 R2 4.89670 -0.00040 -0.00104 -0.00498 -0.00602 4.89068 R3 4.11918 0.00021 -0.00049 0.00136 0.00087 4.12006 R4 4.11918 0.00021 -0.00049 0.00136 0.00087 4.12006 R5 4.89670 -0.00040 -0.00104 -0.00498 -0.00602 4.89068 R6 4.89670 -0.00040 -0.00104 -0.00498 -0.00602 4.89068 R7 4.11918 0.00021 -0.00049 0.00136 0.00087 4.12006 R8 4.11918 0.00021 -0.00049 0.00136 0.00087 4.12006 A1 1.54719 0.00081 -0.00179 0.00399 0.00219 1.54937 A2 1.92498 -0.00043 -0.00049 -0.00182 -0.00233 1.92265 A3 1.92498 -0.00043 -0.00049 -0.00182 -0.00233 1.92265 A4 1.92498 -0.00043 -0.00049 -0.00182 -0.00233 1.92265 A5 1.92498 -0.00043 -0.00049 -0.00182 -0.00233 1.92265 A6 2.12933 0.00085 0.00250 0.00331 0.00581 2.13515 A7 1.59441 -0.00081 0.00179 -0.00399 -0.00219 1.59222 A8 1.59441 -0.00081 0.00179 -0.00399 -0.00219 1.59222 A9 1.54719 0.00081 -0.00179 0.00399 0.00219 1.54937 A10 1.92498 -0.00043 -0.00049 -0.00182 -0.00233 1.92265 A11 1.92498 -0.00043 -0.00049 -0.00182 -0.00233 1.92265 A12 1.92498 -0.00043 -0.00049 -0.00182 -0.00233 1.92265 A13 1.92498 -0.00043 -0.00049 -0.00182 -0.00233 1.92265 A14 2.12933 0.00085 0.00250 0.00331 0.00581 2.13515 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.94030 -0.00020 -0.00132 -0.00063 -0.00193 1.93836 D3 -1.94030 0.00020 0.00132 0.00063 0.00193 -1.93836 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.94030 0.00020 0.00132 0.00063 0.00193 -1.93836 D6 1.94030 -0.00020 -0.00132 -0.00063 -0.00193 1.93836 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.94030 0.00020 0.00132 0.00063 0.00193 -1.93836 D9 1.94030 -0.00020 -0.00132 -0.00063 -0.00193 1.93836 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.94030 -0.00020 -0.00132 -0.00063 -0.00193 1.93836 D12 -1.94030 0.00020 0.00132 0.00063 0.00193 -1.93836 Item Value Threshold Converged? Maximum Force 0.000854 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.018109 0.001800 NO RMS Displacement 0.006889 0.001200 NO Predicted change in Energy=-1.932363D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.849515 0.000000 0.000000 2 35 0 0.000000 1.810312 0.000000 3 35 0 0.000000 -1.810312 0.000000 4 13 0 1.849515 0.000000 0.000000 5 17 0 2.900940 0.000000 1.909962 6 17 0 2.900940 0.000000 -1.909962 7 17 0 -2.900940 0.000000 1.909962 8 17 0 -2.900940 0.000000 -1.909962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.588037 0.000000 3 Br 2.588037 3.620623 0.000000 4 Al 3.699031 2.588037 2.588037 0.000000 5 Cl 5.120037 3.916712 3.916712 2.180240 0.000000 6 Cl 5.120037 3.916712 3.916712 2.180240 3.819923 7 Cl 2.180240 3.916712 3.916712 5.120037 5.801879 8 Cl 2.180240 3.916712 3.916712 5.120037 6.946482 6 7 8 6 Cl 0.000000 7 Cl 6.946482 0.000000 8 Cl 5.801879 3.819923 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 13 0 -1.849515 0.000000 0.000000 2 35 0 0.000000 0.000000 -1.810312 3 35 0 0.000000 0.000000 1.810312 4 13 0 1.849515 0.000000 0.000000 5 17 0 2.900940 1.909962 0.000000 6 17 0 2.900940 -1.909962 0.000000 7 17 0 -2.900940 1.909962 0.000000 8 17 0 -2.900940 -1.909962 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4918407 0.2699724 0.2689655 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 137.6366327102 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= 2.38D-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 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Br bridge\bridging_br_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B3U) (AG) (B2U) (B1G) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B3U) (B1G) (B1U) (B2U) (B3G) (B1U) (AG) (B3U) (B2G) (AU) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=3089412. 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. SCF Done: E(RB3LYP) = -90.4623535366 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 3.7540 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000078966 0.000000000 0.000000000 2 35 0.000000000 0.000369169 0.000000000 3 35 0.000000000 -0.000369169 0.000000000 4 13 -0.000078966 0.000000000 0.000000000 5 17 -0.000183129 0.000000000 0.000193879 6 17 -0.000183129 0.000000000 -0.000193879 7 17 0.000183129 0.000000000 0.000193879 8 17 0.000183129 0.000000000 -0.000193879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369169 RMS 0.000154049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000633559 RMS 0.000291461 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -2.89D-05 DEPred=-1.93D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 8.4853D-01 5.2669D-02 Trust test= 1.50D+00 RLast= 1.76D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00607 0.05932 0.07120 0.09221 0.10263 Eigenvalues --- 0.10487 0.10700 0.13385 0.13385 0.13385 Eigenvalues --- 0.13385 0.15940 0.17176 0.17788 0.18503 Eigenvalues --- 0.18503 0.18503 0.19349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-8.84130575D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.00748 -1.00748 Iteration 1 RMS(Cart)= 0.00885117 RMS(Int)= 0.00001078 Iteration 2 RMS(Cart)= 0.00001148 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 ClnCor: largest displacement from symmetrization is 5.37D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.89068 -0.00003 -0.00607 0.00253 -0.00354 4.88714 R2 4.89068 -0.00003 -0.00607 0.00253 -0.00354 4.88714 R3 4.12006 0.00008 0.00088 -0.00006 0.00082 4.12087 R4 4.12006 0.00008 0.00088 -0.00006 0.00082 4.12087 R5 4.89068 -0.00003 -0.00607 0.00253 -0.00354 4.88714 R6 4.89068 -0.00003 -0.00607 0.00253 -0.00354 4.88714 R7 4.12006 0.00008 0.00088 -0.00006 0.00082 4.12087 R8 4.12006 0.00008 0.00088 -0.00006 0.00082 4.12087 A1 1.54937 0.00063 0.00220 0.00239 0.00460 1.55397 A2 1.92265 -0.00029 -0.00235 -0.00090 -0.00324 1.91940 A3 1.92265 -0.00029 -0.00235 -0.00090 -0.00324 1.91940 A4 1.92265 -0.00029 -0.00235 -0.00090 -0.00324 1.91940 A5 1.92265 -0.00029 -0.00235 -0.00090 -0.00324 1.91940 A6 2.13515 0.00051 0.00586 0.00140 0.00726 2.14241 A7 1.59222 -0.00063 -0.00220 -0.00239 -0.00460 1.58762 A8 1.59222 -0.00063 -0.00220 -0.00239 -0.00460 1.58762 A9 1.54937 0.00063 0.00220 0.00239 0.00460 1.55397 A10 1.92265 -0.00029 -0.00235 -0.00090 -0.00324 1.91940 A11 1.92265 -0.00029 -0.00235 -0.00090 -0.00324 1.91940 A12 1.92265 -0.00029 -0.00235 -0.00090 -0.00324 1.91940 A13 1.92265 -0.00029 -0.00235 -0.00090 -0.00324 1.91940 A14 2.13515 0.00051 0.00586 0.00140 0.00726 2.14241 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.93836 -0.00010 -0.00195 -0.00015 -0.00210 1.93627 D3 -1.93836 0.00010 0.00195 0.00015 0.00210 -1.93627 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.93836 0.00010 0.00195 0.00015 0.00210 -1.93627 D6 1.93836 -0.00010 -0.00195 -0.00015 -0.00210 1.93627 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.93836 0.00010 0.00195 0.00015 0.00210 -1.93627 D9 1.93836 -0.00010 -0.00195 -0.00015 -0.00210 1.93627 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.93836 -0.00010 -0.00195 -0.00015 -0.00210 1.93627 D12 -1.93836 0.00010 0.00195 0.00015 0.00210 -1.93627 Item Value Threshold Converged? Maximum Force 0.000634 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.023124 0.001800 NO RMS Displacement 0.008856 0.001200 NO Predicted change in Energy=-1.440852D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.844012 0.000000 0.000000 2 35 0 0.000000 1.813247 0.000000 3 35 0 0.000000 -1.813247 0.000000 4 13 0 1.844012 0.000000 0.000000 5 17 0 2.888703 0.000000 1.914144 6 17 0 2.888703 0.000000 -1.914144 7 17 0 -2.888703 0.000000 1.914144 8 17 0 -2.888703 0.000000 -1.914144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.586164 0.000000 3 Br 2.586164 3.626494 0.000000 4 Al 3.688024 2.586164 2.586164 0.000000 5 Cl 5.105148 3.911064 3.911064 2.180671 0.000000 6 Cl 5.105148 3.911064 3.911064 2.180671 3.828288 7 Cl 2.180671 3.911064 3.911064 5.105148 5.777406 8 Cl 2.180671 3.911064 3.911064 5.105148 6.930672 6 7 8 6 Cl 0.000000 7 Cl 6.930672 0.000000 8 Cl 5.777406 3.828288 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 13 0 -1.844012 0.000000 0.000000 2 35 0 0.000000 0.000000 -1.813247 3 35 0 0.000000 0.000000 1.813247 4 13 0 1.844012 0.000000 0.000000 5 17 0 2.888703 1.914144 0.000000 6 17 0 2.888703 -1.914144 0.000000 7 17 0 -2.888703 1.914144 0.000000 8 17 0 -2.888703 -1.914144 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4899733 0.2712430 0.2703074 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 137.7643188634 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 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Br bridge\bridging_br_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B3U) (AG) (B2U) (B1G) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B3U) (B1G) (B1U) (B2U) (B3G) (B1U) (AG) (B3U) (B2G) (AU) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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 symmetry-blocked form, NReq=3089412. 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) = -90.4623701886 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 3.7539 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000284819 0.000000000 0.000000000 2 35 0.000000000 0.000379518 0.000000000 3 35 0.000000000 -0.000379518 0.000000000 4 13 0.000284819 0.000000000 0.000000000 5 17 -0.000071147 0.000000000 -0.000011346 6 17 -0.000071147 0.000000000 0.000011346 7 17 0.000071147 0.000000000 -0.000011346 8 17 0.000071147 0.000000000 0.000011346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379518 RMS 0.000140100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187572 RMS 0.000102041 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.67D-05 DEPred=-1.44D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 8.4853D-01 5.7088D-02 Trust test= 1.16D+00 RLast= 1.90D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00607 0.05398 0.08484 0.09221 0.10276 Eigenvalues --- 0.10478 0.10684 0.12082 0.13431 0.13431 Eigenvalues --- 0.13431 0.13431 0.17161 0.17783 0.18503 Eigenvalues --- 0.18503 0.18503 0.19166 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.03459450D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.81826 -1.61439 0.79614 Iteration 1 RMS(Cart)= 0.00220558 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 ClnCor: largest displacement from symmetrization is 1.40D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.88714 0.00018 0.00190 0.00066 0.00255 4.88969 R2 4.88714 0.00018 0.00190 0.00066 0.00255 4.88969 R3 4.12087 -0.00004 -0.00003 -0.00028 -0.00031 4.12056 R4 4.12087 -0.00004 -0.00003 -0.00028 -0.00031 4.12056 R5 4.88714 0.00018 0.00190 0.00066 0.00255 4.88969 R6 4.88714 0.00018 0.00190 0.00066 0.00255 4.88969 R7 4.12087 -0.00004 -0.00003 -0.00028 -0.00031 4.12056 R8 4.12087 -0.00004 -0.00003 -0.00028 -0.00031 4.12056 A1 1.55397 0.00019 0.00202 -0.00054 0.00148 1.55545 A2 1.91940 -0.00007 -0.00080 -0.00027 -0.00106 1.91834 A3 1.91940 -0.00007 -0.00080 -0.00027 -0.00106 1.91834 A4 1.91940 -0.00007 -0.00080 -0.00027 -0.00106 1.91834 A5 1.91940 -0.00007 -0.00080 -0.00027 -0.00106 1.91834 A6 2.14241 0.00012 0.00131 0.00109 0.00240 2.14481 A7 1.58762 -0.00019 -0.00202 0.00054 -0.00148 1.58614 A8 1.58762 -0.00019 -0.00202 0.00054 -0.00148 1.58614 A9 1.55397 0.00019 0.00202 -0.00054 0.00148 1.55545 A10 1.91940 -0.00007 -0.00080 -0.00027 -0.00106 1.91834 A11 1.91940 -0.00007 -0.00080 -0.00027 -0.00106 1.91834 A12 1.91940 -0.00007 -0.00080 -0.00027 -0.00106 1.91834 A13 1.91940 -0.00007 -0.00080 -0.00027 -0.00106 1.91834 A14 2.14241 0.00012 0.00131 0.00109 0.00240 2.14481 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.93627 -0.00001 -0.00018 -0.00052 -0.00070 1.93556 D3 -1.93627 0.00001 0.00018 0.00052 0.00070 -1.93556 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.93627 0.00001 0.00018 0.00052 0.00070 -1.93556 D6 1.93627 -0.00001 -0.00018 -0.00052 -0.00070 1.93556 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.93627 0.00001 0.00018 0.00052 0.00070 -1.93556 D9 1.93627 -0.00001 -0.00018 -0.00052 -0.00070 1.93556 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.93627 -0.00001 -0.00018 -0.00052 -0.00070 1.93556 D12 -1.93627 0.00001 0.00018 0.00052 0.00070 -1.93556 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.005213 0.001800 NO RMS Displacement 0.002207 0.001200 NO Predicted change in Energy=-1.207622D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.843630 0.000000 0.000000 2 35 0 0.000000 1.815561 0.000000 3 35 0 0.000000 -1.815561 0.000000 4 13 0 1.843630 0.000000 0.000000 5 17 0 2.885945 0.000000 1.915253 6 17 0 2.885945 0.000000 -1.915253 7 17 0 -2.885945 0.000000 1.915253 8 17 0 -2.885945 0.000000 -1.915253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.587515 0.000000 3 Br 2.587515 3.631121 0.000000 4 Al 3.687260 2.587515 2.587515 0.000000 5 Cl 5.102653 3.910643 3.910643 2.180508 0.000000 6 Cl 5.102653 3.910643 3.910643 2.180508 3.830507 7 Cl 2.180508 3.910643 3.910643 5.102653 5.771889 8 Cl 2.180508 3.910643 3.910643 5.102653 6.927300 6 7 8 6 Cl 0.000000 7 Cl 6.927300 0.000000 8 Cl 5.771889 3.830507 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 13 0 -1.843630 0.000000 0.000000 2 35 0 0.000000 0.000000 -1.815561 3 35 0 0.000000 0.000000 1.815561 4 13 0 1.843630 0.000000 0.000000 5 17 0 2.885945 1.915253 0.000000 6 17 0 2.885945 -1.915253 0.000000 7 17 0 -2.885945 1.915253 0.000000 8 17 0 -2.885945 -1.915253 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4890633 0.2714922 0.2704490 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 137.7623650111 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 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Br bridge\bridging_br_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B3U) (AG) (B2U) (B1G) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B3U) (B1G) (B1U) (B2U) (B3G) (B1U) (AG) (B3U) (B2G) (AU) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=3089412. 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. SCF Done: E(RB3LYP) = -90.4623726157 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 3.7540 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000060459 0.000000000 0.000000000 2 35 0.000000000 0.000057938 0.000000000 3 35 0.000000000 -0.000057938 0.000000000 4 13 0.000060459 0.000000000 0.000000000 5 17 -0.000010083 0.000000000 -0.000008017 6 17 -0.000010083 0.000000000 0.000008017 7 17 0.000010083 0.000000000 -0.000008017 8 17 0.000010083 0.000000000 0.000008017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060459 RMS 0.000024739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034681 RMS 0.000014046 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -2.43D-06 DEPred=-1.21D-06 R= 2.01D+00 TightC=F SS= 1.41D+00 RLast= 7.73D-03 DXNew= 8.4853D-01 2.3188D-02 Trust test= 2.01D+00 RLast= 7.73D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00607 0.04773 0.07017 0.09221 0.10278 Eigenvalues --- 0.10474 0.10678 0.11775 0.13446 0.13446 Eigenvalues --- 0.13446 0.13446 0.17156 0.17781 0.18503 Eigenvalues --- 0.18503 0.18503 0.18594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.56491659D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.24027 -0.32082 0.12997 -0.04942 Iteration 1 RMS(Cart)= 0.00019526 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 2.14D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.88969 0.00003 0.00060 0.00000 0.00060 4.89029 R2 4.88969 0.00003 0.00060 0.00000 0.00060 4.89029 R3 4.12056 -0.00001 -0.00010 0.00000 -0.00010 4.12046 R4 4.12056 -0.00001 -0.00010 0.00000 -0.00010 4.12046 R5 4.88969 0.00003 0.00060 0.00000 0.00060 4.89029 R6 4.88969 0.00003 0.00060 0.00000 0.00060 4.89029 R7 4.12056 -0.00001 -0.00010 0.00000 -0.00010 4.12046 R8 4.12056 -0.00001 -0.00010 0.00000 -0.00010 4.12046 A1 1.55545 0.00001 0.00009 0.00000 0.00009 1.55555 A2 1.91834 -0.00001 -0.00011 0.00000 -0.00011 1.91823 A3 1.91834 -0.00001 -0.00011 0.00000 -0.00011 1.91823 A4 1.91834 -0.00001 -0.00011 0.00000 -0.00011 1.91823 A5 1.91834 -0.00001 -0.00011 0.00000 -0.00011 1.91823 A6 2.14481 0.00001 0.00028 0.00000 0.00028 2.14509 A7 1.58614 -0.00001 -0.00009 0.00000 -0.00009 1.58604 A8 1.58614 -0.00001 -0.00009 0.00000 -0.00009 1.58604 A9 1.55545 0.00001 0.00009 0.00000 0.00009 1.55555 A10 1.91834 -0.00001 -0.00011 0.00000 -0.00011 1.91823 A11 1.91834 -0.00001 -0.00011 0.00000 -0.00011 1.91823 A12 1.91834 -0.00001 -0.00011 0.00000 -0.00011 1.91823 A13 1.91834 -0.00001 -0.00011 0.00000 -0.00011 1.91823 A14 2.14481 0.00001 0.00028 0.00000 0.00028 2.14509 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.93556 0.00000 -0.00010 0.00000 -0.00009 1.93547 D3 -1.93556 0.00000 0.00010 0.00000 0.00009 -1.93547 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.93556 0.00000 0.00010 0.00000 0.00009 -1.93547 D6 1.93556 0.00000 -0.00010 0.00000 -0.00009 1.93547 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.93556 0.00000 0.00010 0.00000 0.00009 -1.93547 D9 1.93556 0.00000 -0.00010 0.00000 -0.00009 1.93547 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.93556 0.00000 -0.00010 0.00000 -0.00009 1.93547 D12 -1.93556 0.00000 0.00010 0.00000 0.00009 -1.93547 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000585 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-4.983428D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.5875 -DE/DX = 0.0 ! ! R2 R(1,3) 2.5875 -DE/DX = 0.0 ! ! R3 R(1,7) 2.1805 -DE/DX = 0.0 ! ! R4 R(1,8) 2.1805 -DE/DX = 0.0 ! ! R5 R(2,4) 2.5875 -DE/DX = 0.0 ! ! R6 R(3,4) 2.5875 -DE/DX = 0.0 ! ! R7 R(4,5) 2.1805 -DE/DX = 0.0 ! ! R8 R(4,6) 2.1805 -DE/DX = 0.0 ! ! A1 A(2,1,3) 89.121 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.9128 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.9128 -DE/DX = 0.0 ! ! A4 A(3,1,7) 109.9128 -DE/DX = 0.0 ! ! A5 A(3,1,8) 109.9128 -DE/DX = 0.0 ! ! A6 A(7,1,8) 122.8884 -DE/DX = 0.0 ! ! A7 A(1,2,4) 90.879 -DE/DX = 0.0 ! ! A8 A(1,3,4) 90.879 -DE/DX = 0.0 ! ! A9 A(2,4,3) 89.121 -DE/DX = 0.0 ! ! A10 A(2,4,5) 109.9128 -DE/DX = 0.0 ! ! A11 A(2,4,6) 109.9128 -DE/DX = 0.0 ! ! A12 A(3,4,5) 109.9128 -DE/DX = 0.0 ! ! A13 A(3,4,6) 109.9128 -DE/DX = 0.0 ! ! A14 A(5,4,6) 122.8884 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,4) 110.8997 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) -110.8997 -DE/DX = 0.0 ! ! D4 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(7,1,3,4) -110.8997 -DE/DX = 0.0 ! ! D6 D(8,1,3,4) 110.8997 -DE/DX = 0.0 ! ! D7 D(1,2,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,4,5) -110.8997 -DE/DX = 0.0 ! ! D9 D(1,2,4,6) 110.8997 -DE/DX = 0.0 ! ! D10 D(1,3,4,2) 0.0 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) 110.8997 -DE/DX = 0.0 ! ! D12 D(1,3,4,6) -110.8997 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.843630 0.000000 0.000000 2 35 0 0.000000 1.815561 0.000000 3 35 0 0.000000 -1.815561 0.000000 4 13 0 1.843630 0.000000 0.000000 5 17 0 2.885945 0.000000 1.915253 6 17 0 2.885945 0.000000 -1.915253 7 17 0 -2.885945 0.000000 1.915253 8 17 0 -2.885945 0.000000 -1.915253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.587515 0.000000 3 Br 2.587515 3.631121 0.000000 4 Al 3.687260 2.587515 2.587515 0.000000 5 Cl 5.102653 3.910643 3.910643 2.180508 0.000000 6 Cl 5.102653 3.910643 3.910643 2.180508 3.830507 7 Cl 2.180508 3.910643 3.910643 5.102653 5.771889 8 Cl 2.180508 3.910643 3.910643 5.102653 6.927300 6 7 8 6 Cl 0.000000 7 Cl 6.927300 0.000000 8 Cl 5.771889 3.830507 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 13 0 -1.843630 0.000000 0.000000 2 35 0 0.000000 0.000000 -1.815561 3 35 0 0.000000 0.000000 1.815561 4 13 0 1.843630 0.000000 0.000000 5 17 0 2.885945 1.915253 0.000000 6 17 0 2.885945 -1.915253 0.000000 7 17 0 -2.885945 1.915253 0.000000 8 17 0 -2.885945 -1.915253 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4890633 0.2714922 0.2704490 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B3U) (AG) (B2U) (B1G) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B3U) (B1G) (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 -- -0.86299 -0.84950 -0.84027 -0.83933 -0.83923 Alpha occ. eigenvalues -- -0.83587 -0.50780 -0.49296 -0.43906 -0.43277 Alpha occ. eigenvalues -- -0.42542 -0.41379 -0.41377 -0.38890 -0.37643 Alpha occ. eigenvalues -- -0.37582 -0.36426 -0.36328 -0.36143 -0.35757 Alpha occ. eigenvalues -- -0.35620 -0.35293 -0.35068 -0.34866 Alpha virt. eigenvalues -- -0.12496 -0.11596 -0.07113 -0.01789 -0.01422 Alpha virt. eigenvalues -- -0.01052 0.00852 0.01965 0.13816 0.15259 Alpha virt. eigenvalues -- 0.15815 0.17578 0.18778 0.20135 0.43026 Alpha virt. eigenvalues -- 0.44059 0.51497 0.54408 0.55536 0.58420 Alpha virt. eigenvalues -- 0.64506 0.67789 0.68538 0.69190 0.69362 Alpha virt. eigenvalues -- 0.70616 0.71532 0.72664 0.74086 0.76349 Alpha virt. eigenvalues -- 0.77460 0.79488 3.52611 6.13393 7.16084 Alpha virt. eigenvalues -- 7.25598 8.00089 9.00116 18.16818 19.44358 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (B3U)--O (AG)--O (B2U)--O (B1G)--O Eigenvalues -- -0.86299 -0.84950 -0.84027 -0.83933 -0.83923 1 1 Al 1S 0.09262 -0.08397 -0.02831 0.00000 0.00000 2 2S 0.01448 -0.01356 0.01062 0.00000 0.00000 3 3PX 0.01343 0.02941 0.05252 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.06718 -0.06761 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PX 0.00061 -0.01728 -0.01166 0.00000 0.00000 7 4PY 0.00000 0.00000 0.00000 -0.01102 0.01911 8 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 2 Br 1S 0.14703 0.00000 0.12263 0.00000 0.00000 10 2S 0.38674 0.00000 0.32858 0.00000 0.00000 11 3PX 0.00000 0.01066 0.00000 0.00000 0.00000 12 3PY 0.00000 0.00000 0.00000 0.00449 0.00000 13 3PZ 0.04871 0.00000 0.03408 0.00000 0.00000 14 4PX 0.00000 -0.00143 0.00000 0.00000 0.00000 15 4PY 0.00000 0.00000 0.00000 0.00200 0.00000 16 4PZ 0.03479 0.00000 0.02625 0.00000 0.00000 17 3 Br 1S 0.14703 0.00000 0.12263 0.00000 0.00000 18 2S 0.38674 0.00000 0.32858 0.00000 0.00000 19 3PX 0.00000 0.01066 0.00000 0.00000 0.00000 20 3PY 0.00000 0.00000 0.00000 0.00449 0.00000 21 3PZ -0.04871 0.00000 -0.03408 0.00000 0.00000 22 4PX 0.00000 -0.00143 0.00000 0.00000 0.00000 23 4PY 0.00000 0.00000 0.00000 0.00200 0.00000 24 4PZ -0.03479 0.00000 -0.02625 0.00000 0.00000 25 4 Al 1S 0.09262 0.08397 -0.02831 0.00000 0.00000 26 2S 0.01448 0.01356 0.01062 0.00000 0.00000 27 3PX -0.01343 0.02941 -0.05252 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.06718 0.06761 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4PX -0.00061 -0.01728 0.01166 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 -0.01102 -0.01911 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 5 Cl 1S 0.16930 0.28497 -0.23064 0.29323 0.29343 34 2S 0.11448 0.19874 -0.16478 0.20549 0.20867 35 3PX -0.01514 -0.02124 0.01428 -0.02156 -0.02148 36 3PY -0.02553 -0.03930 0.02947 -0.03531 -0.03532 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 4PX -0.01216 -0.01636 0.01301 -0.01489 -0.01543 39 4PY -0.02002 -0.03147 0.02480 -0.02625 -0.02658 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 6 Cl 1S 0.16930 0.28497 -0.23064 -0.29323 -0.29343 42 2S 0.11448 0.19874 -0.16478 -0.20549 -0.20867 43 3PX -0.01514 -0.02124 0.01428 0.02156 0.02148 44 3PY 0.02553 0.03930 -0.02947 -0.03531 -0.03532 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4PX -0.01216 -0.01636 0.01301 0.01489 0.01543 47 4PY 0.02002 0.03147 -0.02480 -0.02625 -0.02658 48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 7 Cl 1S 0.16930 -0.28497 -0.23064 0.29323 -0.29343 50 2S 0.11448 -0.19874 -0.16478 0.20549 -0.20867 51 3PX 0.01514 -0.02124 -0.01428 0.02156 -0.02148 52 3PY -0.02553 0.03930 0.02947 -0.03531 0.03532 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 4PX 0.01216 -0.01636 -0.01301 0.01489 -0.01543 55 4PY -0.02002 0.03147 0.02480 -0.02625 0.02658 56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 8 Cl 1S 0.16930 -0.28497 -0.23064 -0.29323 0.29343 58 2S 0.11448 -0.19874 -0.16478 -0.20549 0.20867 59 3PX 0.01514 -0.02124 -0.01428 -0.02156 0.02148 60 3PY 0.02553 -0.03930 -0.02947 -0.03531 0.03532 61 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PX 0.01216 -0.01636 -0.01301 -0.01489 0.01543 63 4PY 0.02002 -0.03147 -0.02480 -0.02625 0.02658 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (B1U)--O (B3U)--O (AG)--O (B2G)--O (AG)--O Eigenvalues -- -0.83587 -0.50780 -0.49296 -0.43906 -0.43277 1 1 Al 1S 0.00000 0.25409 0.22582 0.00000 -0.07771 2 2S 0.00000 0.20414 0.11706 0.00000 -0.05022 3 3PX 0.00000 0.03797 0.04384 0.00000 0.17664 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 3PZ -0.03467 0.00000 0.00000 0.18257 0.00000 6 4PX 0.00000 0.07332 0.02557 0.00000 0.02930 7 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 4PZ -0.00032 0.00000 0.00000 0.02025 0.00000 9 2 Br 1S 0.20116 0.00000 -0.06785 0.00000 -0.02574 10 2S 0.53761 0.00000 -0.22396 0.00000 -0.07791 11 3PX 0.00000 -0.21342 0.00000 0.32608 0.00000 12 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 3PZ 0.04761 0.00000 0.20234 0.00000 0.21381 14 4PX 0.00000 -0.12673 0.00000 0.28378 0.00000 15 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 4PZ 0.04012 0.00000 0.17168 0.00000 0.18856 17 3 Br 1S -0.20116 0.00000 -0.06785 0.00000 -0.02574 18 2S -0.53761 0.00000 -0.22396 0.00000 -0.07791 19 3PX 0.00000 -0.21342 0.00000 -0.32608 0.00000 20 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 3PZ 0.04761 0.00000 -0.20234 0.00000 -0.21381 22 4PX 0.00000 -0.12673 0.00000 -0.28378 0.00000 23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 4PZ 0.04012 0.00000 -0.17168 0.00000 -0.18856 25 4 Al 1S 0.00000 -0.25409 0.22582 0.00000 -0.07771 26 2S 0.00000 -0.20414 0.11706 0.00000 -0.05022 27 3PX 0.00000 0.03797 -0.04384 0.00000 -0.17664 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ -0.03467 0.00000 0.00000 -0.18257 0.00000 30 4PX 0.00000 0.07332 -0.02557 0.00000 -0.02930 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ -0.00032 0.00000 0.00000 -0.02025 0.00000 33 5 Cl 1S 0.00000 0.09230 -0.07905 0.00000 0.06213 34 2S 0.00000 0.10151 -0.08266 0.00000 0.07411 35 3PX 0.00000 0.06631 -0.06505 0.00000 0.02241 36 3PY 0.00000 0.09661 -0.09457 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-0.00047 0.00000 0.00000 -0.00742 64 4PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 56 57 58 59 60 56 4PZ 0.59591 57 8 Cl 1S 0.00000 0.73203 58 2S 0.00000 0.45671 0.40876 59 3PX 0.00000 0.00000 0.00000 0.51474 60 3PY 0.00000 0.00000 0.00000 0.00000 0.45379 61 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 62 4PX 0.00000 0.00000 0.00000 0.33177 0.00000 63 4PY 0.00000 0.00000 0.00000 0.00000 0.27820 64 4PZ -0.00064 0.00000 0.00000 0.00000 0.00000 61 62 63 64 61 3PZ 0.53597 62 4PX 0.00000 0.52963 63 4PY 0.00000 0.00000 0.42429 64 4PZ 0.35993 0.00000 0.00000 0.59591 Gross orbital populations: 1 1 1 Al 1S 0.59952 2 2S 0.27237 3 3PX 0.34534 4 3PY 0.43625 5 3PZ 0.27820 6 4PX 0.07504 7 4PY 0.03555 8 4PZ 0.08898 9 2 Br 1S 0.48706 10 2S 1.50056 11 3PX 0.85075 12 3PY 1.01131 13 3PZ 0.88742 14 4PX 0.75330 15 4PY 0.92974 16 4PZ 0.82787 17 3 Br 1S 0.48706 18 2S 1.50056 19 3PX 0.85075 20 3PY 1.01131 21 3PZ 0.88742 22 4PX 0.75330 23 4PY 0.92974 24 4PZ 0.82787 25 4 Al 1S 0.59952 26 2S 0.27237 27 3PX 0.34534 28 3PY 0.43625 29 3PZ 0.27820 30 4PX 0.07504 31 4PY 0.03555 32 4PZ 0.08898 33 5 Cl 1S 1.17562 34 2S 0.81249 35 3PX 0.87577 36 3PY 0.79124 37 3PZ 0.90833 38 4PX 0.92602 39 4PY 0.82532 40 4PZ 0.99558 41 6 Cl 1S 1.17562 42 2S 0.81249 43 3PX 0.87577 44 3PY 0.79124 45 3PZ 0.90833 46 4PX 0.92602 47 4PY 0.82532 48 4PZ 0.99558 49 7 Cl 1S 1.17562 50 2S 0.81249 51 3PX 0.87577 52 3PY 0.79124 53 3PZ 0.90833 54 4PX 0.92602 55 4PY 0.82532 56 4PZ 0.99558 57 8 Cl 1S 1.17562 58 2S 0.81249 59 3PX 0.87577 60 3PY 0.79124 61 3PZ 0.90833 62 4PX 0.92602 63 4PY 0.82532 64 4PZ 0.99558 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 1.305496 0.146057 0.146057 -0.077403 -0.002783 -0.002783 2 Br 0.146057 7.070379 -0.051321 0.146057 -0.015790 -0.015790 3 Br 0.146057 -0.051321 7.070379 0.146057 -0.015790 -0.015790 4 Al -0.077403 0.146057 0.146057 1.305496 0.308306 0.308306 5 Cl -0.002783 -0.015790 -0.015790 0.308306 7.048331 -0.011912 6 Cl -0.002783 -0.015790 -0.015790 0.308306 -0.011912 7.048331 7 Cl 0.308306 -0.015790 -0.015790 -0.002783 0.000003 0.000000 8 Cl 0.308306 -0.015790 -0.015790 -0.002783 0.000000 0.000003 7 8 1 Al 0.308306 0.308306 2 Br -0.015790 -0.015790 3 Br -0.015790 -0.015790 4 Al -0.002783 -0.002783 5 Cl 0.000003 0.000000 6 Cl 0.000000 0.000003 7 Cl 7.048331 -0.011912 8 Cl -0.011912 7.048331 Mulliken charges: 1 1 Al 0.868747 2 Br -0.248013 3 Br -0.248013 4 Al 0.868747 5 Cl -0.310367 6 Cl -0.310367 7 Cl -0.310367 8 Cl -0.310367 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.868747 2 Br -0.248013 3 Br -0.248013 4 Al 0.868747 5 Cl -0.310367 6 Cl -0.310367 7 Cl -0.310367 8 Cl -0.310367 Electronic spatial extent (au): = 1689.5810 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= -117.8714 YY= -118.6031 ZZ= -103.0016 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7127 YY= -5.4444 ZZ= 10.1571 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= -3241.8981 YYYY= -1259.4154 ZZZZ= -764.8601 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -833.7504 XXZZ= -604.8238 YYZZ= -332.6691 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.377623650111D+02 E-N=-4.542936563217D+02 KE= 3.284734777872D+01 Symmetry AG KE= 5.912165642326D+00 Symmetry B1G KE= 4.481768423901D+00 Symmetry B2G KE= 2.836328653128D+00 Symmetry B3G KE= 3.081417969631D+00 Symmetry AU KE= 1.744448803293D+00 Symmetry B1U KE= 3.922470875193D+00 Symmetry B2U KE= 5.730185197252D+00 Symmetry B3U KE= 5.138562214001D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.862989 0.420049 2 (B3U)--O -0.849501 0.513256 3 (AG)--O -0.840266 0.517493 4 (B2U)--O -0.839330 0.548644 5 (B1G)--O -0.839229 0.550584 6 (B1U)--O -0.835874 0.476061 7 (B3U)--O -0.507804 0.491129 8 (AG)--O -0.492962 0.522837 9 (B2G)--O -0.439064 0.568994 10 (AG)--O -0.432771 0.666096 11 (B2U)--O -0.425416 0.703774 12 (B3U)--O -0.413795 0.727706 13 (B1G)--O -0.413774 0.806218 14 (B1U)--O -0.388901 0.695458 15 (B2U)--O -0.376431 0.733174 16 (B3G)--O -0.375825 0.679041 17 (B1U)--O -0.364259 0.789716 18 (AG)--O -0.363278 0.829609 19 (B3U)--O -0.361429 0.837190 20 (B2G)--O -0.357565 0.849171 21 (AU)--O -0.356197 0.872224 22 (B1G)--O -0.352928 0.884083 23 (B3G)--O -0.350679 0.861668 24 (B2U)--O -0.348663 0.879501 25 (AG)--V -0.124961 0.801338 26 (B3U)--V -0.115959 0.840192 27 (B1U)--V -0.071127 0.609515 28 (B3U)--V -0.017887 0.643533 29 (B2G)--V -0.014220 0.743383 30 (AG)--V -0.010515 0.696042 31 (B2U)--V 0.008518 0.619445 32 (B1G)--V 0.019654 0.632007 33 (B2G)--V 0.138160 0.467251 34 (B3U)--V 0.152587 0.583194 35 (B1U)--V 0.158154 0.578859 36 (B2U)--V 0.175784 0.775996 37 (AG)--V 0.187779 0.682507 38 (B1G)--V 0.201346 0.735506 39 (AG)--V 0.430260 1.143911 40 (B3G)--V 0.440587 1.205782 41 (B3U)--V 0.514968 1.265754 42 (B1U)--V 0.544082 1.249518 43 (B2U)--V 0.555360 1.241160 44 (B2G)--V 0.584197 1.342160 45 (AU)--V 0.645063 1.637454 46 (B3G)--V 0.677893 1.629413 47 (AG)--V 0.685382 1.610540 48 (B3U)--V 0.691904 1.601028 49 (B1G)--V 0.693616 1.640420 50 (B2U)--V 0.706158 1.655808 51 (B1G)--V 0.715322 1.672123 52 (B2U)--V 0.726642 1.676525 53 (AG)--V 0.740861 1.698505 54 (B1U)--V 0.763493 1.693020 55 (B3U)--V 0.774603 1.715769 56 (B2G)--V 0.794879 1.683139 57 (AG)--V 3.526114 1.244325 58 (B3U)--V 6.133930 2.069345 59 (AG)--V 7.160842 2.761649 60 (B2U)--V 7.255977 2.770619 61 (B1G)--V 8.000891 2.957482 62 (B3U)--V 9.001156 2.642802 63 (B1U)--V 18.168184 4.296348 64 (AG)--V 19.443582 4.403883 Total kinetic energy from orbitals= 3.284734777872D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: bridging_br_opt Storage needed: 12574 in NPA, 16648 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Val( 3S) 0.71463 -0.21482 2 Al 1 S Ryd( 4S) 0.00060 4.32133 3 Al 1 px Val( 3p) 0.34270 -0.06072 4 Al 1 px Ryd( 4p) 0.00739 0.26598 5 Al 1 py Val( 3p) 0.32656 0.00608 6 Al 1 py Ryd( 4p) 0.01263 0.25960 7 Al 1 pz Val( 3p) 0.32917 -0.10099 8 Al 1 pz Ryd( 4p) 0.00552 0.19953 9 Br 2 S Val( 4S) 1.88383 -0.77250 10 Br 2 S Ryd( 5S) 0.00006 18.54088 11 Br 2 px Val( 4p) 1.69912 -0.37068 12 Br 2 px Ryd( 5p) 0.00040 1.08896 13 Br 2 py Val( 4p) 1.95462 -0.36578 14 Br 2 py Ryd( 5p) 0.00028 0.55438 15 Br 2 pz Val( 4p) 1.79645 -0.38363 16 Br 2 pz Ryd( 5p) 0.00018 0.58799 17 Br 3 S Val( 4S) 1.88383 -0.77250 18 Br 3 S Ryd( 5S) 0.00006 18.54088 19 Br 3 px Val( 4p) 1.69912 -0.37068 20 Br 3 px Ryd( 5p) 0.00040 1.08896 21 Br 3 py Val( 4p) 1.95462 -0.36578 22 Br 3 py Ryd( 5p) 0.00028 0.55438 23 Br 3 pz Val( 4p) 1.79645 -0.38363 24 Br 3 pz Ryd( 5p) 0.00018 0.58799 25 Al 4 S Val( 3S) 0.71463 -0.21482 26 Al 4 S Ryd( 4S) 0.00060 4.32133 27 Al 4 px Val( 3p) 0.34270 -0.06072 28 Al 4 px Ryd( 4p) 0.00739 0.26598 29 Al 4 py Val( 3p) 0.32656 0.00608 30 Al 4 py Ryd( 4p) 0.01263 0.25960 31 Al 4 pz Val( 3p) 0.32917 -0.10099 32 Al 4 pz Ryd( 4p) 0.00552 0.19953 33 Cl 5 S Val( 3S) 1.90154 -0.77080 34 Cl 5 S Ryd( 4S) 0.00008 7.25335 35 Cl 5 px Val( 3p) 1.87493 -0.35132 36 Cl 5 px Ryd( 4p) 0.00013 0.92695 37 Cl 5 py Val( 3p) 1.76401 -0.36624 38 Cl 5 py Ryd( 4p) 0.00027 0.88825 39 Cl 5 pz Val( 3p) 1.92185 -0.34954 40 Cl 5 pz Ryd( 4p) 0.00012 0.71013 41 Cl 6 S Val( 3S) 1.90154 -0.77080 42 Cl 6 S Ryd( 4S) 0.00008 7.25335 43 Cl 6 px Val( 3p) 1.87493 -0.35132 44 Cl 6 px Ryd( 4p) 0.00013 0.92695 45 Cl 6 py Val( 3p) 1.76401 -0.36624 46 Cl 6 py Ryd( 4p) 0.00027 0.88825 47 Cl 6 pz Val( 3p) 1.92185 -0.34954 48 Cl 6 pz Ryd( 4p) 0.00012 0.71013 49 Cl 7 S Val( 3S) 1.90154 -0.77080 50 Cl 7 S Ryd( 4S) 0.00008 7.25335 51 Cl 7 px Val( 3p) 1.87493 -0.35132 52 Cl 7 px Ryd( 4p) 0.00013 0.92695 53 Cl 7 py Val( 3p) 1.76401 -0.36624 54 Cl 7 py Ryd( 4p) 0.00027 0.88825 55 Cl 7 pz Val( 3p) 1.92185 -0.34954 56 Cl 7 pz Ryd( 4p) 0.00012 0.71013 57 Cl 8 S Val( 3S) 1.90154 -0.77080 58 Cl 8 S Ryd( 4S) 0.00008 7.25335 59 Cl 8 px Val( 3p) 1.87493 -0.35132 60 Cl 8 px Ryd( 4p) 0.00013 0.92695 61 Cl 8 py Val( 3p) 1.76401 -0.36624 62 Cl 8 py Ryd( 4p) 0.00027 0.88825 63 Cl 8 pz Val( 3p) 1.92185 -0.34954 64 Cl 8 pz Ryd( 4p) 0.00012 0.71013 [116 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.26080 10.00000 1.71306 0.02614 11.73920 Br 2 -0.33494 28.00000 7.33401 0.00093 35.33494 Br 3 -0.33494 28.00000 7.33401 0.00093 35.33494 Al 4 1.26080 10.00000 1.71306 0.02614 11.73920 Cl 5 -0.46293 10.00000 7.46233 0.00060 17.46293 Cl 6 -0.46293 10.00000 7.46233 0.00060 17.46293 Cl 7 -0.46293 10.00000 7.46233 0.00060 17.46293 Cl 8 -0.46293 10.00000 7.46233 0.00060 17.46293 ======================================================================= * Total * 0.00000 116.00000 47.94346 0.05654 164.00000 Natural Population -------------------------------------------------------- Effective Core 116.00000 Valence 47.94346 ( 99.8822% of 48) Natural Minimal Basis 163.94346 ( 99.9655% of 164) Natural Rydberg Basis 0.05654 ( 0.0345% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.71)3p( 1.00)4p( 0.03) Br 2 [core]4S( 1.88)4p( 5.45) Br 3 [core]4S( 1.88)4p( 5.45) Al 4 [core]3S( 0.71)3p( 1.00)4p( 0.03) Cl 5 [core]3S( 1.90)3p( 5.56) Cl 6 [core]3S( 1.90)3p( 5.56) Cl 7 [core]3S( 1.90)3p( 5.56) Cl 8 [core]3S( 1.90)3p( 5.56) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 162.87702 1.12298 0 8 0 16 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 116.00000 Valence Lewis 46.87702 ( 97.660% of 48) ================== ============================ Total Lewis 162.87702 ( 99.315% of 164) ----------------------------------------------------- Valence non-Lewis 1.05963 ( 0.646% of 164) Rydberg non-Lewis 0.06334 ( 0.039% of 164) ================== ============================ Total non-Lewis 1.12298 ( 0.685% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95590) BD ( 1)Al 1 -Br 2 ( 14.36%) 0.3789*Al 1 s( 18.89%)p 4.29( 81.11%) -0.4344 0.0123 -0.5576 -0.0132 0.0000 0.0000 0.7056 0.0463 ( 85.64%) 0.9254*Br 2 s( 17.28%)p 4.79( 82.72%) -0.4157 -0.0001 0.7071 -0.0001 0.0000 0.0000 -0.5720 -0.0012 2. (1.95590) BD ( 1)Al 1 -Br 3 ( 14.36%) 0.3789*Al 1 s( 18.89%)p 4.29( 81.11%) -0.4344 0.0123 -0.5576 -0.0132 0.0000 0.0000 -0.7056 -0.0463 ( 85.64%) 0.9254*Br 3 s( 17.28%)p 4.79( 82.72%) -0.4157 -0.0001 0.7071 -0.0001 0.0000 0.0000 0.5720 0.0012 3. (1.96605) BD ( 1)Al 1 -Cl 7 ( 17.82%) 0.4221*Al 1 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 -0.4333 -0.0379 0.7037 0.0696 0.0000 0.0000 ( 82.18%) 0.9066*Cl 7 s( 22.24%)p 3.50( 77.76%) 0.4716 0.0004 0.4343 0.0048 -0.7674 -0.0072 0.0000 0.0000 4. (1.96605) BD ( 1)Al 1 -Cl 8 ( 17.82%) 0.4221*Al 1 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 -0.4333 -0.0379 -0.7037 -0.0696 0.0000 0.0000 ( 82.18%) 0.9066*Cl 8 s( 22.24%)p 3.50( 77.76%) 0.4716 0.0004 0.4343 0.0048 0.7674 0.0072 0.0000 0.0000 5. (1.95590) BD ( 1)Br 2 -Al 4 ( 85.64%) 0.9254*Br 2 s( 17.28%)p 4.79( 82.72%) 0.4157 0.0001 0.7071 -0.0001 0.0000 0.0000 0.5720 0.0012 ( 14.36%) 0.3789*Al 4 s( 18.89%)p 4.29( 81.11%) 0.4344 -0.0123 -0.5576 -0.0132 0.0000 0.0000 -0.7056 -0.0463 6. (1.95590) BD ( 1)Br 3 -Al 4 ( 85.64%) 0.9254*Br 3 s( 17.28%)p 4.79( 82.72%) 0.4157 0.0001 0.7071 -0.0001 0.0000 0.0000 -0.5720 -0.0012 ( 14.36%) 0.3789*Al 4 s( 18.89%)p 4.29( 81.11%) 0.4344 -0.0123 -0.5576 -0.0132 0.0000 0.0000 0.7056 0.0463 7. (1.96605) BD ( 1)Al 4 -Cl 5 ( 17.82%) 0.4221*Al 4 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 0.4333 0.0379 0.7037 0.0696 0.0000 0.0000 ( 82.18%) 0.9066*Cl 5 s( 22.24%)p 3.50( 77.76%) 0.4716 0.0004 -0.4343 -0.0048 -0.7674 -0.0072 0.0000 0.0000 8. (1.96605) BD ( 1)Al 4 -Cl 6 ( 17.82%) 0.4221*Al 4 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 0.4333 0.0379 -0.7037 -0.0696 0.0000 0.0000 ( 82.18%) 0.9066*Cl 6 s( 22.24%)p 3.50( 77.76%) 0.4716 0.0004 -0.4343 -0.0048 0.7674 0.0072 0.0000 0.0000 9. (1.98115) LP ( 1)Br 2 s( 65.43%)p 0.53( 34.57%) 0.8089 0.0005 0.0000 0.0000 0.0000 0.0000 -0.5880 0.0036 10. (1.95464) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0036 0.0000 0.0000 11. (1.98115) LP ( 1)Br 3 s( 65.43%)p 0.53( 34.57%) 0.8089 0.0005 0.0000 0.0000 0.0000 0.0000 0.5880 -0.0036 12. (1.95464) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0036 0.0000 0.0000 13. (1.97847) LP ( 1)Cl 5 s( 77.56%)p 0.29( 22.44%) 0.8807 -0.0004 0.1879 0.0006 0.4348 -0.0003 0.0000 0.0000 14. (1.92906) LP ( 2)Cl 5 s( 0.20%)p99.99( 99.80%) 0.0447 -0.0004 0.8809 -0.0020 -0.4712 0.0015 0.0000 0.0000 15. (1.92187) LP ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0036 16. (1.97847) LP ( 1)Cl 6 s( 77.56%)p 0.29( 22.44%) 0.8807 -0.0004 0.1879 0.0006 -0.4348 0.0003 0.0000 0.0000 17. (1.92906) LP ( 2)Cl 6 s( 0.20%)p99.99( 99.80%) 0.0447 -0.0004 0.8809 -0.0020 0.4712 -0.0015 0.0000 0.0000 18. (1.92187) LP ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0036 19. (1.97847) LP ( 1)Cl 7 s( 77.56%)p 0.29( 22.44%) 0.8807 -0.0004 -0.1879 -0.0006 0.4348 -0.0003 0.0000 0.0000 20. (1.92906) LP ( 2)Cl 7 s( 0.20%)p99.99( 99.80%) 0.0447 -0.0004 -0.8809 0.0020 -0.4712 0.0015 0.0000 0.0000 21. (1.92187) LP ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0036 22. (1.97847) LP ( 1)Cl 8 s( 77.56%)p 0.29( 22.44%) 0.8807 -0.0004 -0.1879 -0.0006 -0.4348 0.0003 0.0000 0.0000 23. (1.92906) LP ( 2)Cl 8 s( 0.20%)p99.99( 99.80%) 0.0447 -0.0004 -0.8809 0.0020 0.4712 -0.0015 0.0000 0.0000 24. (1.92187) LP ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0036 25. (0.01431) RY*( 1)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0985 0.9951 0.0000 0.0000 26. (0.00816) RY*( 2)Al 1 s( 1.43%)p69.06( 98.57%) -0.0304 0.1155 0.0498 -0.9916 0.0000 0.0000 0.0000 0.0000 27. (0.00686) RY*( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0655 0.9979 28. (0.00056) RY*( 4)Al 1 s( 98.62%)p 0.01( 1.38%) 0.0054 0.9931 0.0150 0.1163 0.0000 0.0000 0.0000 0.0000 29. (0.00040) RY*( 1)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 1.0000 0.0000 0.0000 0.0000 0.0000 30. (0.00026) RY*( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0036 1.0000 0.0000 0.0000 31. (0.00020) RY*( 3)Br 2 s( 22.33%)p 3.48( 77.67%) -0.0037 0.4725 0.0000 0.0000 0.0000 0.0000 0.0008 0.8813 32. (0.00002) RY*( 4)Br 2 s( 77.67%)p 0.29( 22.33%) 33. (0.00040) RY*( 1)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 1.0000 0.0000 0.0000 0.0000 0.0000 34. (0.00026) RY*( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0036 1.0000 0.0000 0.0000 35. (0.00020) RY*( 3)Br 3 s( 22.33%)p 3.48( 77.67%) -0.0037 0.4725 0.0000 0.0000 0.0000 0.0000 -0.0008 -0.8813 36. (0.00002) RY*( 4)Br 3 s( 77.67%)p 0.29( 22.33%) 37. (0.01431) RY*( 1)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0985 0.9951 0.0000 0.0000 38. (0.00816) RY*( 2)Al 4 s( 1.43%)p69.06( 98.57%) -0.0304 0.1155 -0.0498 0.9916 0.0000 0.0000 0.0000 0.0000 39. (0.00686) RY*( 3)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0655 0.9979 40. (0.00056) RY*( 4)Al 4 s( 98.62%)p 0.01( 1.38%) 0.0054 0.9931 -0.0150 -0.1163 0.0000 0.0000 0.0000 0.0000 41. (0.00024) RY*( 1)Cl 5 s( 12.60%)p 6.94( 87.40%) 0.0039 0.3550 -0.0035 0.4711 -0.0060 0.8074 0.0000 0.0000 42. (0.00009) RY*( 2)Cl 5 s( 42.12%)p 1.37( 57.88%) 43. (0.00010) RY*( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 44. (0.00003) RY*( 4)Cl 5 s( 45.28%)p 1.21( 54.72%) 45. (0.00024) RY*( 1)Cl 6 s( 12.60%)p 6.94( 87.40%) 0.0039 0.3550 -0.0035 0.4711 0.0060 -0.8074 0.0000 0.0000 46. (0.00009) RY*( 2)Cl 6 s( 42.12%)p 1.37( 57.88%) 47. (0.00010) RY*( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 48. (0.00003) RY*( 4)Cl 6 s( 45.28%)p 1.21( 54.72%) 49. (0.00024) RY*( 1)Cl 7 s( 12.60%)p 6.94( 87.40%) 0.0039 0.3550 0.0035 -0.4711 -0.0060 0.8074 0.0000 0.0000 50. (0.00009) RY*( 2)Cl 7 s( 42.12%)p 1.37( 57.88%) 51. (0.00010) RY*( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 52. (0.00003) RY*( 4)Cl 7 s( 45.28%)p 1.21( 54.72%) 53. (0.00024) RY*( 1)Cl 8 s( 12.60%)p 6.94( 87.40%) 0.0039 0.3550 0.0035 -0.4711 0.0060 -0.8074 0.0000 0.0000 54. (0.00009) RY*( 2)Cl 8 s( 42.12%)p 1.37( 57.88%) 55. (0.00010) RY*( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 56. (0.00003) RY*( 4)Cl 8 s( 45.28%)p 1.21( 54.72%) 57. (0.16785) BD*( 1)Al 1 -Br 2 ( 85.64%) 0.9254*Al 1 s( 18.89%)p 4.29( 81.11%) -0.4344 0.0123 -0.5576 -0.0132 0.0000 0.0000 0.7056 0.0463 ( 14.36%) -0.3789*Br 2 s( 17.28%)p 4.79( 82.72%) -0.4157 -0.0001 0.7071 -0.0001 0.0000 0.0000 -0.5720 -0.0012 58. (0.16785) BD*( 1)Al 1 -Br 3 ( 85.64%) 0.9254*Al 1 s( 18.89%)p 4.29( 81.11%) -0.4344 0.0123 -0.5576 -0.0132 0.0000 0.0000 -0.7056 -0.0463 ( 14.36%) -0.3789*Br 3 s( 17.28%)p 4.79( 82.72%) -0.4157 -0.0001 0.7071 -0.0001 0.0000 0.0000 0.5720 0.0012 59. (0.09705) BD*( 1)Al 1 -Cl 7 ( 82.18%) 0.9066*Al 1 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 -0.4333 -0.0379 0.7037 0.0696 0.0000 0.0000 ( 17.82%) -0.4221*Cl 7 s( 22.24%)p 3.50( 77.76%) 0.4716 0.0004 0.4343 0.0048 -0.7674 -0.0072 0.0000 0.0000 60. (0.09705) BD*( 1)Al 1 -Cl 8 ( 82.18%) 0.9066*Al 1 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 -0.4333 -0.0379 -0.7037 -0.0696 0.0000 0.0000 ( 17.82%) -0.4221*Cl 8 s( 22.24%)p 3.50( 77.76%) 0.4716 0.0004 0.4343 0.0048 0.7674 0.0072 0.0000 0.0000 61. (0.16785) BD*( 1)Br 2 -Al 4 ( 14.36%) 0.3789*Br 2 s( 17.28%)p 4.79( 82.72%) -0.4157 -0.0001 -0.7071 0.0001 0.0000 0.0000 -0.5720 -0.0012 ( 85.64%) -0.9254*Al 4 s( 18.89%)p 4.29( 81.11%) -0.4344 0.0123 0.5576 0.0132 0.0000 0.0000 0.7056 0.0463 62. (0.16785) BD*( 1)Br 3 -Al 4 ( 14.36%) 0.3789*Br 3 s( 17.28%)p 4.79( 82.72%) -0.4157 -0.0001 -0.7071 0.0001 0.0000 0.0000 0.5720 0.0012 ( 85.64%) -0.9254*Al 4 s( 18.89%)p 4.29( 81.11%) -0.4344 0.0123 0.5576 0.0132 0.0000 0.0000 -0.7056 -0.0463 63. (0.09705) BD*( 1)Al 4 -Cl 5 ( 82.18%) 0.9066*Al 4 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 0.4333 0.0379 0.7037 0.0696 0.0000 0.0000 ( 17.82%) -0.4221*Cl 5 s( 22.24%)p 3.50( 77.76%) 0.4716 0.0004 -0.4343 -0.0048 -0.7674 -0.0072 0.0000 0.0000 64. (0.09705) BD*( 1)Al 4 -Cl 6 ( 82.18%) 0.9066*Al 4 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 0.4333 0.0379 -0.7037 -0.0696 0.0000 0.0000 ( 17.82%) -0.4221*Cl 6 s( 22.24%)p 3.50( 77.76%) 0.4716 0.0004 -0.4343 -0.0048 0.7674 0.0072 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Br 2 134.6 0.0 142.8 0.0 8.2 51.0 180.0 5.5 2. BD ( 1)Al 1 -Br 3 45.4 0.0 37.2 0.0 8.2 129.0 180.0 5.5 3. BD ( 1)Al 1 -Cl 7 90.0 118.6 90.0 121.4 2.8 -- -- -- 4. BD ( 1)Al 1 -Cl 8 90.0 241.4 90.0 238.6 2.8 -- -- -- 5. BD ( 1)Br 2 -Al 4 45.4 0.0 51.0 0.0 5.5 142.8 180.0 8.2 6. BD ( 1)Br 3 -Al 4 134.6 0.0 129.0 0.0 5.5 37.2 180.0 8.2 7. BD ( 1)Al 4 -Cl 5 90.0 61.4 90.0 58.6 2.8 -- -- -- 8. BD ( 1)Al 4 -Cl 6 90.0 298.6 90.0 301.4 2.8 -- -- -- 9. LP ( 1)Br 2 -- -- 180.0 0.0 -- -- -- -- 10. LP ( 2)Br 2 -- -- 90.0 90.0 -- -- -- -- 11. LP ( 1)Br 3 -- -- 0.0 0.0 -- -- -- -- 12. LP ( 2)Br 3 -- -- 90.0 90.0 -- -- -- -- 14. LP ( 2)Cl 5 -- -- 90.0 331.9 -- -- -- -- 15. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 17. LP ( 2)Cl 6 -- -- 90.0 28.1 -- -- -- -- 18. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 20. LP ( 2)Cl 7 -- -- 90.0 208.1 -- -- -- -- 21. LP ( 3)Cl 7 -- -- 0.0 0.0 -- -- -- -- 23. LP ( 2)Cl 8 -- -- 90.0 151.9 -- -- -- -- 24. LP ( 3)Cl 8 -- -- 0.0 0.0 -- -- -- -- 57. BD*( 1)Al 1 -Br 2 134.6 0.0 142.8 0.0 8.2 51.0 180.0 5.5 58. BD*( 1)Al 1 -Br 3 45.4 0.0 37.2 0.0 8.2 129.0 180.0 5.5 61. BD*( 1)Br 2 -Al 4 45.4 0.0 51.0 0.0 5.5 142.8 180.0 8.2 62. BD*( 1)Br 3 -Al 4 134.6 0.0 129.0 0.0 5.5 37.2 180.0 8.2 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Br 2 / 28. RY*( 4)Al 1 0.55 4.88 0.047 1. BD ( 1)Al 1 -Br 2 / 38. RY*( 2)Al 4 0.60 0.79 0.019 1. BD ( 1)Al 1 -Br 2 / 57. BD*( 1)Al 1 -Br 2 0.54 0.49 0.015 1. BD ( 1)Al 1 -Br 2 / 58. BD*( 1)Al 1 -Br 3 4.00 0.49 0.041 1. BD ( 1)Al 1 -Br 2 / 59. BD*( 1)Al 1 -Cl 7 2.33 0.59 0.034 1. BD ( 1)Al 1 -Br 2 / 60. BD*( 1)Al 1 -Cl 8 2.33 0.59 0.034 1. BD ( 1)Al 1 -Br 2 / 62. BD*( 1)Br 3 -Al 4 1.33 0.49 0.023 1. BD ( 1)Al 1 -Br 2 / 63. BD*( 1)Al 4 -Cl 5 0.68 0.59 0.018 1. BD ( 1)Al 1 -Br 2 / 64. BD*( 1)Al 4 -Cl 6 0.68 0.59 0.018 2. BD ( 1)Al 1 -Br 3 / 28. RY*( 4)Al 1 0.55 4.88 0.047 2. BD ( 1)Al 1 -Br 3 / 38. RY*( 2)Al 4 0.60 0.79 0.019 2. BD ( 1)Al 1 -Br 3 / 57. BD*( 1)Al 1 -Br 2 4.00 0.49 0.041 2. BD ( 1)Al 1 -Br 3 / 58. BD*( 1)Al 1 -Br 3 0.54 0.49 0.015 2. BD ( 1)Al 1 -Br 3 / 59. BD*( 1)Al 1 -Cl 7 2.33 0.59 0.034 2. BD ( 1)Al 1 -Br 3 / 60. BD*( 1)Al 1 -Cl 8 2.33 0.59 0.034 2. BD ( 1)Al 1 -Br 3 / 61. BD*( 1)Br 2 -Al 4 1.33 0.49 0.023 2. BD ( 1)Al 1 -Br 3 / 63. BD*( 1)Al 4 -Cl 5 0.68 0.59 0.018 2. BD ( 1)Al 1 -Br 3 / 64. BD*( 1)Al 4 -Cl 6 0.68 0.59 0.018 3. BD ( 1)Al 1 -Cl 7 / 28. RY*( 4)Al 1 0.53 4.94 0.046 3. BD ( 1)Al 1 -Cl 7 / 57. BD*( 1)Al 1 -Br 2 2.81 0.55 0.037 3. BD ( 1)Al 1 -Cl 7 / 58. BD*( 1)Al 1 -Br 3 2.81 0.55 0.037 3. BD ( 1)Al 1 -Cl 7 / 60. BD*( 1)Al 1 -Cl 8 2.42 0.66 0.036 4. BD ( 1)Al 1 -Cl 8 / 28. RY*( 4)Al 1 0.53 4.94 0.046 4. BD ( 1)Al 1 -Cl 8 / 57. BD*( 1)Al 1 -Br 2 2.81 0.55 0.037 4. BD ( 1)Al 1 -Cl 8 / 58. BD*( 1)Al 1 -Br 3 2.81 0.55 0.037 4. BD ( 1)Al 1 -Cl 8 / 59. BD*( 1)Al 1 -Cl 7 2.42 0.66 0.036 5. BD ( 1)Br 2 -Al 4 / 26. RY*( 2)Al 1 0.60 0.79 0.019 5. BD ( 1)Br 2 -Al 4 / 40. RY*( 4)Al 4 0.55 4.88 0.047 5. BD ( 1)Br 2 -Al 4 / 58. BD*( 1)Al 1 -Br 3 1.33 0.49 0.023 5. BD ( 1)Br 2 -Al 4 / 59. BD*( 1)Al 1 -Cl 7 0.68 0.59 0.018 5. BD ( 1)Br 2 -Al 4 / 60. BD*( 1)Al 1 -Cl 8 0.68 0.59 0.018 5. BD ( 1)Br 2 -Al 4 / 61. BD*( 1)Br 2 -Al 4 0.54 0.49 0.015 5. BD ( 1)Br 2 -Al 4 / 62. BD*( 1)Br 3 -Al 4 4.00 0.49 0.041 5. BD ( 1)Br 2 -Al 4 / 63. BD*( 1)Al 4 -Cl 5 2.33 0.59 0.034 5. BD ( 1)Br 2 -Al 4 / 64. BD*( 1)Al 4 -Cl 6 2.33 0.59 0.034 6. BD ( 1)Br 3 -Al 4 / 26. RY*( 2)Al 1 0.60 0.79 0.019 6. BD ( 1)Br 3 -Al 4 / 40. RY*( 4)Al 4 0.55 4.88 0.047 6. BD ( 1)Br 3 -Al 4 / 57. BD*( 1)Al 1 -Br 2 1.33 0.49 0.023 6. BD ( 1)Br 3 -Al 4 / 59. BD*( 1)Al 1 -Cl 7 0.68 0.59 0.018 6. BD ( 1)Br 3 -Al 4 / 60. BD*( 1)Al 1 -Cl 8 0.68 0.59 0.018 6. BD ( 1)Br 3 -Al 4 / 61. BD*( 1)Br 2 -Al 4 4.00 0.49 0.041 6. BD ( 1)Br 3 -Al 4 / 62. BD*( 1)Br 3 -Al 4 0.54 0.49 0.015 6. BD ( 1)Br 3 -Al 4 / 63. BD*( 1)Al 4 -Cl 5 2.33 0.59 0.034 6. BD ( 1)Br 3 -Al 4 / 64. BD*( 1)Al 4 -Cl 6 2.33 0.59 0.034 7. BD ( 1)Al 4 -Cl 5 / 40. RY*( 4)Al 4 0.53 4.94 0.046 7. BD ( 1)Al 4 -Cl 5 / 61. BD*( 1)Br 2 -Al 4 2.81 0.55 0.037 7. BD ( 1)Al 4 -Cl 5 / 62. BD*( 1)Br 3 -Al 4 2.81 0.55 0.037 7. BD ( 1)Al 4 -Cl 5 / 64. BD*( 1)Al 4 -Cl 6 2.42 0.66 0.036 8. BD ( 1)Al 4 -Cl 6 / 40. RY*( 4)Al 4 0.53 4.94 0.046 8. BD ( 1)Al 4 -Cl 6 / 61. BD*( 1)Br 2 -Al 4 2.81 0.55 0.037 8. BD ( 1)Al 4 -Cl 6 / 62. BD*( 1)Br 3 -Al 4 2.81 0.55 0.037 8. BD ( 1)Al 4 -Cl 6 / 63. BD*( 1)Al 4 -Cl 5 2.42 0.66 0.036 9. LP ( 1)Br 2 / 27. RY*( 3)Al 1 1.27 0.82 0.029 9. LP ( 1)Br 2 / 31. RY*( 3)Br 2 0.51 6.03 0.050 9. LP ( 1)Br 2 / 39. RY*( 3)Al 4 1.27 0.82 0.029 10. LP ( 2)Br 2 / 42. RY*( 2)Cl 5 0.54 3.74 0.041 10. LP ( 2)Br 2 / 46. RY*( 2)Cl 6 0.54 3.74 0.041 10. LP ( 2)Br 2 / 50. RY*( 2)Cl 7 0.54 3.74 0.041 10. LP ( 2)Br 2 / 54. RY*( 2)Cl 8 0.54 3.74 0.041 10. LP ( 2)Br 2 / 59. BD*( 1)Al 1 -Cl 7 3.58 0.42 0.035 10. LP ( 2)Br 2 / 60. BD*( 1)Al 1 -Cl 8 3.58 0.42 0.035 10. LP ( 2)Br 2 / 63. BD*( 1)Al 4 -Cl 5 3.58 0.42 0.035 10. LP ( 2)Br 2 / 64. BD*( 1)Al 4 -Cl 6 3.58 0.42 0.035 11. LP ( 1)Br 3 / 27. RY*( 3)Al 1 1.27 0.82 0.029 11. LP ( 1)Br 3 / 35. RY*( 3)Br 3 0.51 6.03 0.050 11. LP ( 1)Br 3 / 39. RY*( 3)Al 4 1.27 0.82 0.029 12. LP ( 2)Br 3 / 42. RY*( 2)Cl 5 0.54 3.74 0.041 12. LP ( 2)Br 3 / 46. RY*( 2)Cl 6 0.54 3.74 0.041 12. LP ( 2)Br 3 / 50. RY*( 2)Cl 7 0.54 3.74 0.041 12. LP ( 2)Br 3 / 54. RY*( 2)Cl 8 0.54 3.74 0.041 12. LP ( 2)Br 3 / 59. BD*( 1)Al 1 -Cl 7 3.58 0.42 0.035 12. LP ( 2)Br 3 / 60. BD*( 1)Al 1 -Cl 8 3.58 0.42 0.035 12. LP ( 2)Br 3 / 63. BD*( 1)Al 4 -Cl 5 3.58 0.42 0.035 12. LP ( 2)Br 3 / 64. BD*( 1)Al 4 -Cl 6 3.58 0.42 0.035 13. LP ( 1)Cl 5 / 37. RY*( 1)Al 4 3.44 0.93 0.050 13. LP ( 1)Cl 5 / 38. RY*( 2)Al 4 1.03 0.91 0.027 13. LP ( 1)Cl 5 / 40. RY*( 4)Al 4 0.73 5.00 0.054 13. LP ( 1)Cl 5 / 46. RY*( 2)Cl 6 0.50 4.04 0.040 13. LP ( 1)Cl 5 / 64. BD*( 1)Al 4 -Cl 6 1.37 0.72 0.029 14. LP ( 2)Cl 5 / 38. RY*( 2)Al 4 0.53 0.60 0.016 14. LP ( 2)Cl 5 / 48. RY*( 4)Cl 6 0.70 3.60 0.046 14. LP ( 2)Cl 5 / 61. BD*( 1)Br 2 -Al 4 4.98 0.30 0.035 14. LP ( 2)Cl 5 / 62. BD*( 1)Br 3 -Al 4 4.98 0.30 0.035 14. LP ( 2)Cl 5 / 64. BD*( 1)Al 4 -Cl 6 7.90 0.41 0.051 15. LP ( 3)Cl 5 / 61. BD*( 1)Br 2 -Al 4 7.47 0.30 0.043 15. LP ( 3)Cl 5 / 62. BD*( 1)Br 3 -Al 4 7.47 0.30 0.043 16. LP ( 1)Cl 6 / 37. RY*( 1)Al 4 3.44 0.93 0.050 16. LP ( 1)Cl 6 / 38. RY*( 2)Al 4 1.03 0.91 0.027 16. LP ( 1)Cl 6 / 40. RY*( 4)Al 4 0.73 5.00 0.054 16. LP ( 1)Cl 6 / 42. RY*( 2)Cl 5 0.50 4.04 0.040 16. LP ( 1)Cl 6 / 63. BD*( 1)Al 4 -Cl 5 1.37 0.72 0.029 17. LP ( 2)Cl 6 / 38. RY*( 2)Al 4 0.53 0.60 0.016 17. LP ( 2)Cl 6 / 44. RY*( 4)Cl 5 0.70 3.60 0.046 17. LP ( 2)Cl 6 / 61. BD*( 1)Br 2 -Al 4 4.98 0.30 0.035 17. LP ( 2)Cl 6 / 62. BD*( 1)Br 3 -Al 4 4.98 0.30 0.035 17. LP ( 2)Cl 6 / 63. BD*( 1)Al 4 -Cl 5 7.90 0.41 0.051 18. LP ( 3)Cl 6 / 61. BD*( 1)Br 2 -Al 4 7.47 0.30 0.043 18. LP ( 3)Cl 6 / 62. BD*( 1)Br 3 -Al 4 7.47 0.30 0.043 19. LP ( 1)Cl 7 / 25. RY*( 1)Al 1 3.44 0.93 0.050 19. LP ( 1)Cl 7 / 26. RY*( 2)Al 1 1.03 0.91 0.027 19. LP ( 1)Cl 7 / 28. RY*( 4)Al 1 0.73 5.00 0.054 19. LP ( 1)Cl 7 / 54. RY*( 2)Cl 8 0.50 4.04 0.040 19. LP ( 1)Cl 7 / 60. BD*( 1)Al 1 -Cl 8 1.37 0.72 0.029 20. LP ( 2)Cl 7 / 26. RY*( 2)Al 1 0.53 0.60 0.016 20. LP ( 2)Cl 7 / 56. RY*( 4)Cl 8 0.70 3.60 0.046 20. LP ( 2)Cl 7 / 57. BD*( 1)Al 1 -Br 2 4.98 0.30 0.035 20. LP ( 2)Cl 7 / 58. BD*( 1)Al 1 -Br 3 4.98 0.30 0.035 20. LP ( 2)Cl 7 / 60. BD*( 1)Al 1 -Cl 8 7.90 0.41 0.051 21. LP ( 3)Cl 7 / 57. BD*( 1)Al 1 -Br 2 7.47 0.30 0.043 21. LP ( 3)Cl 7 / 58. BD*( 1)Al 1 -Br 3 7.47 0.30 0.043 22. LP ( 1)Cl 8 / 25. RY*( 1)Al 1 3.44 0.93 0.050 22. LP ( 1)Cl 8 / 26. RY*( 2)Al 1 1.03 0.91 0.027 22. LP ( 1)Cl 8 / 28. RY*( 4)Al 1 0.73 5.00 0.054 22. LP ( 1)Cl 8 / 50. RY*( 2)Cl 7 0.50 4.04 0.040 22. LP ( 1)Cl 8 / 59. BD*( 1)Al 1 -Cl 7 1.37 0.72 0.029 23. LP ( 2)Cl 8 / 26. RY*( 2)Al 1 0.53 0.60 0.016 23. LP ( 2)Cl 8 / 52. RY*( 4)Cl 7 0.70 3.60 0.046 23. LP ( 2)Cl 8 / 57. BD*( 1)Al 1 -Br 2 4.98 0.30 0.035 23. LP ( 2)Cl 8 / 58. BD*( 1)Al 1 -Br 3 4.98 0.30 0.035 23. LP ( 2)Cl 8 / 59. BD*( 1)Al 1 -Cl 7 7.90 0.41 0.051 24. LP ( 3)Cl 8 / 57. BD*( 1)Al 1 -Br 2 7.47 0.30 0.043 24. LP ( 3)Cl 8 / 58. BD*( 1)Al 1 -Br 3 7.47 0.30 0.043 57. BD*( 1)Al 1 -Br 2 / 28. RY*( 4)Al 1 1.38 4.39 0.239 57. BD*( 1)Al 1 -Br 2 / 29. RY*( 1)Br 2 1.44 1.14 0.124 57. BD*( 1)Al 1 -Br 2 / 31. RY*( 3)Br 2 1.76 5.45 0.302 57. BD*( 1)Al 1 -Br 2 / 32. RY*( 4)Br 2 1.79 13.77 0.483 57. BD*( 1)Al 1 -Br 2 / 33. RY*( 1)Br 3 0.86 1.14 0.096 57. BD*( 1)Al 1 -Br 2 / 40. RY*( 4)Al 4 0.85 4.39 0.188 58. BD*( 1)Al 1 -Br 3 / 28. RY*( 4)Al 1 1.38 4.39 0.239 58. BD*( 1)Al 1 -Br 3 / 29. RY*( 1)Br 2 0.86 1.14 0.096 58. BD*( 1)Al 1 -Br 3 / 33. RY*( 1)Br 3 1.44 1.14 0.124 58. BD*( 1)Al 1 -Br 3 / 35. RY*( 3)Br 3 1.76 5.45 0.302 58. BD*( 1)Al 1 -Br 3 / 36. RY*( 4)Br 3 1.79 13.77 0.483 58. BD*( 1)Al 1 -Br 3 / 40. RY*( 4)Al 4 0.85 4.39 0.188 61. BD*( 1)Br 2 -Al 4 / 28. RY*( 4)Al 1 0.85 4.39 0.188 61. BD*( 1)Br 2 -Al 4 / 29. RY*( 1)Br 2 1.44 1.14 0.124 61. BD*( 1)Br 2 -Al 4 / 31. RY*( 3)Br 2 1.76 5.45 0.302 61. BD*( 1)Br 2 -Al 4 / 32. RY*( 4)Br 2 1.79 13.77 0.483 61. BD*( 1)Br 2 -Al 4 / 33. RY*( 1)Br 3 0.86 1.14 0.096 61. BD*( 1)Br 2 -Al 4 / 40. RY*( 4)Al 4 1.38 4.39 0.239 62. BD*( 1)Br 3 -Al 4 / 28. RY*( 4)Al 1 0.85 4.39 0.188 62. BD*( 1)Br 3 -Al 4 / 29. RY*( 1)Br 2 0.86 1.14 0.096 62. BD*( 1)Br 3 -Al 4 / 33. RY*( 1)Br 3 1.44 1.14 0.124 62. BD*( 1)Br 3 -Al 4 / 35. RY*( 3)Br 3 1.76 5.45 0.302 62. BD*( 1)Br 3 -Al 4 / 36. RY*( 4)Br 3 1.79 13.77 0.483 62. BD*( 1)Br 3 -Al 4 / 40. RY*( 4)Al 4 1.38 4.39 0.239 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Br 2 1.95590 -0.53391 58(g),59(g),60(g),62(v) 63(v),64(v),38(v),57(g) 28(g) 2. BD ( 1)Al 1 -Br 3 1.95590 -0.53391 57(g),59(g),60(g),61(v) 63(v),64(v),38(v),58(g) 28(g) 3. BD ( 1)Al 1 -Cl 7 1.96605 -0.60151 57(g),58(g),60(g),28(g) 4. BD ( 1)Al 1 -Cl 8 1.96605 -0.60151 57(g),58(g),59(g),28(g) 5. BD ( 1)Br 2 -Al 4 1.95590 -0.53391 62(g),63(g),64(g),58(v) 59(v),60(v),26(v),61(g) 40(g) 6. BD ( 1)Br 3 -Al 4 1.95590 -0.53391 61(g),63(g),64(g),57(v) 59(v),60(v),26(v),62(g) 40(g) 7. BD ( 1)Al 4 -Cl 5 1.96605 -0.60151 61(g),62(g),64(g),40(g) 8. BD ( 1)Al 4 -Cl 6 1.96605 -0.60151 61(g),62(g),63(g),40(g) 9. LP ( 1)Br 2 1.98115 -0.61961 27(v),39(v),31(g) 10. LP ( 2)Br 2 1.95464 -0.36574 59(v),60(v),63(v),64(v) 42(r),46(r),50(r),54(r) 11. LP ( 1)Br 3 1.98115 -0.61961 27(v),39(v),35(g) 12. LP ( 2)Br 3 1.95464 -0.36574 59(v),60(v),63(v),64(v) 42(r),46(r),50(r),54(r) 13. LP ( 1)Cl 5 1.97847 -0.66023 37(v),64(v),38(v),40(v) 63(g),46(r) 14. LP ( 2)Cl 5 1.92906 -0.34820 64(v),61(v),62(v),48(r) 38(v) 15. LP ( 3)Cl 5 1.92187 -0.34957 61(v),62(v) 16. LP ( 1)Cl 6 1.97847 -0.66023 37(v),63(v),38(v),40(v) 64(g),42(r) 17. LP ( 2)Cl 6 1.92906 -0.34820 63(v),61(v),62(v),44(r) 38(v) 18. LP ( 3)Cl 6 1.92187 -0.34957 61(v),62(v) 19. LP ( 1)Cl 7 1.97847 -0.66023 25(v),60(v),26(v),28(v) 59(g),54(r) 20. LP ( 2)Cl 7 1.92906 -0.34820 60(v),57(v),58(v),56(r) 26(v) 21. LP ( 3)Cl 7 1.92187 -0.34957 57(v),58(v) 22. LP ( 1)Cl 8 1.97847 -0.66023 25(v),59(v),26(v),28(v) 60(g),50(r) 23. LP ( 2)Cl 8 1.92906 -0.34820 59(v),57(v),58(v),52(r) 26(v) 24. LP ( 3)Cl 8 1.92187 -0.34957 57(v),58(v) 25. RY*( 1)Al 1 0.01431 0.26507 26. RY*( 2)Al 1 0.00816 0.25243 27. RY*( 3)Al 1 0.00686 0.20091 28. RY*( 4)Al 1 0.00056 4.34181 29. RY*( 1)Br 2 0.00040 1.08900 30. RY*( 2)Br 2 0.00026 0.55433 31. RY*( 3)Br 2 0.00020 5.40592 32. RY*( 4)Br 2 0.00002 13.72265 33. RY*( 1)Br 3 0.00040 1.08900 34. RY*( 2)Br 3 0.00026 0.55433 35. RY*( 3)Br 3 0.00020 5.40592 36. RY*( 4)Br 3 0.00002 13.72265 37. RY*( 1)Al 4 0.01431 0.26507 38. RY*( 2)Al 4 0.00816 0.25243 39. RY*( 3)Al 4 0.00686 0.20091 40. RY*( 4)Al 4 0.00056 4.34181 41. RY*( 1)Cl 5 0.00024 2.44190 42. RY*( 2)Cl 5 0.00009 3.37512 43. RY*( 3)Cl 5 0.00010 0.71017 44. RY*( 4)Cl 5 0.00003 3.25088 45. RY*( 1)Cl 6 0.00024 2.44190 46. RY*( 2)Cl 6 0.00009 3.37512 47. RY*( 3)Cl 6 0.00010 0.71017 48. RY*( 4)Cl 6 0.00003 3.25088 49. RY*( 1)Cl 7 0.00024 2.44190 50. RY*( 2)Cl 7 0.00009 3.37512 51. RY*( 3)Cl 7 0.00010 0.71017 52. RY*( 4)Cl 7 0.00003 3.25088 53. RY*( 1)Cl 8 0.00024 2.44190 54. RY*( 2)Cl 8 0.00009 3.37512 55. RY*( 3)Cl 8 0.00010 0.71017 56. RY*( 4)Cl 8 0.00003 3.25088 57. BD*( 1)Al 1 -Br 2 0.16785 -0.04678 58(g),61(g),62(v),32(g) 31(g),29(g),28(g),33(v) 40(v) 58. BD*( 1)Al 1 -Br 3 0.16785 -0.04678 57(g),62(g),61(v),36(g) 35(g),33(g),28(g),29(v) 40(v) 59. BD*( 1)Al 1 -Cl 7 0.09705 0.05734 60. BD*( 1)Al 1 -Cl 8 0.09705 0.05734 61. BD*( 1)Br 2 -Al 4 0.16785 -0.04678 62(g),57(g),58(v),32(g) 31(g),29(g),40(g),33(v) 28(v) 62. BD*( 1)Br 3 -Al 4 0.16785 -0.04678 61(g),58(g),57(v),36(g) 35(g),33(g),40(g),29(v) 28(v) 63. BD*( 1)Al 4 -Cl 5 0.09705 0.05734 64. BD*( 1)Al 4 -Cl 6 0.09705 0.05734 ------------------------------- Total Lewis 162.87702 ( 99.3153%) Valence non-Lewis 1.05963 ( 0.6461%) Rydberg non-Lewis 0.06334 ( 0.0386%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-005|FOpt|RB3LYP|LANL2DZ|Al2Br2Cl4|MG441 7|14-May-2019|0||# opt freq b3lyp/LanL2DZ pop=(nbo,full) geom=connecti vity||bridging_br_opt||0,1|Al,-1.843629862,0.,0.|Br,0.,1.8155606833,0. |Br,0.,-1.8155606833,0.|Al,1.843629862,0.,0.|Cl,2.8859445465,0.,1.9152 534146|Cl,2.8859445465,0.,-1.9152534146|Cl,-2.8859445465,0.,1.91525341 46|Cl,-2.8859445465,0.,-1.9152534146||Version=EM64W-G09RevD.01|State=1 -AG|HF=-90.4623726|RMSD=2.263e-009|RMSF=2.474e-005|Dipole=0.,0.,0.|Qua drupole=-3.5037551,7.5515205,-4.0477654,0.,0.,0.|PG=D02H [C2(Al1.Al1), C2"(Br1.Br1),SG"(Cl4)]||@ ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Job cpu time: 0 days 0 hours 1 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 14 14:34:45 2019. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/LANL2DZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=6,6=3,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Br bridge\bridging_br_opt.chk" --------------- bridging_br_opt --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,-1.843629862,0.,0. Br,0,0.,1.8155606833,0. Br,0,0.,-1.8155606833,0. Al,0,1.843629862,0.,0. Cl,0,2.8859445465,0.,1.9152534146 Cl,0,2.8859445465,0.,-1.9152534146 Cl,0,-2.8859445465,0.,1.9152534146 Cl,0,-2.8859445465,0.,-1.9152534146 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.5875 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.5875 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.1805 calculate D2E/DX2 analytically ! ! R4 R(1,8) 2.1805 calculate D2E/DX2 analytically ! ! R5 R(2,4) 2.5875 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.5875 calculate D2E/DX2 analytically ! ! R7 R(4,5) 2.1805 calculate D2E/DX2 analytically ! ! R8 R(4,6) 2.1805 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 89.121 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.9128 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 109.9128 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 109.9128 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 109.9128 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 122.8884 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 90.879 calculate D2E/DX2 analytically ! ! A8 A(1,3,4) 90.879 calculate D2E/DX2 analytically ! ! A9 A(2,4,3) 89.121 calculate D2E/DX2 analytically ! ! A10 A(2,4,5) 109.9128 calculate D2E/DX2 analytically ! ! A11 A(2,4,6) 109.9128 calculate D2E/DX2 analytically ! ! A12 A(3,4,5) 109.9128 calculate D2E/DX2 analytically ! ! A13 A(3,4,6) 109.9128 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 122.8884 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,4) 110.8997 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,4) -110.8997 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D5 D(7,1,3,4) -110.8997 calculate D2E/DX2 analytically ! ! D6 D(8,1,3,4) 110.8997 calculate D2E/DX2 analytically ! ! D7 D(1,2,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,4,5) -110.8997 calculate D2E/DX2 analytically ! ! D9 D(1,2,4,6) 110.8997 calculate D2E/DX2 analytically ! ! D10 D(1,3,4,2) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,3,4,5) 110.8997 calculate D2E/DX2 analytically ! ! D12 D(1,3,4,6) -110.8997 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -1.843630 0.000000 0.000000 2 35 0 0.000000 1.815561 0.000000 3 35 0 0.000000 -1.815561 0.000000 4 13 0 1.843630 0.000000 0.000000 5 17 0 2.885945 0.000000 1.915253 6 17 0 2.885945 0.000000 -1.915253 7 17 0 -2.885945 0.000000 1.915253 8 17 0 -2.885945 0.000000 -1.915253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.587515 0.000000 3 Br 2.587515 3.631121 0.000000 4 Al 3.687260 2.587515 2.587515 0.000000 5 Cl 5.102653 3.910643 3.910643 2.180508 0.000000 6 Cl 5.102653 3.910643 3.910643 2.180508 3.830507 7 Cl 2.180508 3.910643 3.910643 5.102653 5.771889 8 Cl 2.180508 3.910643 3.910643 5.102653 6.927300 6 7 8 6 Cl 0.000000 7 Cl 6.927300 0.000000 8 Cl 5.771889 3.830507 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 13 0 -1.843630 0.000000 0.000000 2 35 0 0.000000 0.000000 -1.815561 3 35 0 0.000000 0.000000 1.815561 4 13 0 1.843630 0.000000 0.000000 5 17 0 2.885945 1.915253 0.000000 6 17 0 2.885945 -1.915253 0.000000 7 17 0 -2.885945 1.915253 0.000000 8 17 0 -2.885945 -1.915253 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4890633 0.2714922 0.2704490 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 137.7623650111 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 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Br bridge\bridging_br_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B3U) (AG) (B2U) (B1G) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B3U) (B1G) (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) Keep R1 ints in memory in symmetry-blocked form, NReq=3089412. 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. SCF Done: E(RB3LYP) = -90.4623726157 A.U. after 1 cycles NFock= 1 Conv=0.24D-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=3058468. 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= 1.01D-03 6.72D-03. 12 vectors produced by pass 4 Test12= 8.00D-15 8.33D-09 XBig12= 2.73D-06 3.56D-04. 11 vectors produced by pass 5 Test12= 8.00D-15 8.33D-09 XBig12= 4.76D-09 1.50D-05. 6 vectors produced by pass 6 Test12= 8.00D-15 8.33D-09 XBig12= 8.79D-12 6.03D-07. 2 vectors produced by pass 7 Test12= 8.00D-15 8.33D-09 XBig12= 1.15D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 2.58D-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) (B3U) (B1G) (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 -- -0.86299 -0.84950 -0.84027 -0.83933 -0.83923 Alpha occ. eigenvalues -- -0.83587 -0.50780 -0.49296 -0.43906 -0.43277 Alpha occ. eigenvalues -- -0.42542 -0.41379 -0.41377 -0.38890 -0.37643 Alpha occ. eigenvalues -- -0.37582 -0.36426 -0.36328 -0.36143 -0.35757 Alpha occ. eigenvalues -- -0.35620 -0.35293 -0.35068 -0.34866 Alpha virt. eigenvalues -- -0.12496 -0.11596 -0.07113 -0.01789 -0.01422 Alpha virt. eigenvalues -- -0.01052 0.00852 0.01965 0.13816 0.15259 Alpha virt. eigenvalues -- 0.15815 0.17578 0.18778 0.20135 0.43026 Alpha virt. eigenvalues -- 0.44059 0.51497 0.54408 0.55536 0.58420 Alpha virt. eigenvalues -- 0.64506 0.67789 0.68538 0.69190 0.69362 Alpha virt. eigenvalues -- 0.70616 0.71532 0.72664 0.74086 0.76349 Alpha virt. eigenvalues -- 0.77460 0.79488 3.52611 6.13393 7.16084 Alpha virt. eigenvalues -- 7.25598 8.00089 9.00116 18.16818 19.44358 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (B3U)--O (AG)--O (B2U)--O (B1G)--O Eigenvalues -- -0.86299 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0.00000 62 4PX 0.01216 -0.01636 -0.01301 -0.01489 0.01543 63 4PY 0.02002 -0.03147 -0.02480 -0.02625 0.02658 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (B1U)--O (B3U)--O (AG)--O (B2G)--O (AG)--O Eigenvalues -- -0.83587 -0.50780 -0.49296 -0.43906 -0.43277 1 1 Al 1S 0.00000 0.25409 0.22582 0.00000 -0.07771 2 2S 0.00000 0.20414 0.11706 0.00000 -0.05022 3 3PX 0.00000 0.03797 0.04384 0.00000 0.17664 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 3PZ -0.03467 0.00000 0.00000 0.18257 0.00000 6 4PX 0.00000 0.07332 0.02557 0.00000 0.02930 7 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 4PZ -0.00032 0.00000 0.00000 0.02025 0.00000 9 2 Br 1S 0.20116 0.00000 -0.06785 0.00000 -0.02574 10 2S 0.53761 0.00000 -0.22396 0.00000 -0.07791 11 3PX 0.00000 -0.21342 0.00000 0.32608 0.00000 12 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 3PZ 0.04761 0.00000 0.20234 0.00000 0.21381 14 4PX 0.00000 -0.12673 0.00000 0.28378 0.00000 15 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 4PZ 0.04012 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0.00000 60 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 62 4PX -0.00011 0.00000 0.00000 0.00000 0.00000 63 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4PZ 0.00000 -0.00013 0.00000 0.00000 0.00000 36 37 38 39 40 36 3PY 0.45379 37 3PZ 0.00000 0.53597 38 4PX 0.00000 0.00000 0.52963 39 4PY 0.27820 0.00000 0.00000 0.42429 40 4PZ 0.00000 0.35993 0.00000 0.00000 0.59591 41 6 Cl 1S 0.00000 0.00000 0.00000 -0.00006 0.00000 42 2S -0.00009 0.00000 0.00000 -0.00145 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 -0.00047 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 46 4PX 0.00000 0.00000 0.00011 0.00000 0.00000 47 4PY -0.00047 0.00000 0.00000 -0.00742 0.00000 48 4PZ 0.00000 -0.00002 0.00000 0.00000 -0.00064 49 7 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 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0.00000 0.00000 0.00000 52 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4PX 0.52963 47 4PY 0.00000 0.42429 48 4PZ 0.00000 0.00000 0.59591 49 7 Cl 1S 0.00000 0.00000 0.00000 0.73203 50 2S 0.00000 0.00000 0.00000 0.45671 0.40876 51 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00002 58 2S 0.00000 0.00000 0.00000 0.00002 0.00018 59 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PY 0.00000 0.00000 0.00000 0.00000 -0.00009 61 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 4PY 0.00000 0.00000 0.00000 -0.00006 -0.00145 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3PX 0.51474 52 3PY 0.00000 0.45379 53 3PZ 0.00000 0.00000 0.53597 54 4PX 0.33177 0.00000 0.00000 0.52963 55 4PY 0.00000 0.27820 0.00000 0.00000 0.42429 56 4PZ 0.00000 0.00000 0.35993 0.00000 0.00000 57 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00006 58 2S 0.00000 -0.00009 0.00000 0.00000 -0.00145 59 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PY 0.00000 0.00000 0.00000 0.00000 -0.00047 61 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PX 0.00000 0.00000 0.00000 0.00011 0.00000 63 4PY 0.00000 -0.00047 0.00000 0.00000 -0.00742 64 4PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 56 57 58 59 60 56 4PZ 0.59591 57 8 Cl 1S 0.00000 0.73203 58 2S 0.00000 0.45671 0.40876 59 3PX 0.00000 0.00000 0.00000 0.51474 60 3PY 0.00000 0.00000 0.00000 0.00000 0.45379 61 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 62 4PX 0.00000 0.00000 0.00000 0.33177 0.00000 63 4PY 0.00000 0.00000 0.00000 0.00000 0.27820 64 4PZ -0.00064 0.00000 0.00000 0.00000 0.00000 61 62 63 64 61 3PZ 0.53597 62 4PX 0.00000 0.52963 63 4PY 0.00000 0.00000 0.42429 64 4PZ 0.35993 0.00000 0.00000 0.59591 Gross orbital populations: 1 1 1 Al 1S 0.59952 2 2S 0.27237 3 3PX 0.34534 4 3PY 0.43625 5 3PZ 0.27820 6 4PX 0.07504 7 4PY 0.03555 8 4PZ 0.08898 9 2 Br 1S 0.48706 10 2S 1.50056 11 3PX 0.85075 12 3PY 1.01131 13 3PZ 0.88742 14 4PX 0.75330 15 4PY 0.92974 16 4PZ 0.82787 17 3 Br 1S 0.48706 18 2S 1.50056 19 3PX 0.85075 20 3PY 1.01131 21 3PZ 0.88742 22 4PX 0.75330 23 4PY 0.92974 24 4PZ 0.82787 25 4 Al 1S 0.59952 26 2S 0.27237 27 3PX 0.34534 28 3PY 0.43625 29 3PZ 0.27820 30 4PX 0.07504 31 4PY 0.03555 32 4PZ 0.08898 33 5 Cl 1S 1.17562 34 2S 0.81249 35 3PX 0.87577 36 3PY 0.79124 37 3PZ 0.90833 38 4PX 0.92602 39 4PY 0.82532 40 4PZ 0.99558 41 6 Cl 1S 1.17562 42 2S 0.81249 43 3PX 0.87577 44 3PY 0.79124 45 3PZ 0.90833 46 4PX 0.92602 47 4PY 0.82532 48 4PZ 0.99558 49 7 Cl 1S 1.17562 50 2S 0.81249 51 3PX 0.87577 52 3PY 0.79124 53 3PZ 0.90833 54 4PX 0.92602 55 4PY 0.82532 56 4PZ 0.99558 57 8 Cl 1S 1.17562 58 2S 0.81249 59 3PX 0.87577 60 3PY 0.79124 61 3PZ 0.90833 62 4PX 0.92602 63 4PY 0.82532 64 4PZ 0.99558 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 1.305496 0.146057 0.146057 -0.077403 -0.002783 -0.002783 2 Br 0.146057 7.070379 -0.051321 0.146057 -0.015790 -0.015790 3 Br 0.146057 -0.051321 7.070379 0.146057 -0.015790 -0.015790 4 Al -0.077403 0.146057 0.146057 1.305496 0.308306 0.308306 5 Cl -0.002783 -0.015790 -0.015790 0.308306 7.048331 -0.011912 6 Cl -0.002783 -0.015790 -0.015790 0.308306 -0.011912 7.048331 7 Cl 0.308306 -0.015790 -0.015790 -0.002783 0.000003 0.000000 8 Cl 0.308306 -0.015790 -0.015790 -0.002783 0.000000 0.000003 7 8 1 Al 0.308306 0.308306 2 Br -0.015790 -0.015790 3 Br -0.015790 -0.015790 4 Al -0.002783 -0.002783 5 Cl 0.000003 0.000000 6 Cl 0.000000 0.000003 7 Cl 7.048331 -0.011912 8 Cl -0.011912 7.048331 Mulliken charges: 1 1 Al 0.868747 2 Br -0.248013 3 Br -0.248013 4 Al 0.868747 5 Cl -0.310367 6 Cl -0.310367 7 Cl -0.310367 8 Cl -0.310367 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.868747 2 Br -0.248013 3 Br -0.248013 4 Al 0.868747 5 Cl -0.310367 6 Cl -0.310367 7 Cl -0.310367 8 Cl -0.310367 APT charges: 1 1 Al 1.744751 2 Br -0.681615 3 Br -0.681615 4 Al 1.744751 5 Cl -0.531568 6 Cl -0.531568 7 Cl -0.531568 8 Cl -0.531568 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.744751 2 Br -0.681615 3 Br -0.681615 4 Al 1.744751 5 Cl -0.531568 6 Cl -0.531568 7 Cl -0.531568 8 Cl -0.531568 Electronic spatial extent (au): = 1689.5810 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= -117.8714 YY= -118.6031 ZZ= -103.0016 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7127 YY= -5.4444 ZZ= 10.1571 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= -3241.8981 YYYY= -1259.4154 ZZZZ= -764.8601 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -833.7504 XXZZ= -604.8238 YYZZ= -332.6691 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.377623650111D+02 E-N=-4.542936563147D+02 KE= 3.284734776201D+01 Symmetry AG KE= 5.912165638201D+00 Symmetry B1G KE= 4.481768419795D+00 Symmetry B2G KE= 2.836328653068D+00 Symmetry B3G KE= 3.081417970015D+00 Symmetry AU KE= 1.744448801665D+00 Symmetry B1U KE= 3.922470873329D+00 Symmetry B2U KE= 5.730185196100D+00 Symmetry B3U KE= 5.138562209836D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.862989 0.420049 2 (B3U)--O -0.849501 0.513256 3 (AG)--O -0.840266 0.517493 4 (B2U)--O -0.839330 0.548644 5 (B1G)--O -0.839229 0.550584 6 (B1U)--O -0.835874 0.476061 7 (B3U)--O -0.507804 0.491129 8 (AG)--O -0.492962 0.522837 9 (B2G)--O -0.439064 0.568994 10 (AG)--O -0.432771 0.666096 11 (B2U)--O -0.425416 0.703774 12 (B3U)--O -0.413795 0.727706 13 (B1G)--O -0.413774 0.806218 14 (B1U)--O -0.388901 0.695458 15 (B2U)--O -0.376431 0.733174 16 (B3G)--O -0.375825 0.679041 17 (B1U)--O -0.364259 0.789716 18 (AG)--O -0.363278 0.829609 19 (B3U)--O -0.361429 0.837190 20 (B2G)--O -0.357565 0.849171 21 (AU)--O -0.356197 0.872224 22 (B1G)--O -0.352928 0.884083 23 (B3G)--O -0.350679 0.861668 24 (B2U)--O -0.348663 0.879501 25 (AG)--V -0.124961 0.801338 26 (B3U)--V -0.115959 0.840192 27 (B1U)--V -0.071127 0.609515 28 (B3U)--V -0.017887 0.643533 29 (B2G)--V -0.014220 0.743383 30 (AG)--V -0.010515 0.696042 31 (B2U)--V 0.008518 0.619445 32 (B1G)--V 0.019654 0.632007 33 (B2G)--V 0.138160 0.467251 34 (B3U)--V 0.152587 0.583194 35 (B1U)--V 0.158154 0.578859 36 (B2U)--V 0.175784 0.775996 37 (AG)--V 0.187779 0.682507 38 (B1G)--V 0.201346 0.735506 39 (AG)--V 0.430260 1.143911 40 (B3G)--V 0.440587 1.205782 41 (B3U)--V 0.514968 1.265754 42 (B1U)--V 0.544082 1.249518 43 (B2U)--V 0.555360 1.241160 44 (B2G)--V 0.584197 1.342160 45 (AU)--V 0.645063 1.637454 46 (B3G)--V 0.677893 1.629413 47 (AG)--V 0.685382 1.610540 48 (B3U)--V 0.691904 1.601028 49 (B1G)--V 0.693616 1.640420 50 (B2U)--V 0.706158 1.655808 51 (B1G)--V 0.715322 1.672123 52 (B2U)--V 0.726642 1.676525 53 (AG)--V 0.740861 1.698505 54 (B1U)--V 0.763493 1.693020 55 (B3U)--V 0.774603 1.715769 56 (B2G)--V 0.794879 1.683139 57 (AG)--V 3.526114 1.244325 58 (B3U)--V 6.133930 2.069345 59 (AG)--V 7.160842 2.761649 60 (B2U)--V 7.255977 2.770619 61 (B1G)--V 8.000891 2.957482 62 (B3U)--V 9.001156 2.642802 63 (B1U)--V 18.168184 4.296348 64 (AG)--V 19.443582 4.403883 Total kinetic energy from orbitals= 3.284734776201D+01 Exact polarizability: 130.944 0.000 106.597 0.000 0.000 82.342 Approx polarizability: 161.971 0.000 158.382 0.000 0.000 120.247 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: bridging_br_opt Storage needed: 12574 in NPA, 16648 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Val( 3S) 0.71463 -0.21482 2 Al 1 S Ryd( 4S) 0.00060 4.32133 3 Al 1 px Val( 3p) 0.34270 -0.06072 4 Al 1 px Ryd( 4p) 0.00739 0.26598 5 Al 1 py Val( 3p) 0.32656 0.00608 6 Al 1 py Ryd( 4p) 0.01263 0.25960 7 Al 1 pz Val( 3p) 0.32917 -0.10099 8 Al 1 pz Ryd( 4p) 0.00552 0.19953 9 Br 2 S Val( 4S) 1.88383 -0.77250 10 Br 2 S Ryd( 5S) 0.00006 18.54088 11 Br 2 px Val( 4p) 1.69912 -0.37068 12 Br 2 px Ryd( 5p) 0.00040 1.08896 13 Br 2 py Val( 4p) 1.95462 -0.36578 14 Br 2 py Ryd( 5p) 0.00028 0.55438 15 Br 2 pz Val( 4p) 1.79645 -0.38363 16 Br 2 pz Ryd( 5p) 0.00018 0.58799 17 Br 3 S Val( 4S) 1.88383 -0.77250 18 Br 3 S Ryd( 5S) 0.00006 18.54088 19 Br 3 px Val( 4p) 1.69912 -0.37068 20 Br 3 px Ryd( 5p) 0.00040 1.08896 21 Br 3 py Val( 4p) 1.95462 -0.36578 22 Br 3 py Ryd( 5p) 0.00028 0.55438 23 Br 3 pz Val( 4p) 1.79645 -0.38363 24 Br 3 pz Ryd( 5p) 0.00018 0.58799 25 Al 4 S Val( 3S) 0.71463 -0.21482 26 Al 4 S Ryd( 4S) 0.00060 4.32133 27 Al 4 px Val( 3p) 0.34270 -0.06072 28 Al 4 px Ryd( 4p) 0.00739 0.26598 29 Al 4 py Val( 3p) 0.32656 0.00608 30 Al 4 py Ryd( 4p) 0.01263 0.25960 31 Al 4 pz Val( 3p) 0.32917 -0.10099 32 Al 4 pz Ryd( 4p) 0.00552 0.19953 33 Cl 5 S Val( 3S) 1.90154 -0.77080 34 Cl 5 S Ryd( 4S) 0.00008 7.25335 35 Cl 5 px Val( 3p) 1.87493 -0.35132 36 Cl 5 px Ryd( 4p) 0.00013 0.92695 37 Cl 5 py Val( 3p) 1.76401 -0.36624 38 Cl 5 py Ryd( 4p) 0.00027 0.88825 39 Cl 5 pz Val( 3p) 1.92185 -0.34954 40 Cl 5 pz Ryd( 4p) 0.00012 0.71013 41 Cl 6 S Val( 3S) 1.90154 -0.77080 42 Cl 6 S Ryd( 4S) 0.00008 7.25335 43 Cl 6 px Val( 3p) 1.87493 -0.35132 44 Cl 6 px Ryd( 4p) 0.00013 0.92695 45 Cl 6 py Val( 3p) 1.76401 -0.36624 46 Cl 6 py Ryd( 4p) 0.00027 0.88825 47 Cl 6 pz Val( 3p) 1.92185 -0.34954 48 Cl 6 pz Ryd( 4p) 0.00012 0.71013 49 Cl 7 S Val( 3S) 1.90154 -0.77080 50 Cl 7 S Ryd( 4S) 0.00008 7.25335 51 Cl 7 px Val( 3p) 1.87493 -0.35132 52 Cl 7 px Ryd( 4p) 0.00013 0.92695 53 Cl 7 py Val( 3p) 1.76401 -0.36624 54 Cl 7 py Ryd( 4p) 0.00027 0.88825 55 Cl 7 pz Val( 3p) 1.92185 -0.34954 56 Cl 7 pz Ryd( 4p) 0.00012 0.71013 57 Cl 8 S Val( 3S) 1.90154 -0.77080 58 Cl 8 S Ryd( 4S) 0.00008 7.25335 59 Cl 8 px Val( 3p) 1.87493 -0.35132 60 Cl 8 px Ryd( 4p) 0.00013 0.92695 61 Cl 8 py Val( 3p) 1.76401 -0.36624 62 Cl 8 py Ryd( 4p) 0.00027 0.88825 63 Cl 8 pz Val( 3p) 1.92185 -0.34954 64 Cl 8 pz Ryd( 4p) 0.00012 0.71013 [116 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.26080 10.00000 1.71306 0.02614 11.73920 Br 2 -0.33494 28.00000 7.33401 0.00093 35.33494 Br 3 -0.33494 28.00000 7.33401 0.00093 35.33494 Al 4 1.26080 10.00000 1.71306 0.02614 11.73920 Cl 5 -0.46293 10.00000 7.46233 0.00060 17.46293 Cl 6 -0.46293 10.00000 7.46233 0.00060 17.46293 Cl 7 -0.46293 10.00000 7.46233 0.00060 17.46293 Cl 8 -0.46293 10.00000 7.46233 0.00060 17.46293 ======================================================================= * Total * 0.00000 116.00000 47.94346 0.05654 164.00000 Natural Population -------------------------------------------------------- Effective Core 116.00000 Valence 47.94346 ( 99.8822% of 48) Natural Minimal Basis 163.94346 ( 99.9655% of 164) Natural Rydberg Basis 0.05654 ( 0.0345% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.71)3p( 1.00)4p( 0.03) Br 2 [core]4S( 1.88)4p( 5.45) Br 3 [core]4S( 1.88)4p( 5.45) Al 4 [core]3S( 0.71)3p( 1.00)4p( 0.03) Cl 5 [core]3S( 1.90)3p( 5.56) Cl 6 [core]3S( 1.90)3p( 5.56) Cl 7 [core]3S( 1.90)3p( 5.56) Cl 8 [core]3S( 1.90)3p( 5.56) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 162.87702 1.12298 0 8 0 16 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 116.00000 Valence Lewis 46.87702 ( 97.660% of 48) ================== ============================ Total Lewis 162.87702 ( 99.315% of 164) ----------------------------------------------------- Valence non-Lewis 1.05963 ( 0.646% of 164) Rydberg non-Lewis 0.06334 ( 0.039% of 164) ================== ============================ Total non-Lewis 1.12298 ( 0.685% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95590) BD ( 1)Al 1 -Br 2 ( 14.36%) 0.3789*Al 1 s( 18.89%)p 4.29( 81.11%) -0.4344 0.0123 -0.5576 -0.0132 0.0000 0.0000 0.7056 0.0463 ( 85.64%) 0.9254*Br 2 s( 17.28%)p 4.79( 82.72%) -0.4157 -0.0001 0.7071 -0.0001 0.0000 0.0000 -0.5720 -0.0012 2. (1.95590) BD ( 1)Al 1 -Br 3 ( 14.36%) 0.3789*Al 1 s( 18.89%)p 4.29( 81.11%) -0.4344 0.0123 -0.5576 -0.0132 0.0000 0.0000 -0.7056 -0.0463 ( 85.64%) 0.9254*Br 3 s( 17.28%)p 4.79( 82.72%) -0.4157 -0.0001 0.7071 -0.0001 0.0000 0.0000 0.5720 0.0012 3. (1.96605) BD ( 1)Al 1 -Cl 7 ( 17.82%) 0.4221*Al 1 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 -0.4333 -0.0379 0.7037 0.0696 0.0000 0.0000 ( 82.18%) 0.9066*Cl 7 s( 22.24%)p 3.50( 77.76%) 0.4716 0.0004 0.4343 0.0048 -0.7674 -0.0072 0.0000 0.0000 4. (1.96605) BD ( 1)Al 1 -Cl 8 ( 17.82%) 0.4221*Al 1 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 -0.4333 -0.0379 -0.7037 -0.0696 0.0000 0.0000 ( 82.18%) 0.9066*Cl 8 s( 22.24%)p 3.50( 77.76%) 0.4716 0.0004 0.4343 0.0048 0.7674 0.0072 0.0000 0.0000 5. (1.95590) BD ( 1)Br 2 -Al 4 ( 85.64%) 0.9254*Br 2 s( 17.28%)p 4.79( 82.72%) 0.4157 0.0001 0.7071 -0.0001 0.0000 0.0000 0.5720 0.0012 ( 14.36%) 0.3789*Al 4 s( 18.89%)p 4.29( 81.11%) 0.4344 -0.0123 -0.5576 -0.0132 0.0000 0.0000 -0.7056 -0.0463 6. (1.95590) BD ( 1)Br 3 -Al 4 ( 85.64%) 0.9254*Br 3 s( 17.28%)p 4.79( 82.72%) 0.4157 0.0001 0.7071 -0.0001 0.0000 0.0000 -0.5720 -0.0012 ( 14.36%) 0.3789*Al 4 s( 18.89%)p 4.29( 81.11%) 0.4344 -0.0123 -0.5576 -0.0132 0.0000 0.0000 0.7056 0.0463 7. (1.96605) BD ( 1)Al 4 -Cl 5 ( 17.82%) 0.4221*Al 4 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 0.4333 0.0379 0.7037 0.0696 0.0000 0.0000 ( 82.18%) 0.9066*Cl 5 s( 22.24%)p 3.50( 77.76%) 0.4716 0.0004 -0.4343 -0.0048 -0.7674 -0.0072 0.0000 0.0000 8. (1.96605) BD ( 1)Al 4 -Cl 6 ( 17.82%) 0.4221*Al 4 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 0.4333 0.0379 -0.7037 -0.0696 0.0000 0.0000 ( 82.18%) 0.9066*Cl 6 s( 22.24%)p 3.50( 77.76%) 0.4716 0.0004 -0.4343 -0.0048 0.7674 0.0072 0.0000 0.0000 9. (1.98115) LP ( 1)Br 2 s( 65.43%)p 0.53( 34.57%) 0.8089 0.0005 0.0000 0.0000 0.0000 0.0000 -0.5880 0.0036 10. (1.95464) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0036 0.0000 0.0000 11. (1.98115) LP ( 1)Br 3 s( 65.43%)p 0.53( 34.57%) 0.8089 0.0005 0.0000 0.0000 0.0000 0.0000 0.5880 -0.0036 12. (1.95464) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0036 0.0000 0.0000 13. (1.97847) LP ( 1)Cl 5 s( 77.56%)p 0.29( 22.44%) 0.8807 -0.0004 0.1879 0.0006 0.4348 -0.0003 0.0000 0.0000 14. (1.92906) LP ( 2)Cl 5 s( 0.20%)p99.99( 99.80%) 0.0447 -0.0004 0.8809 -0.0020 -0.4712 0.0015 0.0000 0.0000 15. (1.92187) LP ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0036 16. (1.97847) LP ( 1)Cl 6 s( 77.56%)p 0.29( 22.44%) 0.8807 -0.0004 0.1879 0.0006 -0.4348 0.0003 0.0000 0.0000 17. (1.92906) LP ( 2)Cl 6 s( 0.20%)p99.99( 99.80%) 0.0447 -0.0004 0.8809 -0.0020 0.4712 -0.0015 0.0000 0.0000 18. (1.92187) LP ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0036 19. (1.97847) LP ( 1)Cl 7 s( 77.56%)p 0.29( 22.44%) 0.8807 -0.0004 -0.1879 -0.0006 0.4348 -0.0003 0.0000 0.0000 20. (1.92906) LP ( 2)Cl 7 s( 0.20%)p99.99( 99.80%) 0.0447 -0.0004 -0.8809 0.0020 -0.4712 0.0015 0.0000 0.0000 21. (1.92187) LP ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0036 22. (1.97847) LP ( 1)Cl 8 s( 77.56%)p 0.29( 22.44%) 0.8807 -0.0004 -0.1879 -0.0006 -0.4348 0.0003 0.0000 0.0000 23. (1.92906) LP ( 2)Cl 8 s( 0.20%)p99.99( 99.80%) 0.0447 -0.0004 -0.8809 0.0020 0.4712 -0.0015 0.0000 0.0000 24. (1.92187) LP ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0036 25. (0.01431) RY*( 1)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0985 0.9951 0.0000 0.0000 26. (0.00816) RY*( 2)Al 1 s( 1.43%)p69.06( 98.57%) -0.0304 0.1155 0.0498 -0.9916 0.0000 0.0000 0.0000 0.0000 27. (0.00686) RY*( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0655 0.9979 28. (0.00056) RY*( 4)Al 1 s( 98.62%)p 0.01( 1.38%) 0.0054 0.9931 0.0150 0.1163 0.0000 0.0000 0.0000 0.0000 29. (0.00040) RY*( 1)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 1.0000 0.0000 0.0000 0.0000 0.0000 30. (0.00026) RY*( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0036 1.0000 0.0000 0.0000 31. (0.00020) RY*( 3)Br 2 s( 22.33%)p 3.48( 77.67%) -0.0037 0.4725 0.0000 0.0000 0.0000 0.0000 0.0008 0.8813 32. (0.00002) RY*( 4)Br 2 s( 77.67%)p 0.29( 22.33%) 33. (0.00040) RY*( 1)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 1.0000 0.0000 0.0000 0.0000 0.0000 34. (0.00026) RY*( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0036 1.0000 0.0000 0.0000 35. (0.00020) RY*( 3)Br 3 s( 22.33%)p 3.48( 77.67%) -0.0037 0.4725 0.0000 0.0000 0.0000 0.0000 -0.0008 -0.8813 36. (0.00002) RY*( 4)Br 3 s( 77.67%)p 0.29( 22.33%) 37. (0.01431) RY*( 1)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0985 0.9951 0.0000 0.0000 38. (0.00816) RY*( 2)Al 4 s( 1.43%)p69.06( 98.57%) -0.0304 0.1155 -0.0498 0.9916 0.0000 0.0000 0.0000 0.0000 39. (0.00686) RY*( 3)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0655 0.9979 40. (0.00056) RY*( 4)Al 4 s( 98.62%)p 0.01( 1.38%) 0.0054 0.9931 -0.0150 -0.1163 0.0000 0.0000 0.0000 0.0000 41. (0.00024) RY*( 1)Cl 5 s( 12.60%)p 6.94( 87.40%) 0.0039 0.3550 -0.0035 0.4711 -0.0060 0.8074 0.0000 0.0000 42. (0.00009) RY*( 2)Cl 5 s( 42.12%)p 1.37( 57.88%) 43. (0.00010) RY*( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 44. (0.00003) RY*( 4)Cl 5 s( 45.28%)p 1.21( 54.72%) 45. (0.00024) RY*( 1)Cl 6 s( 12.60%)p 6.94( 87.40%) 0.0039 0.3550 -0.0035 0.4711 0.0060 -0.8074 0.0000 0.0000 46. (0.00009) RY*( 2)Cl 6 s( 42.12%)p 1.37( 57.88%) 47. (0.00010) RY*( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 48. (0.00003) RY*( 4)Cl 6 s( 45.28%)p 1.21( 54.72%) 49. (0.00024) RY*( 1)Cl 7 s( 12.60%)p 6.94( 87.40%) 0.0039 0.3550 0.0035 -0.4711 -0.0060 0.8074 0.0000 0.0000 50. (0.00009) RY*( 2)Cl 7 s( 42.12%)p 1.37( 57.88%) 51. (0.00010) RY*( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 52. (0.00003) RY*( 4)Cl 7 s( 45.28%)p 1.21( 54.72%) 53. (0.00024) RY*( 1)Cl 8 s( 12.60%)p 6.94( 87.40%) 0.0039 0.3550 0.0035 -0.4711 0.0060 -0.8074 0.0000 0.0000 54. (0.00009) RY*( 2)Cl 8 s( 42.12%)p 1.37( 57.88%) 55. (0.00010) RY*( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 56. (0.00003) RY*( 4)Cl 8 s( 45.28%)p 1.21( 54.72%) 57. (0.16785) BD*( 1)Al 1 -Br 2 ( 85.64%) 0.9254*Al 1 s( 18.89%)p 4.29( 81.11%) -0.4344 0.0123 -0.5576 -0.0132 0.0000 0.0000 0.7056 0.0463 ( 14.36%) -0.3789*Br 2 s( 17.28%)p 4.79( 82.72%) -0.4157 -0.0001 0.7071 -0.0001 0.0000 0.0000 -0.5720 -0.0012 58. (0.16785) BD*( 1)Al 1 -Br 3 ( 85.64%) 0.9254*Al 1 s( 18.89%)p 4.29( 81.11%) -0.4344 0.0123 -0.5576 -0.0132 0.0000 0.0000 -0.7056 -0.0463 ( 14.36%) -0.3789*Br 3 s( 17.28%)p 4.79( 82.72%) -0.4157 -0.0001 0.7071 -0.0001 0.0000 0.0000 0.5720 0.0012 59. (0.09705) BD*( 1)Al 1 -Cl 7 ( 82.18%) 0.9066*Al 1 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 -0.4333 -0.0379 0.7037 0.0696 0.0000 0.0000 ( 17.82%) -0.4221*Cl 7 s( 22.24%)p 3.50( 77.76%) 0.4716 0.0004 0.4343 0.0048 -0.7674 -0.0072 0.0000 0.0000 60. (0.09705) BD*( 1)Al 1 -Cl 8 ( 82.18%) 0.9066*Al 1 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 -0.4333 -0.0379 -0.7037 -0.0696 0.0000 0.0000 ( 17.82%) -0.4221*Cl 8 s( 22.24%)p 3.50( 77.76%) 0.4716 0.0004 0.4343 0.0048 0.7674 0.0072 0.0000 0.0000 61. (0.16785) BD*( 1)Br 2 -Al 4 ( 14.36%) 0.3789*Br 2 s( 17.28%)p 4.79( 82.72%) -0.4157 -0.0001 -0.7071 0.0001 0.0000 0.0000 -0.5720 -0.0012 ( 85.64%) -0.9254*Al 4 s( 18.89%)p 4.29( 81.11%) -0.4344 0.0123 0.5576 0.0132 0.0000 0.0000 0.7056 0.0463 62. (0.16785) BD*( 1)Br 3 -Al 4 ( 14.36%) 0.3789*Br 3 s( 17.28%)p 4.79( 82.72%) -0.4157 -0.0001 -0.7071 0.0001 0.0000 0.0000 0.5720 0.0012 ( 85.64%) -0.9254*Al 4 s( 18.89%)p 4.29( 81.11%) -0.4344 0.0123 0.5576 0.0132 0.0000 0.0000 -0.7056 -0.0463 63. (0.09705) BD*( 1)Al 4 -Cl 5 ( 82.18%) 0.9066*Al 4 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 0.4333 0.0379 0.7037 0.0696 0.0000 0.0000 ( 17.82%) -0.4221*Cl 5 s( 22.24%)p 3.50( 77.76%) 0.4716 0.0004 -0.4343 -0.0048 -0.7674 -0.0072 0.0000 0.0000 64. (0.09705) BD*( 1)Al 4 -Cl 6 ( 82.18%) 0.9066*Al 4 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 0.4333 0.0379 -0.7037 -0.0696 0.0000 0.0000 ( 17.82%) -0.4221*Cl 6 s( 22.24%)p 3.50( 77.76%) 0.4716 0.0004 -0.4343 -0.0048 0.7674 0.0072 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Br 2 134.6 0.0 142.8 0.0 8.2 51.0 180.0 5.5 2. BD ( 1)Al 1 -Br 3 45.4 0.0 37.2 0.0 8.2 129.0 180.0 5.5 3. BD ( 1)Al 1 -Cl 7 90.0 118.6 90.0 121.4 2.8 -- -- -- 4. BD ( 1)Al 1 -Cl 8 90.0 241.4 90.0 238.6 2.8 -- -- -- 5. BD ( 1)Br 2 -Al 4 45.4 0.0 51.0 0.0 5.5 142.8 180.0 8.2 6. BD ( 1)Br 3 -Al 4 134.6 0.0 129.0 0.0 5.5 37.2 180.0 8.2 7. BD ( 1)Al 4 -Cl 5 90.0 61.4 90.0 58.6 2.8 -- -- -- 8. BD ( 1)Al 4 -Cl 6 90.0 298.6 90.0 301.4 2.8 -- -- -- 9. LP ( 1)Br 2 -- -- 180.0 0.0 -- -- -- -- 10. LP ( 2)Br 2 -- -- 90.0 90.0 -- -- -- -- 11. LP ( 1)Br 3 -- -- 0.0 0.0 -- -- -- -- 12. LP ( 2)Br 3 -- -- 90.0 90.0 -- -- -- -- 14. LP ( 2)Cl 5 -- -- 90.0 331.9 -- -- -- -- 15. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 17. LP ( 2)Cl 6 -- -- 90.0 28.1 -- -- -- -- 18. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 20. LP ( 2)Cl 7 -- -- 90.0 208.1 -- -- -- -- 21. LP ( 3)Cl 7 -- -- 0.0 0.0 -- -- -- -- 23. LP ( 2)Cl 8 -- -- 90.0 151.9 -- -- -- -- 24. LP ( 3)Cl 8 -- -- 0.0 0.0 -- -- -- -- 57. BD*( 1)Al 1 -Br 2 134.6 0.0 142.8 0.0 8.2 51.0 180.0 5.5 58. BD*( 1)Al 1 -Br 3 45.4 0.0 37.2 0.0 8.2 129.0 180.0 5.5 61. BD*( 1)Br 2 -Al 4 45.4 0.0 51.0 0.0 5.5 142.8 180.0 8.2 62. BD*( 1)Br 3 -Al 4 134.6 0.0 129.0 0.0 5.5 37.2 180.0 8.2 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Br 2 / 28. RY*( 4)Al 1 0.55 4.88 0.047 1. BD ( 1)Al 1 -Br 2 / 38. RY*( 2)Al 4 0.60 0.79 0.019 1. BD ( 1)Al 1 -Br 2 / 57. BD*( 1)Al 1 -Br 2 0.54 0.49 0.015 1. BD ( 1)Al 1 -Br 2 / 58. BD*( 1)Al 1 -Br 3 4.00 0.49 0.041 1. BD ( 1)Al 1 -Br 2 / 59. BD*( 1)Al 1 -Cl 7 2.33 0.59 0.034 1. BD ( 1)Al 1 -Br 2 / 60. BD*( 1)Al 1 -Cl 8 2.33 0.59 0.034 1. BD ( 1)Al 1 -Br 2 / 62. BD*( 1)Br 3 -Al 4 1.33 0.49 0.023 1. BD ( 1)Al 1 -Br 2 / 63. BD*( 1)Al 4 -Cl 5 0.68 0.59 0.018 1. BD ( 1)Al 1 -Br 2 / 64. BD*( 1)Al 4 -Cl 6 0.68 0.59 0.018 2. BD ( 1)Al 1 -Br 3 / 28. RY*( 4)Al 1 0.55 4.88 0.047 2. BD ( 1)Al 1 -Br 3 / 38. RY*( 2)Al 4 0.60 0.79 0.019 2. BD ( 1)Al 1 -Br 3 / 57. BD*( 1)Al 1 -Br 2 4.00 0.49 0.041 2. BD ( 1)Al 1 -Br 3 / 58. BD*( 1)Al 1 -Br 3 0.54 0.49 0.015 2. BD ( 1)Al 1 -Br 3 / 59. BD*( 1)Al 1 -Cl 7 2.33 0.59 0.034 2. BD ( 1)Al 1 -Br 3 / 60. BD*( 1)Al 1 -Cl 8 2.33 0.59 0.034 2. BD ( 1)Al 1 -Br 3 / 61. BD*( 1)Br 2 -Al 4 1.33 0.49 0.023 2. BD ( 1)Al 1 -Br 3 / 63. BD*( 1)Al 4 -Cl 5 0.68 0.59 0.018 2. BD ( 1)Al 1 -Br 3 / 64. BD*( 1)Al 4 -Cl 6 0.68 0.59 0.018 3. BD ( 1)Al 1 -Cl 7 / 28. RY*( 4)Al 1 0.53 4.94 0.046 3. BD ( 1)Al 1 -Cl 7 / 57. BD*( 1)Al 1 -Br 2 2.81 0.55 0.037 3. BD ( 1)Al 1 -Cl 7 / 58. BD*( 1)Al 1 -Br 3 2.81 0.55 0.037 3. BD ( 1)Al 1 -Cl 7 / 60. BD*( 1)Al 1 -Cl 8 2.42 0.66 0.036 4. BD ( 1)Al 1 -Cl 8 / 28. RY*( 4)Al 1 0.53 4.94 0.046 4. BD ( 1)Al 1 -Cl 8 / 57. BD*( 1)Al 1 -Br 2 2.81 0.55 0.037 4. BD ( 1)Al 1 -Cl 8 / 58. BD*( 1)Al 1 -Br 3 2.81 0.55 0.037 4. BD ( 1)Al 1 -Cl 8 / 59. BD*( 1)Al 1 -Cl 7 2.42 0.66 0.036 5. BD ( 1)Br 2 -Al 4 / 26. RY*( 2)Al 1 0.60 0.79 0.019 5. BD ( 1)Br 2 -Al 4 / 40. RY*( 4)Al 4 0.55 4.88 0.047 5. BD ( 1)Br 2 -Al 4 / 58. BD*( 1)Al 1 -Br 3 1.33 0.49 0.023 5. BD ( 1)Br 2 -Al 4 / 59. BD*( 1)Al 1 -Cl 7 0.68 0.59 0.018 5. BD ( 1)Br 2 -Al 4 / 60. BD*( 1)Al 1 -Cl 8 0.68 0.59 0.018 5. BD ( 1)Br 2 -Al 4 / 61. BD*( 1)Br 2 -Al 4 0.54 0.49 0.015 5. BD ( 1)Br 2 -Al 4 / 62. BD*( 1)Br 3 -Al 4 4.00 0.49 0.041 5. BD ( 1)Br 2 -Al 4 / 63. BD*( 1)Al 4 -Cl 5 2.33 0.59 0.034 5. BD ( 1)Br 2 -Al 4 / 64. BD*( 1)Al 4 -Cl 6 2.33 0.59 0.034 6. BD ( 1)Br 3 -Al 4 / 26. RY*( 2)Al 1 0.60 0.79 0.019 6. BD ( 1)Br 3 -Al 4 / 40. RY*( 4)Al 4 0.55 4.88 0.047 6. BD ( 1)Br 3 -Al 4 / 57. BD*( 1)Al 1 -Br 2 1.33 0.49 0.023 6. BD ( 1)Br 3 -Al 4 / 59. BD*( 1)Al 1 -Cl 7 0.68 0.59 0.018 6. BD ( 1)Br 3 -Al 4 / 60. BD*( 1)Al 1 -Cl 8 0.68 0.59 0.018 6. BD ( 1)Br 3 -Al 4 / 61. BD*( 1)Br 2 -Al 4 4.00 0.49 0.041 6. BD ( 1)Br 3 -Al 4 / 62. BD*( 1)Br 3 -Al 4 0.54 0.49 0.015 6. BD ( 1)Br 3 -Al 4 / 63. BD*( 1)Al 4 -Cl 5 2.33 0.59 0.034 6. BD ( 1)Br 3 -Al 4 / 64. BD*( 1)Al 4 -Cl 6 2.33 0.59 0.034 7. BD ( 1)Al 4 -Cl 5 / 40. RY*( 4)Al 4 0.53 4.94 0.046 7. BD ( 1)Al 4 -Cl 5 / 61. BD*( 1)Br 2 -Al 4 2.81 0.55 0.037 7. BD ( 1)Al 4 -Cl 5 / 62. BD*( 1)Br 3 -Al 4 2.81 0.55 0.037 7. BD ( 1)Al 4 -Cl 5 / 64. BD*( 1)Al 4 -Cl 6 2.42 0.66 0.036 8. BD ( 1)Al 4 -Cl 6 / 40. RY*( 4)Al 4 0.53 4.94 0.046 8. BD ( 1)Al 4 -Cl 6 / 61. BD*( 1)Br 2 -Al 4 2.81 0.55 0.037 8. BD ( 1)Al 4 -Cl 6 / 62. BD*( 1)Br 3 -Al 4 2.81 0.55 0.037 8. BD ( 1)Al 4 -Cl 6 / 63. BD*( 1)Al 4 -Cl 5 2.42 0.66 0.036 9. LP ( 1)Br 2 / 27. RY*( 3)Al 1 1.27 0.82 0.029 9. LP ( 1)Br 2 / 31. RY*( 3)Br 2 0.51 6.03 0.050 9. LP ( 1)Br 2 / 39. RY*( 3)Al 4 1.27 0.82 0.029 10. LP ( 2)Br 2 / 42. RY*( 2)Cl 5 0.54 3.74 0.041 10. LP ( 2)Br 2 / 46. RY*( 2)Cl 6 0.54 3.74 0.041 10. LP ( 2)Br 2 / 50. RY*( 2)Cl 7 0.54 3.74 0.041 10. LP ( 2)Br 2 / 54. RY*( 2)Cl 8 0.54 3.74 0.041 10. LP ( 2)Br 2 / 59. BD*( 1)Al 1 -Cl 7 3.58 0.42 0.035 10. LP ( 2)Br 2 / 60. BD*( 1)Al 1 -Cl 8 3.58 0.42 0.035 10. LP ( 2)Br 2 / 63. BD*( 1)Al 4 -Cl 5 3.58 0.42 0.035 10. LP ( 2)Br 2 / 64. BD*( 1)Al 4 -Cl 6 3.58 0.42 0.035 11. LP ( 1)Br 3 / 27. RY*( 3)Al 1 1.27 0.82 0.029 11. LP ( 1)Br 3 / 35. RY*( 3)Br 3 0.51 6.03 0.050 11. LP ( 1)Br 3 / 39. RY*( 3)Al 4 1.27 0.82 0.029 12. LP ( 2)Br 3 / 42. RY*( 2)Cl 5 0.54 3.74 0.041 12. LP ( 2)Br 3 / 46. RY*( 2)Cl 6 0.54 3.74 0.041 12. LP ( 2)Br 3 / 50. RY*( 2)Cl 7 0.54 3.74 0.041 12. LP ( 2)Br 3 / 54. RY*( 2)Cl 8 0.54 3.74 0.041 12. LP ( 2)Br 3 / 59. BD*( 1)Al 1 -Cl 7 3.58 0.42 0.035 12. LP ( 2)Br 3 / 60. BD*( 1)Al 1 -Cl 8 3.58 0.42 0.035 12. LP ( 2)Br 3 / 63. BD*( 1)Al 4 -Cl 5 3.58 0.42 0.035 12. LP ( 2)Br 3 / 64. BD*( 1)Al 4 -Cl 6 3.58 0.42 0.035 13. LP ( 1)Cl 5 / 37. RY*( 1)Al 4 3.44 0.93 0.050 13. LP ( 1)Cl 5 / 38. RY*( 2)Al 4 1.03 0.91 0.027 13. LP ( 1)Cl 5 / 40. RY*( 4)Al 4 0.73 5.00 0.054 13. LP ( 1)Cl 5 / 46. RY*( 2)Cl 6 0.50 4.04 0.040 13. LP ( 1)Cl 5 / 64. BD*( 1)Al 4 -Cl 6 1.37 0.72 0.029 14. LP ( 2)Cl 5 / 38. RY*( 2)Al 4 0.53 0.60 0.016 14. LP ( 2)Cl 5 / 48. RY*( 4)Cl 6 0.70 3.60 0.046 14. LP ( 2)Cl 5 / 61. BD*( 1)Br 2 -Al 4 4.98 0.30 0.035 14. LP ( 2)Cl 5 / 62. BD*( 1)Br 3 -Al 4 4.98 0.30 0.035 14. LP ( 2)Cl 5 / 64. BD*( 1)Al 4 -Cl 6 7.90 0.41 0.051 15. LP ( 3)Cl 5 / 61. BD*( 1)Br 2 -Al 4 7.47 0.30 0.043 15. LP ( 3)Cl 5 / 62. BD*( 1)Br 3 -Al 4 7.47 0.30 0.043 16. LP ( 1)Cl 6 / 37. RY*( 1)Al 4 3.44 0.93 0.050 16. LP ( 1)Cl 6 / 38. RY*( 2)Al 4 1.03 0.91 0.027 16. LP ( 1)Cl 6 / 40. RY*( 4)Al 4 0.73 5.00 0.054 16. LP ( 1)Cl 6 / 42. RY*( 2)Cl 5 0.50 4.04 0.040 16. LP ( 1)Cl 6 / 63. BD*( 1)Al 4 -Cl 5 1.37 0.72 0.029 17. LP ( 2)Cl 6 / 38. RY*( 2)Al 4 0.53 0.60 0.016 17. LP ( 2)Cl 6 / 44. RY*( 4)Cl 5 0.70 3.60 0.046 17. LP ( 2)Cl 6 / 61. BD*( 1)Br 2 -Al 4 4.98 0.30 0.035 17. LP ( 2)Cl 6 / 62. BD*( 1)Br 3 -Al 4 4.98 0.30 0.035 17. LP ( 2)Cl 6 / 63. BD*( 1)Al 4 -Cl 5 7.90 0.41 0.051 18. LP ( 3)Cl 6 / 61. BD*( 1)Br 2 -Al 4 7.47 0.30 0.043 18. LP ( 3)Cl 6 / 62. BD*( 1)Br 3 -Al 4 7.47 0.30 0.043 19. LP ( 1)Cl 7 / 25. RY*( 1)Al 1 3.44 0.93 0.050 19. LP ( 1)Cl 7 / 26. RY*( 2)Al 1 1.03 0.91 0.027 19. LP ( 1)Cl 7 / 28. RY*( 4)Al 1 0.73 5.00 0.054 19. LP ( 1)Cl 7 / 54. RY*( 2)Cl 8 0.50 4.04 0.040 19. LP ( 1)Cl 7 / 60. BD*( 1)Al 1 -Cl 8 1.37 0.72 0.029 20. LP ( 2)Cl 7 / 26. RY*( 2)Al 1 0.53 0.60 0.016 20. LP ( 2)Cl 7 / 56. RY*( 4)Cl 8 0.70 3.60 0.046 20. LP ( 2)Cl 7 / 57. BD*( 1)Al 1 -Br 2 4.98 0.30 0.035 20. LP ( 2)Cl 7 / 58. BD*( 1)Al 1 -Br 3 4.98 0.30 0.035 20. LP ( 2)Cl 7 / 60. BD*( 1)Al 1 -Cl 8 7.90 0.41 0.051 21. LP ( 3)Cl 7 / 57. BD*( 1)Al 1 -Br 2 7.47 0.30 0.043 21. LP ( 3)Cl 7 / 58. BD*( 1)Al 1 -Br 3 7.47 0.30 0.043 22. LP ( 1)Cl 8 / 25. RY*( 1)Al 1 3.44 0.93 0.050 22. LP ( 1)Cl 8 / 26. RY*( 2)Al 1 1.03 0.91 0.027 22. LP ( 1)Cl 8 / 28. RY*( 4)Al 1 0.73 5.00 0.054 22. LP ( 1)Cl 8 / 50. RY*( 2)Cl 7 0.50 4.04 0.040 22. LP ( 1)Cl 8 / 59. BD*( 1)Al 1 -Cl 7 1.37 0.72 0.029 23. LP ( 2)Cl 8 / 26. RY*( 2)Al 1 0.53 0.60 0.016 23. LP ( 2)Cl 8 / 52. RY*( 4)Cl 7 0.70 3.60 0.046 23. LP ( 2)Cl 8 / 57. BD*( 1)Al 1 -Br 2 4.98 0.30 0.035 23. LP ( 2)Cl 8 / 58. BD*( 1)Al 1 -Br 3 4.98 0.30 0.035 23. LP ( 2)Cl 8 / 59. BD*( 1)Al 1 -Cl 7 7.90 0.41 0.051 24. LP ( 3)Cl 8 / 57. BD*( 1)Al 1 -Br 2 7.47 0.30 0.043 24. LP ( 3)Cl 8 / 58. BD*( 1)Al 1 -Br 3 7.47 0.30 0.043 57. BD*( 1)Al 1 -Br 2 / 28. RY*( 4)Al 1 1.38 4.39 0.239 57. BD*( 1)Al 1 -Br 2 / 29. RY*( 1)Br 2 1.44 1.14 0.124 57. BD*( 1)Al 1 -Br 2 / 31. RY*( 3)Br 2 1.76 5.45 0.302 57. BD*( 1)Al 1 -Br 2 / 32. RY*( 4)Br 2 1.79 13.77 0.483 57. BD*( 1)Al 1 -Br 2 / 33. RY*( 1)Br 3 0.86 1.14 0.096 57. BD*( 1)Al 1 -Br 2 / 40. RY*( 4)Al 4 0.85 4.39 0.188 58. BD*( 1)Al 1 -Br 3 / 28. RY*( 4)Al 1 1.38 4.39 0.239 58. BD*( 1)Al 1 -Br 3 / 29. RY*( 1)Br 2 0.86 1.14 0.096 58. BD*( 1)Al 1 -Br 3 / 33. RY*( 1)Br 3 1.44 1.14 0.124 58. BD*( 1)Al 1 -Br 3 / 35. RY*( 3)Br 3 1.76 5.45 0.302 58. BD*( 1)Al 1 -Br 3 / 36. RY*( 4)Br 3 1.79 13.77 0.483 58. BD*( 1)Al 1 -Br 3 / 40. RY*( 4)Al 4 0.85 4.39 0.188 61. BD*( 1)Br 2 -Al 4 / 28. RY*( 4)Al 1 0.85 4.39 0.188 61. BD*( 1)Br 2 -Al 4 / 29. RY*( 1)Br 2 1.44 1.14 0.124 61. BD*( 1)Br 2 -Al 4 / 31. RY*( 3)Br 2 1.76 5.45 0.302 61. BD*( 1)Br 2 -Al 4 / 32. RY*( 4)Br 2 1.79 13.77 0.483 61. BD*( 1)Br 2 -Al 4 / 33. RY*( 1)Br 3 0.86 1.14 0.096 61. BD*( 1)Br 2 -Al 4 / 40. RY*( 4)Al 4 1.38 4.39 0.239 62. BD*( 1)Br 3 -Al 4 / 28. RY*( 4)Al 1 0.85 4.39 0.188 62. BD*( 1)Br 3 -Al 4 / 29. RY*( 1)Br 2 0.86 1.14 0.096 62. BD*( 1)Br 3 -Al 4 / 33. RY*( 1)Br 3 1.44 1.14 0.124 62. BD*( 1)Br 3 -Al 4 / 35. RY*( 3)Br 3 1.76 5.45 0.302 62. BD*( 1)Br 3 -Al 4 / 36. RY*( 4)Br 3 1.79 13.77 0.483 62. BD*( 1)Br 3 -Al 4 / 40. RY*( 4)Al 4 1.38 4.39 0.239 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Br 2 1.95590 -0.53391 58(g),59(g),60(g),62(v) 63(v),64(v),38(v),57(g) 28(g) 2. BD ( 1)Al 1 -Br 3 1.95590 -0.53391 57(g),59(g),60(g),61(v) 63(v),64(v),38(v),58(g) 28(g) 3. BD ( 1)Al 1 -Cl 7 1.96605 -0.60151 57(g),58(g),60(g),28(g) 4. BD ( 1)Al 1 -Cl 8 1.96605 -0.60151 57(g),58(g),59(g),28(g) 5. BD ( 1)Br 2 -Al 4 1.95590 -0.53391 62(g),63(g),64(g),58(v) 59(v),60(v),26(v),61(g) 40(g) 6. BD ( 1)Br 3 -Al 4 1.95590 -0.53391 61(g),63(g),64(g),57(v) 59(v),60(v),26(v),62(g) 40(g) 7. BD ( 1)Al 4 -Cl 5 1.96605 -0.60151 61(g),62(g),64(g),40(g) 8. BD ( 1)Al 4 -Cl 6 1.96605 -0.60151 61(g),62(g),63(g),40(g) 9. LP ( 1)Br 2 1.98115 -0.61961 27(v),39(v),31(g) 10. LP ( 2)Br 2 1.95464 -0.36574 59(v),60(v),63(v),64(v) 42(r),46(r),50(r),54(r) 11. LP ( 1)Br 3 1.98115 -0.61961 27(v),39(v),35(g) 12. LP ( 2)Br 3 1.95464 -0.36574 59(v),60(v),63(v),64(v) 42(r),46(r),50(r),54(r) 13. LP ( 1)Cl 5 1.97847 -0.66023 37(v),64(v),38(v),40(v) 63(g),46(r) 14. LP ( 2)Cl 5 1.92906 -0.34820 64(v),61(v),62(v),48(r) 38(v) 15. LP ( 3)Cl 5 1.92187 -0.34957 61(v),62(v) 16. LP ( 1)Cl 6 1.97847 -0.66023 37(v),63(v),38(v),40(v) 64(g),42(r) 17. LP ( 2)Cl 6 1.92906 -0.34820 63(v),61(v),62(v),44(r) 38(v) 18. LP ( 3)Cl 6 1.92187 -0.34957 61(v),62(v) 19. LP ( 1)Cl 7 1.97847 -0.66023 25(v),60(v),26(v),28(v) 59(g),54(r) 20. LP ( 2)Cl 7 1.92906 -0.34820 60(v),57(v),58(v),56(r) 26(v) 21. LP ( 3)Cl 7 1.92187 -0.34957 57(v),58(v) 22. LP ( 1)Cl 8 1.97847 -0.66023 25(v),59(v),26(v),28(v) 60(g),50(r) 23. LP ( 2)Cl 8 1.92906 -0.34820 59(v),57(v),58(v),52(r) 26(v) 24. LP ( 3)Cl 8 1.92187 -0.34957 57(v),58(v) 25. RY*( 1)Al 1 0.01431 0.26507 26. RY*( 2)Al 1 0.00816 0.25243 27. RY*( 3)Al 1 0.00686 0.20091 28. RY*( 4)Al 1 0.00056 4.34181 29. RY*( 1)Br 2 0.00040 1.08900 30. RY*( 2)Br 2 0.00026 0.55433 31. RY*( 3)Br 2 0.00020 5.40592 32. RY*( 4)Br 2 0.00002 13.72265 33. RY*( 1)Br 3 0.00040 1.08900 34. RY*( 2)Br 3 0.00026 0.55433 35. RY*( 3)Br 3 0.00020 5.40592 36. RY*( 4)Br 3 0.00002 13.72265 37. RY*( 1)Al 4 0.01431 0.26507 38. RY*( 2)Al 4 0.00816 0.25243 39. RY*( 3)Al 4 0.00686 0.20091 40. RY*( 4)Al 4 0.00056 4.34181 41. RY*( 1)Cl 5 0.00024 2.44190 42. RY*( 2)Cl 5 0.00009 3.37512 43. RY*( 3)Cl 5 0.00010 0.71017 44. RY*( 4)Cl 5 0.00003 3.25088 45. RY*( 1)Cl 6 0.00024 2.44190 46. RY*( 2)Cl 6 0.00009 3.37512 47. RY*( 3)Cl 6 0.00010 0.71017 48. RY*( 4)Cl 6 0.00003 3.25088 49. RY*( 1)Cl 7 0.00024 2.44190 50. RY*( 2)Cl 7 0.00009 3.37512 51. RY*( 3)Cl 7 0.00010 0.71017 52. RY*( 4)Cl 7 0.00003 3.25088 53. RY*( 1)Cl 8 0.00024 2.44190 54. RY*( 2)Cl 8 0.00009 3.37512 55. RY*( 3)Cl 8 0.00010 0.71017 56. RY*( 4)Cl 8 0.00003 3.25088 57. BD*( 1)Al 1 -Br 2 0.16785 -0.04678 58(g),61(g),62(v),32(g) 31(g),29(g),28(g),33(v) 40(v) 58. BD*( 1)Al 1 -Br 3 0.16785 -0.04678 57(g),62(g),61(v),36(g) 35(g),33(g),28(g),29(v) 40(v) 59. BD*( 1)Al 1 -Cl 7 0.09705 0.05734 60. BD*( 1)Al 1 -Cl 8 0.09705 0.05734 61. BD*( 1)Br 2 -Al 4 0.16785 -0.04678 62(g),57(g),58(v),32(g) 31(g),29(g),40(g),33(v) 28(v) 62. BD*( 1)Br 3 -Al 4 0.16785 -0.04678 61(g),58(g),57(v),36(g) 35(g),33(g),40(g),29(v) 28(v) 63. BD*( 1)Al 4 -Cl 5 0.09705 0.05734 64. BD*( 1)Al 4 -Cl 6 0.09705 0.05734 ------------------------------- Total Lewis 162.87702 ( 99.3153%) Valence non-Lewis 1.05963 ( 0.6461%) Rydberg non-Lewis 0.06334 ( 0.0386%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 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 --- -3.1172 -1.5998 0.0000 0.0000 0.0000 3.0050 Low frequencies --- 16.6606 52.3978 72.9198 Diagonal vibrational polarizability: 141.3175582 87.9978622 74.4549537 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 -- 16.6606 52.3978 72.9194 Red. masses -- 40.7602 34.9689 48.3339 Frc consts -- 0.0067 0.0566 0.1514 IR Inten -- 0.5165 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 -0.39 0.00 3 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 0.39 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 -- 79.8337 93.6070 94.2331 Red. masses -- 35.9354 32.7506 44.3029 Frc consts -- 0.1349 0.1691 0.2318 IR Inten -- 0.0000 0.0000 8.9070 Atom AN X Y Z X Y Z X Y Z 1 13 -0.17 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 0.14 2 35 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.33 3 35 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.33 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 -- 111.2699 119.1811 122.8683 Red. masses -- 40.7465 45.2975 39.5932 Frc consts -- 0.2972 0.3791 0.3522 IR Inten -- 13.4816 0.0000 11.4940 Atom AN X Y Z X Y Z X Y Z 1 13 0.15 0.00 0.00 0.00 0.00 -0.34 0.00 -0.34 0.00 2 35 0.26 0.00 0.00 0.37 0.00 0.00 0.00 0.27 0.00 3 35 0.26 0.00 0.00 -0.37 0.00 0.00 0.00 0.27 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 -- 150.0058 164.1225 218.7083 Red. masses -- 56.2067 31.9893 37.1555 Frc consts -- 0.7452 0.5077 1.0471 IR Inten -- 0.0000 0.0000 118.0255 Atom AN X Y Z X Y Z X Y Z 1 13 -0.29 0.00 0.00 0.00 0.00 0.67 -0.47 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 35 0.00 0.00 -0.51 -0.22 0.00 0.00 0.25 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 -- 229.6206 304.3028 424.3760 Red. masses -- 35.9820 30.2935 30.5592 Frc consts -- 1.1178 1.6528 3.2426 IR Inten -- 0.0000 163.3132 305.2475 Atom AN X Y Z X Y Z X Y Z 1 13 -0.43 0.00 0.00 0.00 0.00 0.68 0.53 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 35 0.00 0.00 0.21 0.00 0.00 -0.17 -0.04 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 -- 452.6886 563.1920 571.7386 Red. masses -- 29.8360 29.1619 29.0794 Frc consts -- 3.6024 5.4498 5.6006 IR Inten -- 0.0000 0.0000 211.7546 Atom AN X Y Z X Y Z X Y Z 1 13 0.57 0.00 0.00 0.00 0.60 0.00 0.00 0.61 0.00 2 35 0.00 0.00 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 3 35 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 -0.01 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 13 and mass 26.98154 Atom 2 has atomic number 35 and mass 78.91834 Atom 3 has atomic number 35 and mass 78.91834 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 -- 3690.199786647.488306673.13008 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) 0.02347 0.01303 0.01298 Rotational constants (GHZ): 0.48906 0.27149 0.27045 Zero-point vibrational energy 22978.6 (Joules/Mol) 5.49202 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.97 75.39 104.91 114.86 134.68 (Kelvin) 135.58 160.09 171.47 176.78 215.82 236.14 314.67 330.37 437.82 610.58 651.32 810.31 822.60 Zero-point correction= 0.008752 (Hartree/Particle) Thermal correction to Energy= 0.022110 Thermal correction to Enthalpy= 0.023054 Thermal correction to Gibbs Free Energy= -0.035640 Sum of electronic and zero-point Energies= -90.453621 Sum of electronic and thermal Energies= -90.440263 Sum of electronic and thermal Enthalpies= -90.439319 Sum of electronic and thermal Free Energies= -90.498012 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.874 37.603 123.531 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 30.704 Vibrational 12.097 31.641 49.360 Vibration 1 0.593 1.986 6.997 Vibration 2 0.596 1.977 4.725 Vibration 3 0.599 1.967 4.073 Vibration 4 0.600 1.963 3.895 Vibration 5 0.603 1.954 3.583 Vibration 6 0.603 1.953 3.570 Vibration 7 0.607 1.940 3.247 Vibration 8 0.609 1.933 3.114 Vibration 9 0.610 1.930 3.055 Vibration 10 0.618 1.903 2.672 Vibration 11 0.623 1.887 2.502 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 0.247194D+17 16.393038 37.746364 Total V=0 0.262249D+21 20.418714 47.015826 Vib (Bot) 0.832847D+02 1.920565 4.422264 Vib (Bot) 1 0.124347D+02 1.094634 2.520488 Vib (Bot) 2 0.394432D+01 0.595972 1.372277 Vib (Bot) 3 0.282722D+01 0.451360 1.039296 Vib (Bot) 4 0.257972D+01 0.411573 0.947682 Vib (Bot) 5 0.219507D+01 0.341448 0.786212 Vib (Bot) 6 0.218023D+01 0.338503 0.779432 Vib (Bot) 7 0.184018D+01 0.264859 0.609861 Vib (Bot) 8 0.171500D+01 0.234265 0.539416 Vib (Bot) 9 0.166211D+01 0.220659 0.508086 Vib (Bot) 10 0.135174D+01 0.130893 0.301392 Vib (Bot) 11 0.123022D+01 0.089982 0.207190 Vib (Bot) 12 0.904906D+00 -0.043396 -0.099924 Vib (Bot) 13 0.857898D+00 -0.066564 -0.153270 Vib (Bot) 14 0.623437D+00 -0.205207 -0.472507 Vib (Bot) 15 0.412371D+00 -0.384711 -0.885831 Vib (Bot) 16 0.377992D+00 -0.422518 -0.972883 Vib (Bot) 17 0.275109D+00 -0.560496 -1.290589 Vib (Bot) 18 0.268726D+00 -0.570690 -1.314063 Vib (V=0) 0.883570D+06 5.946241 13.691726 Vib (V=0) 1 0.129447D+02 1.112092 2.560687 Vib (V=0) 2 0.447589D+01 0.650879 1.498704 Vib (V=0) 3 0.337110D+01 0.527771 1.215238 Vib (V=0) 4 0.312773D+01 0.495229 1.140308 Vib (V=0) 5 0.275129D+01 0.439537 1.012071 Vib (V=0) 6 0.273683D+01 0.437248 1.006801 Vib (V=0) 7 0.240690D+01 0.381457 0.878338 Vib (V=0) 8 0.228640D+01 0.359153 0.826981 Vib (V=0) 9 0.223568D+01 0.349410 0.804547 Vib (V=0) 10 0.194125D+01 0.288081 0.663331 Vib (V=0) 11 0.182794D+01 0.261963 0.603191 Vib (V=0) 12 0.153385D+01 0.185784 0.427784 Vib (V=0) 13 0.149297D+01 0.174051 0.400767 Vib (V=0) 14 0.129917D+01 0.113666 0.261726 Vib (V=0) 15 0.114811D+01 0.059985 0.138120 Vib (V=0) 16 0.112680D+01 0.051847 0.119381 Vib (V=0) 17 0.107069D+01 0.029663 0.068301 Vib (V=0) 18 0.106764D+01 0.028424 0.065449 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.114500D+07 6.058805 13.950914 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000060460 0.000000000 0.000000000 2 35 0.000000000 0.000057939 0.000000000 3 35 0.000000000 -0.000057939 0.000000000 4 13 0.000060460 0.000000000 0.000000000 5 17 -0.000010085 0.000000000 -0.000008018 6 17 -0.000010085 0.000000000 0.000008018 7 17 0.000010085 0.000000000 -0.000008018 8 17 0.000010085 0.000000000 0.000008018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060460 RMS 0.000024739 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034681 RMS 0.000014046 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 --- 0.00187 0.01638 0.02641 0.02851 0.02913 Eigenvalues --- 0.03796 0.04754 0.04981 0.05264 0.05743 Eigenvalues --- 0.06164 0.07159 0.07507 0.10574 0.14367 Eigenvalues --- 0.14388 0.14470 0.14585 Angle between quadratic step and forces= 18.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019501 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.52D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.88969 0.00003 0.00000 0.00060 0.00060 4.89030 R2 4.88969 0.00003 0.00000 0.00060 0.00060 4.89030 R3 4.12056 -0.00001 0.00000 -0.00010 -0.00010 4.12046 R4 4.12056 -0.00001 0.00000 -0.00010 -0.00010 4.12046 R5 4.88969 0.00003 0.00000 0.00060 0.00060 4.89030 R6 4.88969 0.00003 0.00000 0.00060 0.00060 4.89030 R7 4.12056 -0.00001 0.00000 -0.00010 -0.00010 4.12046 R8 4.12056 -0.00001 0.00000 -0.00010 -0.00010 4.12046 A1 1.55545 0.00001 0.00000 0.00009 0.00009 1.55555 A2 1.91834 -0.00001 0.00000 -0.00011 -0.00011 1.91823 A3 1.91834 -0.00001 0.00000 -0.00011 -0.00011 1.91823 A4 1.91834 -0.00001 0.00000 -0.00011 -0.00011 1.91823 A5 1.91834 -0.00001 0.00000 -0.00011 -0.00011 1.91823 A6 2.14481 0.00001 0.00000 0.00028 0.00028 2.14509 A7 1.58614 -0.00001 0.00000 -0.00009 -0.00009 1.58604 A8 1.58614 -0.00001 0.00000 -0.00009 -0.00009 1.58604 A9 1.55545 0.00001 0.00000 0.00009 0.00009 1.55555 A10 1.91834 -0.00001 0.00000 -0.00011 -0.00011 1.91823 A11 1.91834 -0.00001 0.00000 -0.00011 -0.00011 1.91823 A12 1.91834 -0.00001 0.00000 -0.00011 -0.00011 1.91823 A13 1.91834 -0.00001 0.00000 -0.00011 -0.00011 1.91823 A14 2.14481 0.00001 0.00000 0.00028 0.00028 2.14509 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.93556 0.00000 0.00000 -0.00010 -0.00010 1.93547 D3 -1.93556 0.00000 0.00000 0.00010 0.00010 -1.93547 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.93556 0.00000 0.00000 0.00010 0.00010 -1.93547 D6 1.93556 0.00000 0.00000 -0.00010 -0.00010 1.93547 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.93556 0.00000 0.00000 0.00010 0.00010 -1.93547 D9 1.93556 0.00000 0.00000 -0.00010 -0.00010 1.93547 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.93556 0.00000 0.00000 -0.00010 -0.00010 1.93547 D12 -1.93556 0.00000 0.00000 0.00010 0.00010 -1.93547 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000585 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-5.296151D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.5875 -DE/DX = 0.0 ! ! R2 R(1,3) 2.5875 -DE/DX = 0.0 ! ! R3 R(1,7) 2.1805 -DE/DX = 0.0 ! ! R4 R(1,8) 2.1805 -DE/DX = 0.0 ! ! R5 R(2,4) 2.5875 -DE/DX = 0.0 ! ! R6 R(3,4) 2.5875 -DE/DX = 0.0 ! ! R7 R(4,5) 2.1805 -DE/DX = 0.0 ! ! R8 R(4,6) 2.1805 -DE/DX = 0.0 ! ! A1 A(2,1,3) 89.121 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.9128 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.9128 -DE/DX = 0.0 ! ! A4 A(3,1,7) 109.9128 -DE/DX = 0.0 ! ! A5 A(3,1,8) 109.9128 -DE/DX = 0.0 ! ! A6 A(7,1,8) 122.8884 -DE/DX = 0.0 ! ! A7 A(1,2,4) 90.879 -DE/DX = 0.0 ! ! A8 A(1,3,4) 90.879 -DE/DX = 0.0 ! ! A9 A(2,4,3) 89.121 -DE/DX = 0.0 ! ! A10 A(2,4,5) 109.9128 -DE/DX = 0.0 ! ! A11 A(2,4,6) 109.9128 -DE/DX = 0.0 ! ! A12 A(3,4,5) 109.9128 -DE/DX = 0.0 ! ! A13 A(3,4,6) 109.9128 -DE/DX = 0.0 ! ! A14 A(5,4,6) 122.8884 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,4) 110.8997 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) -110.8997 -DE/DX = 0.0 ! ! D4 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(7,1,3,4) -110.8997 -DE/DX = 0.0 ! ! D6 D(8,1,3,4) 110.8997 -DE/DX = 0.0 ! ! D7 D(1,2,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,4,5) -110.8997 -DE/DX = 0.0 ! ! D9 D(1,2,4,6) 110.8997 -DE/DX = 0.0 ! ! D10 D(1,3,4,2) 0.0 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) 110.8997 -DE/DX = 0.0 ! ! D12 D(1,3,4,6) -110.8997 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-005|Freq|RB3LYP|LANL2DZ|Al2Br2Cl4|MG441 7|14-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LY P/LANL2DZ Freq||bridging_br_opt||0,1|Al,-1.843629862,0.,0.|Br,0.,1.815 5606833,0.|Br,0.,-1.8155606833,0.|Al,1.843629862,0.,0.|Cl,2.8859445465 ,0.,1.9152534146|Cl,2.8859445465,0.,-1.9152534146|Cl,-2.8859445465,0., 1.9152534146|Cl,-2.8859445465,0.,-1.9152534146||Version=EM64W-G09RevD. 01|State=1-AG|HF=-90.4623726|RMSD=2.405e-010|RMSF=2.474e-005|ZeroPoint =0.0087521|Thermal=0.0221098|Dipole=0.,0.,0.|DipoleDeriv=2.2473899,0., 0.,0.,1.4181888,0.,0.,0.,1.5686744,-1.0530241,0.,0.,0.,-0.6508232,0.,0 .,0.,-0.3409981,-1.0530241,0.,0.,0.,-0.6508232,0.,0.,0.,-0.3409981,2.2 473899,0.,0.,0.,1.4181889,0.,0.,0.,1.5686744,-0.5971829,0.,-0.0972354, 0.,-0.3836828,0.,-0.2032828,0.,-0.6138381,-0.5971829,0.,0.0972354,0.,- 0.3836828,0.,0.2032828,0.,-0.6138381,-0.5971829,0.,0.0972354,0.,-0.383 6828,0.,0.2032828,0.,-0.6138381,-0.5971829,0.,-0.0972354,0.,-0.3836828 ,0.,-0.2032828,0.,-0.6138381|Polar=130.9444766,0.,82.3423578,0.,0.,106 .5971333|PG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)]|NImag=0||0.124737 60,0.,0.05044407,0.,0.,0.22541360,-0.02061062,-0.00676961,0.,0.0462387 8,-0.01752562,-0.02848756,0.,0.,0.07003720,0.,0.,-0.00646901,0.,0.,0.0 1079449,-0.02061062,0.00676961,0.,0.00660874,0.,0.,0.04623878,0.017525 62,-0.02848756,0.,0.,-0.01555304,0.,0.,0.07003720,0.,0.,-0.00646901,0. ,0.,0.00287331,0.,0.,0.01079449,-0.01687604,0.,0.,-0.02061062,0.017525 62,0.,-0.02061062,-0.01752562,0.,0.12473760,0.,0.02744114,0.,0.0067696 1,-0.02848756,0.,-0.00676961,-0.02848756,0.,0.,0.05044407,0.,0.,0.0055 1274,0.,0.,-0.00646901,0.,0.,-0.00646901,0.,0.,0.22541360,0.00215057,0 .,0.00019370,-0.00290657,0.00125948,-0.00282978,-0.00290657,-0.0012594 8,-0.00282978,-0.03547073,0.,-0.05472386,0.03908404,0.,-0.00369809,0., 0.00407674,0.00062274,0.00187210,-0.00407674,0.00062274,-0.00187210,0. ,-0.00675696,0.,0.,0.00585591,0.00153275,0.,-0.00115414,-0.00190480,-0 .00027438,-0.00018244,-0.00190480,0.00027438,-0.00018244,-0.05088849,0 .,-0.10784002,0.05702704,0.,0.11252992,0.00215057,0.,-0.00019370,-0.00 290657,0.00125948,0.00282978,-0.00290657,-0.00125948,0.00282978,-0.035 47073,0.,0.05472386,0.00090983,0.,-0.00325361,0.03908404,0.,-0.0036980 9,0.,0.00407674,0.00062274,-0.00187210,-0.00407674,0.00062274,0.001872 10,0.,-0.00675696,0.,0.,0.00228233,0.,0.,0.00585591,-0.00153275,0.,-0. 00115414,0.00190480,0.00027438,-0.00018244,0.00190480,-0.00027437,-0.0 0018244,0.05088849,0.,-0.10784002,0.00325361,0.,-0.00373507,-0.0570270 4,0.,0.11252992,-0.03547073,0.,0.05472386,-0.00290657,-0.00125948,0.00 282978,-0.00290657,0.00125948,0.00282978,0.00215057,0.,-0.00019370,-0. 00045532,0.,-0.00025858,-0.00040525,0.,0.00034950,0.03908404,0.,-0.006 75696,0.,-0.00407674,0.00062274,0.00187210,0.00407674,0.00062274,-0.00 187210,0.,-0.00369809,0.,0.,0.00050581,0.,0.,0.00056552,0.,0.,0.005855 91,0.05088849,0.,-0.10784002,0.00190480,-0.00027438,-0.00018244,0.0019 0480,0.00027438,-0.00018244,-0.00153275,0.,-0.00115414,0.00025858,0.,0 .00057954,0.00034950,0.,-0.00001534,-0.05702704,0.,0.11252992,-0.03547 073,0.,-0.05472386,-0.00290657,-0.00125948,-0.00282978,-0.00290657,0.0 0125948,-0.00282978,0.00215057,0.,0.00019370,-0.00040525,0.,-0.0003495 0,-0.00045532,0.,0.00025858,0.00090983,0.,0.00325361,0.03908404,0.,-0. 00675696,0.,-0.00407674,0.00062274,-0.00187210,0.00407674,0.00062274,0 .00187210,0.,-0.00369809,0.,0.,0.00056552,0.,0.,0.00050581,0.,0.,0.002 28233,0.,0.,0.00585591,-0.05088849,0.,-0.10784002,-0.00190480,0.000274 37,-0.00018244,-0.00190480,-0.00027438,-0.00018244,0.00153275,0.,-0.00 115414,-0.00034950,0.,-0.00001534,-0.00025858,0.,0.00057954,-0.0032536 1,0.,-0.00373507,0.05702704,0.,0.11252992||0.00006046,0.,0.,0.,-0.0000 5794,0.,0.,0.00005794,0.,-0.00006046,0.,0.,0.00001008,0.,0.00000802,0. 00001008,0.,-0.00000802,-0.00001008,0.,0.00000802,-0.00001008,0.,-0.00 000802|||@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 14 14:35:18 2019.