Entering Link 1 = C:\G09W\l1.exe PID= 3012. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 06-Mar-2012 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\hgl09\Desktop\module 2\mini\al2cl4br2trans\al2cl4br2tr ans_pre_opt.chk ----------------------------------- # opt b3lyp/3-21g 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=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- al2cl4br2trans_pre_opt ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -2.36768 -0.00001 0.00005 Al 1.11394 -0.00001 -0.00002 Cl -0.65734 -0.00018 -1.63791 Cl -0.65725 0.00009 1.63795 Cl -3.38788 1.90827 -0.00007 Br 2.19761 2.02504 -0.00023 Cl 2.17091 -1.97495 0.00011 Br -3.49456 -2.10767 0.00026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3682 estimate D2E/DX2 ! ! R2 R(1,4) 2.3682 estimate D2E/DX2 ! ! R3 R(1,5) 2.1639 estimate D2E/DX2 ! ! R4 R(1,8) 2.39 estimate D2E/DX2 ! ! R5 R(2,3) 2.4125 estimate D2E/DX2 ! ! R6 R(2,4) 2.4125 estimate D2E/DX2 ! ! R7 R(2,6) 2.2968 estimate D2E/DX2 ! ! R8 R(2,7) 2.24 estimate D2E/DX2 ! ! A1 A(3,1,4) 87.5207 estimate D2E/DX2 ! ! A2 A(3,1,5) 109.909 estimate D2E/DX2 ! ! A3 A(3,1,8) 109.9089 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.9085 estimate D2E/DX2 ! ! A5 A(4,1,8) 109.9086 estimate D2E/DX2 ! ! A6 A(5,1,8) 123.7388 estimate D2E/DX2 ! ! A7 A(3,2,4) 85.5215 estimate D2E/DX2 ! ! A8 A(3,2,6) 110.2685 estimate D2E/DX2 ! ! A9 A(3,2,7) 110.2686 estimate D2E/DX2 ! ! A10 A(4,2,6) 110.269 estimate D2E/DX2 ! ! A11 A(4,2,7) 110.2691 estimate D2E/DX2 ! ! A12 A(6,2,7) 123.692 estimate D2E/DX2 ! ! A13 A(1,3,2) 93.4788 estimate D2E/DX2 ! ! A14 A(1,4,2) 93.4789 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -0.0016 estimate D2E/DX2 ! ! D2 D(5,1,3,2) 110.2914 estimate D2E/DX2 ! ! D3 D(8,1,3,2) -110.2948 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0016 estimate D2E/DX2 ! ! D5 D(5,1,4,2) -110.2919 estimate D2E/DX2 ! ! D6 D(8,1,4,2) 110.2951 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0016 estimate D2E/DX2 ! ! D8 D(6,2,3,1) -109.9669 estimate D2E/DX2 ! ! D9 D(7,2,3,1) 109.9701 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -0.0016 estimate D2E/DX2 ! ! D11 D(6,2,4,1) 109.9663 estimate D2E/DX2 ! ! D12 D(7,2,4,1) -109.9696 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 -2.367680 -0.000012 0.000053 2 13 0 1.113938 -0.000005 -0.000018 3 17 0 -0.657339 -0.000178 -1.637912 4 17 0 -0.657253 0.000093 1.637946 5 17 0 -3.387876 1.908274 -0.000070 6 35 0 2.197610 2.025042 -0.000225 7 17 0 2.170909 -1.974951 0.000108 8 35 0 -3.494561 -2.107674 0.000263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.481618 0.000000 3 Cl 2.368163 2.412492 0.000000 4 Cl 2.368175 2.412477 3.275858 0.000000 5 Cl 2.163875 4.889566 3.712216 3.712217 0.000000 6 Br 4.994268 2.296772 3.864488 3.864488 5.586706 7 Cl 4.949664 2.240000 3.818615 3.818614 6.780820 8 Br 2.390000 5.067596 3.895508 3.895511 4.017365 6 7 8 6 Br 0.000000 7 Cl 4.000083 0.000000 8 Br 7.034213 5.667023 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.597064 -0.663135 -0.000035 2 13 0 1.637014 0.626207 0.000036 3 17 0 -0.008390 -0.029590 1.637930 4 17 0 -0.008209 -0.029809 -1.637928 5 17 0 -1.838028 -2.813551 0.000088 6 35 0 3.393573 -0.853543 0.000243 7 17 0 1.887452 2.852163 -0.000090 8 35 0 -3.424355 0.877355 -0.000245 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5687442 0.2099789 0.1730669 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1594.0014139118 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31140773. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22481869 A.U. after 14 cycles Convg = 0.9254D-09 -V/T = 1.9993 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -479.57599-479.56382-100.90176-100.90145-100.84485 Alpha occ. eigenvalues -- -100.84277 -62.12950 -62.11682 -55.80472 -55.80009 Alpha occ. eigenvalues -- -55.73265 -55.72999 -55.72993 -55.72013 -55.71735 Alpha occ. eigenvalues -- -55.71729 -9.46736 -9.46620 -9.41191 -9.40837 Alpha occ. eigenvalues -- -8.64716 -8.63378 -7.23488 -7.23469 -7.23252 Alpha occ. eigenvalues -- -7.23219 -7.22825 -7.22780 -7.18160 -7.17854 Alpha occ. eigenvalues -- -7.17428 -7.17427 -7.17096 -7.17094 -6.43836 Alpha occ. eigenvalues -- -6.42789 -6.42773 -6.42504 -6.41447 -6.41438 Alpha occ. eigenvalues -- -4.26220 -4.25796 -2.81157 -2.81099 -2.81034 Alpha occ. eigenvalues -- -2.80742 -2.80681 -2.80595 -2.53084 -2.52740 Alpha occ. eigenvalues -- -2.52738 -2.51915 -2.51915 -2.51728 -2.51407 Alpha occ. eigenvalues -- -2.51404 -2.50575 -2.50575 -0.91470 -0.88997 Alpha occ. eigenvalues -- -0.84603 -0.83598 -0.80463 -0.78587 -0.52011 Alpha occ. eigenvalues -- -0.50112 -0.46239 -0.43409 -0.43029 -0.41204 Alpha occ. eigenvalues -- -0.40352 -0.39837 -0.39388 -0.37426 -0.35772 Alpha occ. eigenvalues -- -0.35258 -0.34957 -0.34905 -0.33106 -0.32871 Alpha occ. eigenvalues -- -0.31718 -0.31626 Alpha virt. eigenvalues -- -0.11332 -0.08979 -0.06420 -0.00959 -0.00443 Alpha virt. eigenvalues -- -0.00078 0.01832 0.03014 0.12422 0.14980 Alpha virt. eigenvalues -- 0.16006 0.16972 0.17794 0.19183 0.20531 Alpha virt. eigenvalues -- 0.25740 0.49010 0.51082 0.51863 0.53801 Alpha virt. eigenvalues -- 0.55584 0.56231 0.57928 0.58265 0.63130 Alpha virt. eigenvalues -- 0.63230 0.63458 0.64841 0.65305 0.66721 Alpha virt. eigenvalues -- 0.68306 0.68383 0.72751 0.73055 0.76128 Alpha virt. eigenvalues -- 0.76595 0.84967 0.85857 0.96753 0.99392 Alpha virt. eigenvalues -- 24.43024 24.58240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.403015 -0.076510 0.075868 0.075867 0.259416 -0.004623 2 Al -0.076510 11.385843 0.078713 0.078713 -0.003086 0.336805 3 Cl 0.075868 0.078713 17.348263 -0.045331 -0.017528 -0.016093 4 Cl 0.075867 0.078713 -0.045331 17.348263 -0.017528 -0.016093 5 Cl 0.259416 -0.003086 -0.017528 -0.017528 17.136657 0.000010 6 Br -0.004623 0.336805 -0.016093 -0.016093 0.000010 34.900372 7 Cl -0.003390 0.255742 -0.013630 -0.013631 0.000000 -0.014045 8 Br 0.329693 -0.004516 -0.015240 -0.015240 -0.013422 0.000000 7 8 1 Al -0.003390 0.329693 2 Al 0.255742 -0.004516 3 Cl -0.013630 -0.015240 4 Cl -0.013631 -0.015240 5 Cl 0.000000 -0.013422 6 Br -0.014045 0.000000 7 Cl 17.145646 0.000009 8 Br 0.000009 34.930089 Mulliken atomic charges: 1 1 Al 0.940664 2 Al 0.948297 3 Cl -0.395021 4 Cl -0.395020 5 Cl -0.344518 6 Br -0.186331 7 Cl -0.356700 8 Br -0.211372 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.940664 2 Al 0.948297 3 Cl -0.395021 4 Cl -0.395020 5 Cl -0.344518 6 Br -0.186331 7 Cl -0.356700 8 Br -0.211372 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 5367.8717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5253 Y= -0.3327 Z= 0.0000 Tot= 0.6218 Quadrupole moment (field-independent basis, Debye-Ang): XX= -120.3784 YY= -129.6301 ZZ= -116.5273 XY= -4.0107 XZ= 0.0000 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8002 YY= -7.4515 ZZ= 5.6513 XY= -4.0107 XZ= 0.0000 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.8223 YYY= -1.4663 ZZZ= 0.0001 XYY= -1.1778 XXY= -2.3868 XXZ= 0.0004 XZZ= 0.2877 YZZ= 0.0798 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3690.9983 YYYY= -1739.4907 ZZZZ= -575.5444 XXXY= -209.0709 XXXZ= -0.0741 YYYX= -261.5168 YYYZ= 0.0295 ZZZX= -0.0697 ZZZY= 0.0273 XXYY= -918.1943 XXZZ= -685.1707 YYZZ= -365.5678 XXYZ= 0.0094 YYXZ= -0.0187 ZZXY= -49.2615 N-N= 1.594001413912D+03 E-N=-2.096743334365D+04 KE= 7.443108070175D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.012404371 -0.021928198 0.000002669 2 13 0.005621881 -0.012114473 0.000000015 3 17 0.003915438 -0.000505984 0.000016976 4 17 0.003914474 -0.000505902 -0.000016973 5 17 -0.000223518 0.001117303 -0.000000099 6 35 0.000300483 -0.001696913 0.000000198 7 17 -0.010209275 0.016629758 -0.000000961 8 35 0.009084887 0.019004408 -0.000001825 ------------------------------------------------------------------- Cartesian Forces: Max 0.021928198 RMS 0.008349141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021044808 RMS 0.005094168 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 --- 0.00230 0.08882 0.10881 0.11037 0.11521 Eigenvalues --- 0.11617 0.12414 0.12414 0.12873 0.12873 Eigenvalues --- 0.12891 0.13348 0.16555 0.17088 0.17549 Eigenvalues --- 0.18089 0.21002 0.25000 RFO step: Lambda=-7.20489987D-03 EMin= 2.30000002D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03715042 RMS(Int)= 0.00329259 Iteration 2 RMS(Cart)= 0.00302318 RMS(Int)= 0.00003501 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00003500 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47518 0.00229 0.00000 0.01586 0.01585 4.49103 R2 4.47520 0.00229 0.00000 0.01585 0.01584 4.49105 R3 4.08913 0.00109 0.00000 0.00503 0.00503 4.09416 R4 4.51645 -0.02104 0.00000 -0.21916 -0.21916 4.29729 R5 4.55895 -0.00258 0.00000 -0.01990 -0.01990 4.53905 R6 4.55892 -0.00257 0.00000 -0.01990 -0.01989 4.53903 R7 4.34027 -0.00136 0.00000 -0.01169 -0.01169 4.32858 R8 4.23299 -0.01948 0.00000 -0.10937 -0.10937 4.12361 A1 1.52752 -0.00081 0.00000 -0.00633 -0.00636 1.52116 A2 1.91827 -0.00035 0.00000 -0.00567 -0.00568 1.91259 A3 1.91827 0.00112 0.00000 0.00983 0.00982 1.92809 A4 1.91827 -0.00035 0.00000 -0.00567 -0.00568 1.91259 A5 1.91827 0.00112 0.00000 0.00983 0.00982 1.92809 A6 2.15965 -0.00072 0.00000 -0.00290 -0.00289 2.15676 A7 1.49263 0.00121 0.00000 0.00851 0.00850 1.50113 A8 1.92455 0.00146 0.00000 0.01173 0.01164 1.93619 A9 1.92455 -0.00193 0.00000 -0.01398 -0.01398 1.91057 A10 1.92456 0.00146 0.00000 0.01172 0.01164 1.93620 A11 1.92456 -0.00193 0.00000 -0.01398 -0.01398 1.91058 A12 2.15883 0.00008 0.00000 -0.00094 -0.00092 2.15791 A13 1.63151 -0.00020 0.00000 -0.00109 -0.00107 1.63045 A14 1.63152 -0.00020 0.00000 -0.00109 -0.00107 1.63045 D1 -0.00003 -0.00033 0.00000 -0.00004 -0.00008 -0.00011 D2 1.92495 -0.00103 0.00000 -0.00893 -0.00891 1.91603 D3 -1.92501 -0.00132 0.00000 -0.00904 -0.00905 -1.93406 D4 0.00003 0.00033 0.00000 0.00004 0.00008 0.00011 D5 -1.92496 0.00103 0.00000 0.00893 0.00891 -1.91604 D6 1.92501 0.00132 0.00000 0.00904 0.00905 1.93407 D7 0.00003 0.00032 0.00000 0.00004 0.00008 0.00010 D8 -1.91928 -0.00175 0.00000 -0.01617 -0.01626 -1.93555 D9 1.91934 -0.00140 0.00000 -0.01249 -0.01247 1.90687 D10 -0.00003 -0.00032 0.00000 -0.00004 -0.00008 -0.00010 D11 1.91927 0.00175 0.00000 0.01617 0.01626 1.93554 D12 -1.91933 0.00140 0.00000 0.01249 0.01247 -1.90686 Item Value Threshold Converged? Maximum Force 0.021045 0.000450 NO RMS Force 0.005094 0.000300 NO Maximum Displacement 0.135866 0.001800 NO RMS Displacement 0.039371 0.001200 NO Predicted change in Energy=-3.832300D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.371638 -0.033786 0.000057 2 13 0 1.106417 0.000114 -0.000020 3 17 0 -0.650101 -0.017267 -1.638243 4 17 0 -0.650017 -0.016995 1.638279 5 17 0 -3.392572 1.877124 -0.000067 6 35 0 2.205934 2.009553 -0.000223 7 17 0 2.119893 -1.932378 0.000106 8 35 0 -3.450167 -2.035777 0.000256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.478221 0.000000 3 Cl 2.376550 2.401964 0.000000 4 Cl 2.376559 2.401952 3.276521 0.000000 5 Cl 2.166537 4.874840 3.713958 3.713956 0.000000 6 Br 5.012923 2.290585 3.866270 3.866269 5.600071 7 Cl 4.876321 2.182122 3.744957 3.744957 6.700714 8 Br 2.274026 4.990723 3.820920 3.820921 3.913325 6 7 8 6 Br 0.000000 7 Cl 3.942869 0.000000 8 Br 6.953860 5.571020 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.627072 -0.614351 0.000039 2 13 0 -1.627420 0.612965 -0.000038 3 17 0 0.016287 -0.006622 -1.638260 4 17 0 0.016110 -0.006845 1.638261 5 17 0 1.887106 -2.765226 -0.000085 6 35 0 -3.379718 -0.862240 -0.000241 7 17 0 -1.872691 2.781259 0.000088 8 35 0 3.357110 0.861508 0.000238 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5862085 0.2132675 0.1769287 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1611.8135362344 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=31140773. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22848441 A.U. after 13 cycles Convg = 0.9424D-08 -V/T = 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000103348 0.001209999 0.000000286 2 13 -0.000201555 -0.001618711 -0.000000465 3 17 0.002554147 0.000235336 -0.000021214 4 17 0.002553503 0.000235379 0.000021183 5 17 0.000551165 0.000887137 -0.000000132 6 35 0.000654970 -0.000003950 0.000000027 7 17 -0.002823184 0.003479992 -0.000000146 8 35 -0.003392394 -0.004425182 0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.004425182 RMS 0.001707611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005503653 RMS 0.001568059 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= -3.67D-03 DEPred=-3.83D-03 R= 9.57D-01 SS= 1.41D+00 RLast= 2.52D-01 DXNew= 5.0454D-01 7.5690D-01 Trust test= 9.57D-01 RLast= 2.52D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.09519 0.10869 0.11484 0.11613 Eigenvalues --- 0.12464 0.12468 0.12595 0.12754 0.12835 Eigenvalues --- 0.13231 0.13349 0.15455 0.16578 0.17576 Eigenvalues --- 0.18090 0.20997 0.25002 RFO step: Lambda=-6.44046954D-04 EMin= 2.30026596D-03 Quartic linear search produced a step of -0.04386. Iteration 1 RMS(Cart)= 0.01820260 RMS(Int)= 0.00007410 Iteration 2 RMS(Cart)= 0.00008671 RMS(Int)= 0.00002647 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49103 0.00167 -0.00070 0.01408 0.01338 4.50441 R2 4.49105 0.00167 -0.00069 0.01407 0.01338 4.50443 R3 4.09416 0.00052 -0.00022 0.00310 0.00288 4.09704 R4 4.29729 0.00550 0.00961 0.02563 0.03524 4.33253 R5 4.53905 -0.00150 0.00087 -0.01460 -0.01373 4.52533 R6 4.53903 -0.00150 0.00087 -0.01459 -0.01372 4.52531 R7 4.32858 0.00031 0.00051 0.00097 0.00148 4.33006 R8 4.12361 -0.00439 0.00480 -0.04028 -0.03548 4.08813 A1 1.52116 -0.00081 0.00028 -0.00637 -0.00611 1.51505 A2 1.91259 -0.00112 0.00025 -0.01057 -0.01038 1.90222 A3 1.92809 0.00141 -0.00043 0.01254 0.01210 1.94020 A4 1.91259 -0.00112 0.00025 -0.01057 -0.01038 1.90221 A5 1.92809 0.00141 -0.00043 0.01254 0.01210 1.94019 A6 2.15676 -0.00003 0.00013 0.00024 0.00039 2.15715 A7 1.50113 0.00052 -0.00037 0.00560 0.00521 1.50634 A8 1.93619 0.00072 -0.00051 0.00913 0.00859 1.94478 A9 1.91057 -0.00111 0.00061 -0.01154 -0.01094 1.89963 A10 1.93620 0.00072 -0.00051 0.00913 0.00859 1.94478 A11 1.91058 -0.00111 0.00061 -0.01154 -0.01094 1.89964 A12 2.15791 0.00029 0.00004 0.00056 0.00061 2.15852 A13 1.63045 0.00014 0.00005 0.00038 0.00045 1.63090 A14 1.63045 0.00014 0.00005 0.00038 0.00045 1.63090 D1 -0.00011 0.00013 0.00000 -0.00083 -0.00086 -0.00096 D2 1.91603 -0.00143 0.00039 -0.01517 -0.01472 1.90131 D3 -1.93406 -0.00120 0.00040 -0.01296 -0.01258 -1.94664 D4 0.00011 -0.00013 0.00000 0.00083 0.00086 0.00096 D5 -1.91604 0.00143 -0.00039 0.01517 0.01472 -1.90132 D6 1.93407 0.00120 -0.00040 0.01296 0.01258 1.94665 D7 0.00010 -0.00013 0.00000 0.00083 0.00085 0.00096 D8 -1.93555 -0.00116 0.00071 -0.01177 -0.01109 -1.94663 D9 1.90687 -0.00119 0.00055 -0.01004 -0.00948 1.89739 D10 -0.00010 0.00013 0.00000 -0.00083 -0.00085 -0.00096 D11 1.93554 0.00116 -0.00071 0.01177 0.01109 1.94663 D12 -1.90686 0.00119 -0.00055 0.01004 0.00948 -1.89738 Item Value Threshold Converged? Maximum Force 0.005504 0.000450 NO RMS Force 0.001568 0.000300 NO Maximum Displacement 0.055165 0.001800 NO RMS Displacement 0.018216 0.001200 NO Predicted change in Energy=-3.318336D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.371895 -0.046647 0.000059 2 13 0 1.106416 0.011141 -0.000022 3 17 0 -0.640356 -0.019158 -1.637842 4 17 0 -0.640273 -0.018886 1.637878 5 17 0 -3.373665 1.876094 -0.000068 6 35 0 2.219457 2.014016 -0.000223 7 17 0 2.097423 -1.911871 0.000105 8 35 0 -3.479360 -2.054102 0.000259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.478790 0.000000 3 Cl 2.383632 2.394699 0.000000 4 Cl 2.383640 2.394690 3.275721 0.000000 5 Cl 2.168059 4.852749 3.707461 3.707459 0.000000 6 Br 5.032578 2.291368 3.872225 3.872224 5.594823 7 Cl 4.842919 2.163347 3.709537 3.709538 6.654434 8 Br 2.292674 5.029370 3.858019 3.858020 3.931617 6 7 8 6 Br 0.000000 7 Cl 3.927783 0.000000 8 Br 7.001864 5.578596 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.625219 0.615538 -0.000041 2 13 0 -1.628936 -0.614284 0.000040 3 17 0 0.005739 0.002132 1.637860 4 17 0 0.005561 0.002354 -1.637860 5 17 0 1.846778 2.772246 0.000086 6 35 0 -3.402506 0.836515 0.000241 7 17 0 -1.840392 -2.767272 -0.000087 8 35 0 3.395296 -0.841576 -0.000240 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5913091 0.2112270 0.1759653 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1609.5869243398 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=31140773. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22887036 A.U. after 13 cycles Convg = 0.9553D-08 -V/T = 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001054349 -0.002205449 0.000000571 2 13 -0.001324268 0.002833983 -0.000000657 3 17 0.000968017 0.000161655 -0.000037966 4 17 0.000967569 0.000161694 0.000037969 5 17 0.000434192 0.000427124 -0.000000093 6 35 0.000274551 -0.000167822 0.000000048 7 17 0.000148573 -0.001548167 0.000000171 8 35 -0.000414285 0.000336982 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.002833983 RMS 0.000932465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001444069 RMS 0.000600883 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.86D-04 DEPred=-3.32D-04 R= 1.16D+00 SS= 1.41D+00 RLast= 7.34D-02 DXNew= 8.4853D-01 2.2015D-01 Trust test= 1.16D+00 RLast= 7.34D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05942 0.10868 0.11507 0.11611 Eigenvalues --- 0.12454 0.12485 0.12618 0.12717 0.12816 Eigenvalues --- 0.13229 0.13353 0.16522 0.17406 0.18070 Eigenvalues --- 0.20589 0.20987 0.25003 RFO step: Lambda=-1.24694161D-04 EMin= 2.30040813D-03 Quartic linear search produced a step of 0.20658. Iteration 1 RMS(Cart)= 0.01158698 RMS(Int)= 0.00005505 Iteration 2 RMS(Cart)= 0.00006005 RMS(Int)= 0.00002816 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50441 0.00065 0.00276 0.00634 0.00911 4.51352 R2 4.50443 0.00065 0.00276 0.00634 0.00910 4.51353 R3 4.09704 0.00018 0.00059 0.00120 0.00179 4.09883 R4 4.33253 -0.00009 0.00728 -0.00866 -0.00138 4.33115 R5 4.52533 -0.00056 -0.00284 -0.00613 -0.00897 4.51635 R6 4.52531 -0.00056 -0.00283 -0.00613 -0.00897 4.51634 R7 4.33006 -0.00001 0.00031 -0.00054 -0.00023 4.32983 R8 4.08813 0.00144 -0.00733 0.00681 -0.00052 4.08762 A1 1.51505 -0.00029 -0.00126 -0.00273 -0.00401 1.51104 A2 1.90222 -0.00076 -0.00214 -0.00825 -0.01044 1.89177 A3 1.94020 0.00082 0.00250 0.00879 0.01127 1.95146 A4 1.90221 -0.00076 -0.00214 -0.00825 -0.01044 1.89177 A5 1.94019 0.00082 0.00250 0.00879 0.01127 1.95146 A6 2.15715 0.00003 0.00008 0.00039 0.00050 2.15764 A7 1.50634 0.00021 0.00108 0.00247 0.00353 1.50986 A8 1.94478 0.00043 0.00177 0.00612 0.00786 1.95263 A9 1.89963 -0.00068 -0.00226 -0.00787 -0.01014 1.88949 A10 1.94478 0.00043 0.00177 0.00611 0.00785 1.95264 A11 1.89964 -0.00068 -0.00226 -0.00787 -0.01014 1.88949 A12 2.15852 0.00025 0.00013 0.00113 0.00127 2.15979 A13 1.63090 0.00004 0.00009 0.00013 0.00024 1.63114 A14 1.63090 0.00004 0.00009 0.00013 0.00024 1.63114 D1 -0.00096 0.00009 -0.00018 0.00086 0.00066 -0.00030 D2 1.90131 -0.00085 -0.00304 -0.00931 -0.01229 1.88902 D3 -1.94664 -0.00076 -0.00260 -0.00834 -0.01097 -1.95761 D4 0.00096 -0.00009 0.00018 -0.00086 -0.00066 0.00030 D5 -1.90132 0.00086 0.00304 0.00931 0.01229 -1.88903 D6 1.94665 0.00076 0.00260 0.00833 0.01096 1.95761 D7 0.00096 -0.00009 0.00018 -0.00085 -0.00065 0.00030 D8 -1.94663 -0.00067 -0.00229 -0.00895 -0.01128 -1.95791 D9 1.89739 -0.00077 -0.00196 -0.00871 -0.01065 1.88674 D10 -0.00096 0.00009 -0.00018 0.00085 0.00065 -0.00030 D11 1.94663 0.00067 0.00229 0.00895 0.01128 1.95791 D12 -1.89738 0.00077 0.00196 0.00871 0.01065 -1.88674 Item Value Threshold Converged? Maximum Force 0.001444 0.000450 NO RMS Force 0.000601 0.000300 NO Maximum Displacement 0.030666 0.001800 NO RMS Displacement 0.011590 0.001200 NO Predicted change in Energy=-7.389977D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.373248 -0.060634 0.000061 2 13 0 1.104971 0.023356 -0.000025 3 17 0 -0.635197 -0.019161 -1.637668 4 17 0 -0.635114 -0.018889 1.637704 5 17 0 -3.359844 1.871001 -0.000068 6 35 0 2.228957 2.019970 -0.000223 7 17 0 2.082809 -1.906081 0.000105 8 35 0 -3.495587 -2.058974 0.000259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.479234 0.000000 3 Cl 2.388452 2.389951 0.000000 4 Cl 2.388457 2.389945 3.275372 0.000000 5 Cl 2.169006 4.832015 3.698398 3.698397 0.000000 6 Br 5.050665 2.291247 3.878487 3.878486 5.590787 7 Cl 4.823083 2.163075 3.691927 3.691928 6.624864 8 Br 2.291944 5.049875 3.876271 3.876272 3.932319 6 7 8 6 Br 0.000000 7 Cl 3.928770 0.000000 8 Br 7.029097 5.580492 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.628381 0.609881 -0.000043 2 13 0 -1.629969 -0.610045 0.000044 3 17 0 0.000383 -0.000171 1.637686 4 17 0 0.000204 0.000050 -1.637686 5 17 0 1.822958 2.770142 0.000087 6 35 0 -3.417786 0.822967 0.000241 7 17 0 -1.817242 -2.764997 -0.000087 8 35 0 3.415314 -0.825347 -0.000241 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5948503 0.2100631 0.1754614 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1608.7391828733 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=31140773. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22897846 A.U. after 10 cycles Convg = 0.9063D-08 -V/T = 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000282204 -0.001316535 0.000000413 2 13 -0.000756737 0.002569064 -0.000000488 3 17 0.000070753 0.000085393 -0.000069210 4 17 0.000070465 0.000085422 0.000069198 5 17 0.000293873 0.000224813 -0.000000062 6 35 0.000115616 -0.000205438 0.000000040 7 17 0.000583680 -0.001769919 0.000000162 8 35 -0.000095446 0.000327201 -0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.002569064 RMS 0.000730346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001841030 RMS 0.000418116 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.08D-04 DEPred=-7.39D-05 R= 1.46D+00 SS= 1.41D+00 RLast= 4.68D-02 DXNew= 8.4853D-01 1.4036D-01 Trust test= 1.46D+00 RLast= 4.68D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.03476 0.10879 0.11577 0.11609 Eigenvalues --- 0.12401 0.12487 0.12514 0.12814 0.12824 Eigenvalues --- 0.13123 0.13354 0.16500 0.17321 0.18218 Eigenvalues --- 0.20971 0.22463 0.25048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.06915223D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.84657 -0.84657 Iteration 1 RMS(Cart)= 0.01095879 RMS(Int)= 0.00006189 Iteration 2 RMS(Cart)= 0.00006648 RMS(Int)= 0.00004105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004105 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.51352 0.00008 0.00771 -0.00170 0.00601 4.51953 R2 4.51353 0.00008 0.00771 -0.00170 0.00600 4.51954 R3 4.09883 0.00006 0.00151 0.00006 0.00158 4.10040 R4 4.33115 -0.00024 -0.00117 -0.00014 -0.00131 4.32984 R5 4.51635 -0.00001 -0.00760 0.00242 -0.00518 4.51117 R6 4.51634 -0.00001 -0.00759 0.00242 -0.00517 4.51117 R7 4.32983 -0.00012 -0.00019 -0.00164 -0.00183 4.32800 R8 4.08762 0.00184 -0.00044 0.01003 0.00960 4.09722 A1 1.51104 0.00001 -0.00340 0.00118 -0.00225 1.50879 A2 1.89177 -0.00047 -0.00884 -0.00231 -0.01122 1.88055 A3 1.95146 0.00038 0.00954 0.00140 0.01090 1.96237 A4 1.89177 -0.00047 -0.00884 -0.00231 -0.01122 1.88055 A5 1.95146 0.00038 0.00954 0.00140 0.01090 1.96236 A6 2.15764 0.00011 0.00042 0.00066 0.00112 2.15876 A7 1.50986 0.00005 0.00299 -0.00054 0.00242 1.51228 A8 1.95263 0.00025 0.00665 0.00157 0.00818 1.96081 A9 1.88949 -0.00033 -0.00858 -0.00128 -0.00988 1.87961 A10 1.95264 0.00025 0.00665 0.00157 0.00817 1.96081 A11 1.88949 -0.00033 -0.00859 -0.00128 -0.00988 1.87961 A12 2.15979 0.00007 0.00108 -0.00021 0.00089 2.16068 A13 1.63114 -0.00003 0.00021 -0.00032 -0.00008 1.63106 A14 1.63114 -0.00003 0.00021 -0.00032 -0.00008 1.63106 D1 -0.00030 0.00005 0.00056 0.00050 0.00103 0.00073 D2 1.88902 -0.00047 -0.01040 -0.00165 -0.01196 1.87706 D3 -1.95761 -0.00040 -0.00928 -0.00163 -0.01097 -1.96858 D4 0.00030 -0.00005 -0.00056 -0.00050 -0.00103 -0.00073 D5 -1.88903 0.00047 0.01040 0.00165 0.01197 -1.87706 D6 1.95761 0.00040 0.00928 0.00163 0.01097 1.96858 D7 0.00030 -0.00005 -0.00055 -0.00050 -0.00103 -0.00073 D8 -1.95791 -0.00037 -0.00955 -0.00214 -0.01174 -1.96965 D9 1.88674 -0.00040 -0.00901 -0.00208 -0.01107 1.87568 D10 -0.00030 0.00005 0.00055 0.00050 0.00103 0.00073 D11 1.95791 0.00037 0.00955 0.00214 0.01175 1.96965 D12 -1.88674 0.00040 0.00901 0.00208 0.01106 -1.87568 Item Value Threshold Converged? Maximum Force 0.001841 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.027810 0.001800 NO RMS Displacement 0.010967 0.001200 NO Predicted change in Energy=-4.346493D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.374234 -0.074411 0.000065 2 13 0 1.103409 0.036710 -0.000029 3 17 0 -0.632446 -0.018020 -1.637890 4 17 0 -0.632362 -0.017747 1.637926 5 17 0 -3.345381 1.865970 -0.000069 6 35 0 2.238381 2.025984 -0.000222 7 17 0 2.070686 -1.903719 0.000105 8 35 0 -3.510304 -2.064178 0.000259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.479419 0.000000 3 Cl 2.391632 2.387211 0.000000 4 Cl 2.391635 2.387209 3.275815 0.000000 5 Cl 2.169840 4.810190 3.686719 3.686718 0.000000 6 Br 5.068321 2.290277 3.886071 3.886069 5.586054 7 Cl 4.806629 2.168153 3.680463 3.680464 6.598813 8 Br 2.291250 5.069525 3.892603 3.892605 3.933607 6 7 8 6 Br 0.000000 7 Cl 3.933280 0.000000 8 Br 7.055267 5.583296 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.631423 0.604167 -0.000047 2 13 0 -1.631377 -0.604342 0.000047 3 17 0 -0.003038 -0.000438 1.637908 4 17 0 -0.003218 -0.000217 -1.637908 5 17 0 1.799150 2.767514 0.000087 6 35 0 -3.432714 0.810067 0.000241 7 17 0 -1.795501 -2.766275 -0.000087 8 35 0 3.433963 -0.810286 -0.000241 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5977762 0.2089516 0.1749428 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1607.6563403430 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=31140773. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22902771 A.U. after 10 cycles Convg = 0.9835D-08 -V/T = 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000224015 -0.000458850 0.000000225 2 13 0.000083240 0.000733224 -0.000000184 3 17 -0.000441062 -0.000018481 -0.000053080 4 17 -0.000441198 -0.000018469 0.000053049 5 17 0.000077604 0.000073825 -0.000000022 6 35 0.000057511 -0.000069698 0.000000010 7 17 0.000257613 -0.000548250 0.000000047 8 35 0.000182277 0.000306699 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000733224 RMS 0.000267289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000602902 RMS 0.000166368 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.92D-05 DEPred=-4.35D-05 R= 1.13D+00 SS= 1.41D+00 RLast= 4.59D-02 DXNew= 8.4853D-01 1.3777D-01 Trust test= 1.13D+00 RLast= 4.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.03233 0.10871 0.11476 0.11608 Eigenvalues --- 0.12182 0.12434 0.12477 0.12857 0.12898 Eigenvalues --- 0.13355 0.13895 0.16476 0.17226 0.17897 Eigenvalues --- 0.18466 0.20979 0.25026 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.42560968D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45505 -0.81588 0.36082 Iteration 1 RMS(Cart)= 0.00178484 RMS(Int)= 0.00001400 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00001392 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001392 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.51953 -0.00027 -0.00055 -0.00129 -0.00184 4.51769 R2 4.51954 -0.00027 -0.00055 -0.00129 -0.00184 4.51769 R3 4.10040 0.00003 0.00007 0.00031 0.00038 4.10079 R4 4.32984 -0.00035 -0.00010 -0.00256 -0.00266 4.32718 R5 4.51117 0.00028 0.00088 0.00136 0.00224 4.51342 R6 4.51117 0.00028 0.00088 0.00136 0.00224 4.51341 R7 4.32800 -0.00003 -0.00075 0.00053 -0.00022 4.32778 R8 4.09722 0.00060 0.00455 -0.00080 0.00375 4.10097 A1 1.50879 0.00018 0.00042 0.00080 0.00124 1.51003 A2 1.88055 -0.00012 -0.00134 -0.00078 -0.00210 1.87846 A3 1.96237 -0.00002 0.00090 0.00028 0.00118 1.96355 A4 1.88055 -0.00012 -0.00134 -0.00078 -0.00210 1.87846 A5 1.96236 -0.00002 0.00090 0.00028 0.00118 1.96355 A6 2.15876 0.00011 0.00033 0.00031 0.00063 2.15939 A7 1.51228 -0.00005 -0.00017 -0.00030 -0.00047 1.51181 A8 1.96081 0.00009 0.00089 0.00084 0.00174 1.96255 A9 1.87961 -0.00003 -0.00084 -0.00053 -0.00136 1.87825 A10 1.96081 0.00009 0.00089 0.00084 0.00174 1.96255 A11 1.87961 -0.00003 -0.00084 -0.00053 -0.00136 1.87825 A12 2.16068 -0.00007 -0.00006 -0.00034 -0.00040 2.16027 A13 1.63106 -0.00007 -0.00013 -0.00025 -0.00038 1.63067 A14 1.63106 -0.00007 -0.00013 -0.00025 -0.00038 1.63067 D1 0.00073 0.00000 0.00023 -0.00017 0.00007 0.00080 D2 1.87706 -0.00008 -0.00101 -0.00077 -0.00181 1.87525 D3 -1.96858 -0.00005 -0.00104 -0.00084 -0.00187 -1.97045 D4 -0.00073 0.00000 -0.00023 0.00017 -0.00007 -0.00080 D5 -1.87706 0.00008 0.00101 0.00077 0.00181 -1.87525 D6 1.96858 0.00005 0.00104 0.00084 0.00187 1.97045 D7 -0.00073 0.00000 -0.00023 0.00017 -0.00007 -0.00080 D8 -1.96965 -0.00009 -0.00128 -0.00070 -0.00196 -1.97161 D9 1.87568 -0.00005 -0.00119 -0.00050 -0.00170 1.87398 D10 0.00073 0.00000 0.00023 -0.00017 0.00007 0.00080 D11 1.96965 0.00009 0.00128 0.00070 0.00196 1.97161 D12 -1.87568 0.00005 0.00119 0.00050 0.00170 -1.87398 Item Value Threshold Converged? Maximum Force 0.000603 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.005369 0.001800 NO RMS Displacement 0.001785 0.001200 NO Predicted change in Energy=-3.165514D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.373981 -0.076657 0.000066 2 13 0 1.103037 0.039036 -0.000030 3 17 0 -0.633993 -0.017940 -1.638299 4 17 0 -0.633910 -0.017667 1.638335 5 17 0 -3.342540 1.865243 -0.000069 6 35 0 2.240321 2.026855 -0.000222 7 17 0 2.069664 -1.903933 0.000106 8 35 0 -3.510851 -2.064347 0.000259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.478942 0.000000 3 Cl 2.390657 2.388398 0.000000 4 Cl 2.390659 2.388396 3.276633 0.000000 5 Cl 2.170042 4.806057 3.683260 3.683259 0.000000 6 Br 5.071149 2.290162 3.889237 3.889234 5.585200 7 Cl 4.804677 2.170138 3.681182 3.681183 6.595350 8 Br 2.289844 5.070718 3.892167 3.892170 3.933193 6 7 8 6 Br 0.000000 7 Cl 3.934491 0.000000 8 Br 7.057898 5.582820 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.631872 -0.602888 -0.000048 2 13 0 1.631401 0.602967 0.000048 3 17 0 0.001462 -0.000208 1.638317 4 17 0 0.001643 -0.000430 -1.638317 5 17 0 -1.795426 -2.766758 0.000088 6 35 0 3.435118 -0.808219 0.000240 7 17 0 1.792762 2.767097 -0.000088 8 35 0 -3.435157 0.808335 -0.000241 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5981022 0.2088420 0.1749053 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1607.5710370980 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=31140773. SCF Done: E(RB3LYP) = -7438.22903264 A.U. after 11 cycles Convg = 0.3938D-08 -V/T = 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000216713 -0.000036557 0.000000123 2 13 0.000144637 0.000138665 -0.000000105 3 17 -0.000211331 -0.000022386 0.000005487 4 17 -0.000211433 -0.000022387 -0.000005501 5 17 0.000023021 0.000049108 -0.000000006 6 35 0.000010132 -0.000064252 0.000000004 7 17 0.000014510 -0.000035652 0.000000002 8 35 0.000013751 -0.000006538 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216713 RMS 0.000088450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000148743 RMS 0.000054706 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.93D-06 DEPred=-3.17D-06 R= 1.56D+00 SS= 1.41D+00 RLast= 9.44D-03 DXNew= 8.4853D-01 2.8325D-02 Trust test= 1.56D+00 RLast= 9.44D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.03104 0.08311 0.10921 0.11608 Eigenvalues --- 0.11859 0.12442 0.12465 0.12779 0.12883 Eigenvalues --- 0.12902 0.13354 0.16467 0.16570 0.17886 Eigenvalues --- 0.20293 0.21148 0.24901 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.43712823D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40351 -0.44094 0.03927 -0.00183 Iteration 1 RMS(Cart)= 0.00108428 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.51769 -0.00015 -0.00095 -0.00076 -0.00171 4.51598 R2 4.51769 -0.00015 -0.00095 -0.00076 -0.00171 4.51598 R3 4.10079 0.00003 0.00010 0.00018 0.00028 4.10107 R4 4.32718 0.00000 -0.00103 0.00089 -0.00014 4.32704 R5 4.51342 0.00011 0.00108 0.00042 0.00151 4.51492 R6 4.51341 0.00011 0.00108 0.00042 0.00151 4.51492 R7 4.32778 -0.00005 -0.00002 -0.00059 -0.00061 4.32717 R8 4.10097 0.00004 0.00115 -0.00042 0.00074 4.10170 A1 1.51003 0.00008 0.00058 0.00030 0.00088 1.51091 A2 1.87846 -0.00004 -0.00044 -0.00030 -0.00075 1.87771 A3 1.96355 -0.00003 0.00009 0.00004 0.00013 1.96368 A4 1.87846 -0.00004 -0.00044 -0.00030 -0.00075 1.87771 A5 1.96355 -0.00003 0.00009 0.00004 0.00013 1.96368 A6 2.15939 0.00006 0.00021 0.00022 0.00043 2.15982 A7 1.51181 -0.00003 -0.00027 -0.00019 -0.00046 1.51135 A8 1.96255 0.00005 0.00041 0.00036 0.00077 1.96332 A9 1.87825 -0.00001 -0.00020 -0.00023 -0.00043 1.87782 A10 1.96255 0.00005 0.00041 0.00036 0.00077 1.96332 A11 1.87825 -0.00001 -0.00020 -0.00023 -0.00043 1.87782 A12 2.16027 -0.00004 -0.00019 -0.00011 -0.00030 2.15997 A13 1.63067 -0.00002 -0.00015 -0.00005 -0.00021 1.63047 A14 1.63067 -0.00002 -0.00015 -0.00005 -0.00021 1.63047 D1 0.00080 -0.00001 -0.00001 -0.00075 -0.00076 0.00005 D2 1.87525 -0.00003 -0.00031 -0.00098 -0.00129 1.87396 D3 -1.97045 -0.00001 -0.00036 -0.00093 -0.00129 -1.97174 D4 -0.00080 0.00001 0.00001 0.00075 0.00076 -0.00005 D5 -1.87525 0.00003 0.00031 0.00098 0.00129 -1.87396 D6 1.97045 0.00001 0.00036 0.00093 0.00129 1.97174 D7 -0.00080 0.00001 0.00001 0.00075 0.00076 -0.00005 D8 -1.97161 -0.00003 -0.00037 0.00040 0.00003 -1.97159 D9 1.87398 -0.00001 -0.00029 0.00044 0.00015 1.87412 D10 0.00080 -0.00001 -0.00001 -0.00075 -0.00076 0.00005 D11 1.97161 0.00003 0.00037 -0.00040 -0.00003 1.97159 D12 -1.87398 0.00001 0.00029 -0.00044 -0.00015 -1.87412 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.004122 0.001800 NO RMS Displacement 0.001084 0.001200 YES Predicted change in Energy=-6.116728D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.373638 -0.077309 0.000066 2 13 0 1.102916 0.039840 -0.000030 3 17 0 -0.635020 -0.018804 -1.638441 4 17 0 -0.634937 -0.018531 1.638477 5 17 0 -3.340359 1.865673 -0.000070 6 35 0 2.240192 2.027294 -0.000222 7 17 0 2.070155 -1.903261 0.000106 8 35 0 -3.511562 -2.064313 0.000258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.478527 0.000000 3 Cl 2.389753 2.389194 0.000000 4 Cl 2.389755 2.389193 3.276918 0.000000 5 Cl 2.170191 4.803786 3.681627 3.681626 0.000000 6 Br 5.071172 2.289841 3.890646 3.890643 5.582891 7 Cl 4.804310 2.170528 3.681574 3.681574 6.593825 8 Br 2.289772 5.071574 3.891521 3.891524 3.933713 6 7 8 6 Br 0.000000 7 Cl 3.934231 0.000000 8 Br 7.058606 5.584040 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.631585 -0.602464 0.000048 2 13 0 -1.631520 0.602649 -0.000048 3 17 0 -0.000257 0.000286 -1.638459 4 17 0 -0.000438 0.000064 1.638459 5 17 0 1.792509 -2.766680 -0.000088 6 35 0 -3.435429 -0.807770 -0.000240 7 17 0 -1.792880 2.767171 0.000088 8 35 0 3.435923 0.807294 0.000240 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5982301 0.2088205 0.1749050 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1607.5823361299 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=31140773. SCF Done: E(RB3LYP) = -7438.22903343 A.U. after 11 cycles Convg = 0.7414D-08 -V/T = 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000070150 0.000017806 0.000000073 2 13 0.000055175 -0.000069094 -0.000000062 3 17 -0.000049582 -0.000010442 0.000012587 4 17 -0.000049648 -0.000010445 -0.000012591 5 17 0.000001931 0.000021384 0.000000004 6 35 0.000018341 0.000004104 -0.000000006 7 17 -0.000040198 0.000065109 -0.000000010 8 35 -0.000006168 -0.000018423 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070150 RMS 0.000032635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000079100 RMS 0.000019732 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.86D-07 DEPred=-6.12D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 4.94D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.03056 0.06417 0.11043 0.11609 Eigenvalues --- 0.11774 0.12451 0.12457 0.12664 0.12896 Eigenvalues --- 0.12901 0.13353 0.16462 0.16513 0.18030 Eigenvalues --- 0.20745 0.21660 0.24867 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.69623173D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.41663 -0.45173 -0.03143 0.12013 -0.05360 Iteration 1 RMS(Cart)= 0.00024529 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.51598 -0.00004 -0.00056 -0.00009 -0.00065 4.51533 R2 4.51598 -0.00004 -0.00056 -0.00009 -0.00065 4.51533 R3 4.10107 0.00002 0.00009 0.00003 0.00012 4.10119 R4 4.32704 0.00002 0.00005 0.00013 0.00018 4.32722 R5 4.51492 0.00002 0.00041 0.00000 0.00041 4.51533 R6 4.51492 0.00002 0.00041 0.00000 0.00041 4.51533 R7 4.32717 0.00002 -0.00014 0.00027 0.00014 4.32731 R8 4.10170 -0.00008 -0.00049 0.00001 -0.00048 4.10123 A1 1.51091 0.00002 0.00026 0.00000 0.00025 1.51116 A2 1.87771 0.00000 -0.00005 0.00000 -0.00005 1.87766 A3 1.96368 -0.00001 -0.00011 -0.00002 -0.00013 1.96355 A4 1.87771 0.00000 -0.00005 0.00000 -0.00005 1.87766 A5 1.96368 -0.00001 -0.00011 -0.00002 -0.00013 1.96355 A6 2.15982 0.00002 0.00011 0.00003 0.00014 2.15996 A7 1.51135 -0.00001 -0.00015 -0.00004 -0.00019 1.51116 A8 1.96332 0.00001 0.00014 0.00003 0.00016 1.96349 A9 1.87782 -0.00001 -0.00002 -0.00004 -0.00005 1.87777 A10 1.96332 0.00001 0.00014 0.00003 0.00016 1.96349 A11 1.87782 -0.00001 -0.00002 -0.00004 -0.00005 1.87777 A12 2.15997 -0.00001 -0.00010 0.00003 -0.00007 2.15990 A13 1.63047 0.00000 -0.00005 0.00002 -0.00003 1.63043 A14 1.63047 0.00000 -0.00005 0.00002 -0.00003 1.63043 D1 0.00005 -0.00001 -0.00035 0.00029 -0.00007 -0.00002 D2 1.87396 0.00000 -0.00034 0.00028 -0.00005 1.87391 D3 -1.97174 0.00000 -0.00033 0.00031 -0.00002 -1.97176 D4 -0.00005 0.00001 0.00035 -0.00029 0.00007 0.00002 D5 -1.87396 0.00000 0.00034 -0.00028 0.00005 -1.87391 D6 1.97174 0.00000 0.00033 -0.00031 0.00002 1.97176 D7 -0.00005 0.00001 0.00035 -0.00029 0.00007 0.00002 D8 -1.97159 -0.00001 0.00026 -0.00030 -0.00005 -1.97163 D9 1.87412 0.00000 0.00029 -0.00034 -0.00005 1.87407 D10 0.00005 -0.00001 -0.00035 0.00029 -0.00007 -0.00002 D11 1.97159 0.00001 -0.00026 0.00030 0.00005 1.97163 D12 -1.87412 0.00000 -0.00029 0.00034 0.00005 -1.87407 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000603 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-5.307128D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3898 -DE/DX = 0.0 ! ! R2 R(1,4) 2.3898 -DE/DX = 0.0 ! ! R3 R(1,5) 2.1702 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2898 -DE/DX = 0.0 ! ! R5 R(2,3) 2.3892 -DE/DX = 0.0 ! ! R6 R(2,4) 2.3892 -DE/DX = 0.0 ! ! R7 R(2,6) 2.2898 -DE/DX = 0.0 ! ! R8 R(2,7) 2.1705 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 86.5685 -DE/DX = 0.0 ! ! A2 A(3,1,5) 107.585 -DE/DX = 0.0 ! ! A3 A(3,1,8) 112.5106 -DE/DX = 0.0 ! ! A4 A(4,1,5) 107.5849 -DE/DX = 0.0 ! ! A5 A(4,1,8) 112.5107 -DE/DX = 0.0 ! ! A6 A(5,1,8) 123.7485 -DE/DX = 0.0 ! ! A7 A(3,2,4) 86.5938 -DE/DX = 0.0 ! ! A8 A(3,2,6) 112.4902 -DE/DX = 0.0 ! ! A9 A(3,2,7) 107.5912 -DE/DX = 0.0 ! ! A10 A(4,2,6) 112.4901 -DE/DX = 0.0 ! ! A11 A(4,2,7) 107.5912 -DE/DX = 0.0 ! ! A12 A(6,2,7) 123.7573 -DE/DX = 0.0 ! ! A13 A(1,3,2) 93.4188 -DE/DX = 0.0 ! ! A14 A(1,4,2) 93.4188 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0026 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 107.3698 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) -112.9722 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) -0.0026 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) -107.3699 -DE/DX = 0.0 ! ! D6 D(8,1,4,2) 112.9721 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -0.0026 -DE/DX = 0.0 ! ! D8 D(6,2,3,1) -112.9635 -DE/DX = 0.0 ! ! D9 D(7,2,3,1) 107.3794 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0026 -DE/DX = 0.0 ! ! D11 D(6,2,4,1) 112.9636 -DE/DX = 0.0 ! ! D12 D(7,2,4,1) -107.3793 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.373638 -0.077309 0.000066 2 13 0 1.102916 0.039840 -0.000030 3 17 0 -0.635020 -0.018804 -1.638441 4 17 0 -0.634937 -0.018531 1.638477 5 17 0 -3.340359 1.865673 -0.000070 6 35 0 2.240192 2.027294 -0.000222 7 17 0 2.070155 -1.903261 0.000106 8 35 0 -3.511562 -2.064313 0.000258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.478527 0.000000 3 Cl 2.389753 2.389194 0.000000 4 Cl 2.389755 2.389193 3.276918 0.000000 5 Cl 2.170191 4.803786 3.681627 3.681626 0.000000 6 Br 5.071172 2.289841 3.890646 3.890643 5.582891 7 Cl 4.804310 2.170528 3.681574 3.681574 6.593825 8 Br 2.289772 5.071574 3.891521 3.891524 3.933713 6 7 8 6 Br 0.000000 7 Cl 3.934231 0.000000 8 Br 7.058606 5.584040 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.631585 -0.602464 0.000048 2 13 0 -1.631520 0.602649 -0.000048 3 17 0 -0.000257 0.000286 -1.638459 4 17 0 -0.000438 0.000064 1.638459 5 17 0 1.792509 -2.766680 -0.000088 6 35 0 -3.435429 -0.807770 -0.000240 7 17 0 -1.792880 2.767171 0.000088 8 35 0 3.435923 0.807294 0.000240 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5982301 0.2088205 0.1749050 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -479.57320-479.57313-100.89824-100.89792-100.84112 Alpha occ. eigenvalues -- -100.84105 -62.12677 -62.12670 -55.79782 -55.79760 Alpha occ. eigenvalues -- -55.72988 -55.72982 -55.72728 -55.72722 -55.72717 Alpha occ. eigenvalues -- -55.72715 -9.46385 -9.46266 -9.40811 -9.40793 Alpha occ. eigenvalues -- -8.64448 -8.64441 -7.23131 -7.23111 -7.22900 Alpha occ. eigenvalues -- -7.22867 -7.22473 -7.22428 -7.17768 -7.17761 Alpha occ. eigenvalues -- -7.17043 -7.17042 -7.17035 -7.17032 -6.43560 Alpha occ. eigenvalues -- -6.43553 -6.42527 -6.42520 -6.42510 -6.42503 Alpha occ. eigenvalues -- -4.25697 -4.25646 -2.80614 -2.80585 -2.80532 Alpha occ. eigenvalues -- -2.80526 -2.80506 -2.80499 -2.52813 -2.52806 Alpha occ. eigenvalues -- -2.52470 -2.52467 -2.52462 -2.52457 -2.51655 Alpha occ. eigenvalues -- -2.51655 -2.51648 -2.51648 -0.91166 -0.88666 Alpha occ. eigenvalues -- -0.84303 -0.84115 -0.80269 -0.80202 -0.51810 Alpha occ. eigenvalues -- -0.49913 -0.46019 -0.43227 -0.43167 -0.41200 Alpha occ. eigenvalues -- -0.40086 -0.39750 -0.39577 -0.37692 -0.35707 Alpha occ. eigenvalues -- -0.35223 -0.34961 -0.34891 -0.33064 -0.32723 Alpha occ. eigenvalues -- -0.32722 -0.32616 Alpha virt. eigenvalues -- -0.10325 -0.08107 -0.05930 -0.00456 -0.00024 Alpha virt. eigenvalues -- 0.00297 0.02638 0.03985 0.12337 0.14906 Alpha virt. eigenvalues -- 0.16014 0.17523 0.17794 0.19370 0.20664 Alpha virt. eigenvalues -- 0.26051 0.48945 0.51258 0.52213 0.54332 Alpha virt. eigenvalues -- 0.55525 0.55991 0.57621 0.58443 0.63569 Alpha virt. eigenvalues -- 0.63698 0.64258 0.64695 0.65863 0.67389 Alpha virt. eigenvalues -- 0.68544 0.68865 0.73019 0.73418 0.76473 Alpha virt. eigenvalues -- 0.76498 0.86635 0.86846 0.96487 0.99116 Alpha virt. eigenvalues -- 24.47688 24.61963 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.393341 -0.077679 0.079496 0.079496 0.259019 -0.004911 2 Al -0.077679 11.393464 0.079448 0.079448 -0.002725 0.341429 3 Cl 0.079496 0.079448 17.350913 -0.045899 -0.019011 -0.015135 4 Cl 0.079496 0.079448 -0.045899 17.350913 -0.019011 -0.015135 5 Cl 0.259019 -0.002725 -0.019011 -0.019011 17.148035 0.000011 6 Br -0.004911 0.341429 -0.015135 -0.015135 0.000011 34.896570 7 Cl -0.002725 0.259000 -0.019016 -0.019016 -0.000001 -0.016147 8 Br 0.341428 -0.004913 -0.015103 -0.015103 -0.016168 0.000000 7 8 1 Al -0.002725 0.341428 2 Al 0.259000 -0.004913 3 Cl -0.019016 -0.015103 4 Cl -0.019016 -0.015103 5 Cl -0.000001 -0.016168 6 Br -0.016147 0.000000 7 Cl 17.148180 0.000011 8 Br 0.000011 34.896410 Mulliken atomic charges: 1 1 Al 0.932536 2 Al 0.932528 3 Cl -0.395693 4 Cl -0.395693 5 Cl -0.350149 6 Br -0.186681 7 Cl -0.350285 8 Br -0.186562 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.932536 2 Al 0.932528 3 Cl -0.395693 4 Cl -0.395693 5 Cl -0.350149 6 Br -0.186681 7 Cl -0.350285 8 Br -0.186562 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 5311.0901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0049 Y= -0.0013 Z= 0.0000 Tot= 0.0051 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.3045 YY= -129.4543 ZZ= -116.5405 XY= 4.3987 XZ= 0.0002 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1286 YY= -8.0212 ZZ= 4.8926 XY= 4.3987 XZ= 0.0002 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0575 YYY= -0.0441 ZZZ= 0.0000 XYY= 0.0245 XXY= -0.0085 XXZ= 0.0000 XZZ= 0.0104 YZZ= -0.0075 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3666.0610 YYYY= -1647.3477 ZZZZ= -576.4956 XXXY= 198.9394 XXXZ= -0.0741 YYYX= 246.3441 YYYZ= -0.0261 ZZZX= -0.0705 ZZZY= -0.0241 XXYY= -900.1389 XXZZ= -684.1808 YYZZ= -351.2331 XXYZ= -0.0087 YYXZ= -0.0195 ZZXY= 46.6231 N-N= 1.607582336130D+03 E-N=-2.099469720427D+04 KE= 7.443286025573D+03 1|1|UNPC-CHWS-118|FOpt|RB3LYP|3-21G|Al2Br2Cl4|HGL09|06-Mar-2012|0||# o pt b3lyp/3-21g geom=connectivity||al2cl4br2trans_pre_opt||0,1|Al,-2.37 36378865,-0.0773090929,0.0000664978|Al,1.1029156546,0.0398396966,-0.00 00303373|Cl,-0.6350200285,-0.0188042982,-1.6384410157|Cl,-0.6349365914 ,-0.0185310376,1.6384772147|Cl,-3.3403589231,1.8656729712,-0.000069645 4|Br,2.240192206,2.02729362,-0.0002222098|Cl,2.0701553303,-1.903260773 3,0.0001057339|Br,-3.5115617915,-2.0643127458,0.0002584318||Version=IA 32W-G09RevB.01|State=1-A|HF=-7438.2290334|RMSD=7.414e-009|RMSF=3.264e- 005|Dipole=-0.0019861,-0.0002542,0.|Quadrupole=-1.1455136,-2.4919875,3 .6375012,5.2365006,-0.0003151,0.0003702|PG=C01 [X(Al2Br2Cl4)]||@ THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 0 hours 2 minutes 48.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 20:51:40 2012.