Entering Link 1 = C:\G09W\l1.exe PID= 3184. 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\al2cl4br2bridge\al2cl4br2s ide_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; ----------------------- al2cl4br2_bridge_preopt ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -2.36768 -0.00001 0.00005 Al 1.11394 -0.00001 -0.00002 Cl -3.38788 1.90827 -0.00007 Cl -3.38794 -1.90826 0.00024 Br -0.65734 -0.00018 -1.63791 Br -0.65725 0.00009 1.63795 Cl 2.17091 -1.97495 0.00011 Cl 2.17082 1.97499 -0.00022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1639 estimate D2E/DX2 ! ! R2 R(1,4) 2.1639 estimate D2E/DX2 ! ! R3 R(1,5) 2.3682 estimate D2E/DX2 ! ! R4 R(1,6) 2.3682 estimate D2E/DX2 ! ! R5 R(2,5) 2.4125 estimate D2E/DX2 ! ! R6 R(2,6) 2.4125 estimate D2E/DX2 ! ! R7 R(2,7) 2.24 estimate D2E/DX2 ! ! R8 R(2,8) 2.24 estimate D2E/DX2 ! ! A1 A(3,1,4) 123.7388 estimate D2E/DX2 ! ! A2 A(3,1,5) 109.909 estimate D2E/DX2 ! ! A3 A(3,1,6) 109.9085 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.9089 estimate D2E/DX2 ! ! A5 A(4,1,6) 109.9086 estimate D2E/DX2 ! ! A6 A(5,1,6) 87.5207 estimate D2E/DX2 ! ! A7 A(5,2,6) 85.5215 estimate D2E/DX2 ! ! A8 A(5,2,7) 110.2686 estimate D2E/DX2 ! ! A9 A(5,2,8) 110.2685 estimate D2E/DX2 ! ! A10 A(6,2,7) 110.2691 estimate D2E/DX2 ! ! A11 A(6,2,8) 110.269 estimate D2E/DX2 ! ! A12 A(7,2,8) 123.692 estimate D2E/DX2 ! ! A13 A(1,5,2) 93.4788 estimate D2E/DX2 ! ! A14 A(1,6,2) 93.4789 estimate D2E/DX2 ! ! D1 D(3,1,5,2) 110.2914 estimate D2E/DX2 ! ! D2 D(4,1,5,2) -110.2948 estimate D2E/DX2 ! ! D3 D(6,1,5,2) -0.0016 estimate D2E/DX2 ! ! D4 D(3,1,6,2) -110.2919 estimate D2E/DX2 ! ! D5 D(4,1,6,2) 110.2951 estimate D2E/DX2 ! ! D6 D(5,1,6,2) 0.0016 estimate D2E/DX2 ! ! D7 D(6,2,5,1) 0.0016 estimate D2E/DX2 ! ! D8 D(7,2,5,1) 109.9701 estimate D2E/DX2 ! ! D9 D(8,2,5,1) -109.9669 estimate D2E/DX2 ! ! D10 D(5,2,6,1) -0.0016 estimate D2E/DX2 ! ! D11 D(7,2,6,1) -109.9696 estimate D2E/DX2 ! ! D12 D(8,2,6,1) 109.9663 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 -3.387876 1.908274 -0.000070 4 17 0 -3.387943 -1.908262 0.000243 5 35 0 -0.657339 -0.000178 -1.637912 6 35 0 -0.657253 0.000093 1.637946 7 17 0 2.170909 -1.974951 0.000108 8 17 0 2.170824 1.974987 -0.000220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.481618 0.000000 3 Cl 2.163875 4.889566 0.000000 4 Cl 2.163875 4.889619 3.816536 0.000000 5 Br 2.368163 2.412492 3.712216 3.712214 0.000000 6 Br 2.368175 2.412477 3.712217 3.712217 3.275858 7 Cl 4.949664 2.240000 6.780820 5.559252 3.818615 8 Cl 4.949610 2.240000 5.559100 6.780819 3.818614 6 7 8 6 Br 0.000000 7 Cl 3.818614 0.000000 8 Cl 3.818614 3.949938 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 -1.735431 0.000006 0.000037 2 13 0 1.746187 0.000006 -0.000034 3 17 0 -2.755623 1.908294 -0.000086 4 17 0 -2.755698 -1.908242 0.000227 5 35 0 -0.025090 -0.000163 -1.637928 6 35 0 -0.025004 0.000108 1.637930 7 17 0 2.803154 -1.974942 0.000091 8 17 0 2.803077 1.974996 -0.000236 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5314657 0.3030408 0.2852483 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 1782.1243489337 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) = -7438.20457664 A.U. after 13 cycles Convg = 0.3318D-08 -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 -- -479.63184-479.63183-100.84393-100.84393-100.84364 Alpha occ. eigenvalues -- -100.84360 -62.18597 -62.18593 -55.80356 -55.79409 Alpha occ. eigenvalues -- -55.78871 -55.78854 -55.78752 -55.78727 -55.78626 Alpha occ. eigenvalues -- -55.78589 -9.41081 -9.41081 -9.40959 -9.40952 Alpha occ. eigenvalues -- -8.70564 -8.70562 -7.18029 -7.18028 -7.17968 Alpha occ. eigenvalues -- -7.17964 -7.17334 -7.17328 -7.17303 -7.17302 Alpha occ. eigenvalues -- -7.17234 -7.17230 -7.17205 -7.17204 -6.49415 Alpha occ. eigenvalues -- -6.49414 -6.49061 -6.49061 -6.48468 -6.48467 Alpha occ. eigenvalues -- -4.26328 -4.25749 -2.81275 -2.81226 -2.81094 Alpha occ. eigenvalues -- -2.80679 -2.80608 -2.80534 -2.58806 -2.58743 Alpha occ. eigenvalues -- -2.58729 -2.58724 -2.58271 -2.58224 -2.57993 Alpha occ. eigenvalues -- -2.57962 -2.57920 -2.57899 -0.90085 -0.86238 Alpha occ. eigenvalues -- -0.84923 -0.84138 -0.83972 -0.83402 -0.53139 Alpha occ. eigenvalues -- -0.50293 -0.46104 -0.43591 -0.43530 -0.41265 Alpha occ. eigenvalues -- -0.40702 -0.38593 -0.38251 -0.37754 -0.36078 Alpha occ. eigenvalues -- -0.35875 -0.35338 -0.35052 -0.34993 -0.34648 Alpha occ. eigenvalues -- -0.34416 -0.34173 Alpha virt. eigenvalues -- -0.10651 -0.07089 -0.06550 -0.01919 0.01334 Alpha virt. eigenvalues -- 0.01393 0.01746 0.03157 0.11860 0.14222 Alpha virt. eigenvalues -- 0.15475 0.16898 0.17096 0.18951 0.20216 Alpha virt. eigenvalues -- 0.25007 0.49742 0.51259 0.52583 0.53739 Alpha virt. eigenvalues -- 0.55221 0.55713 0.55811 0.57367 0.61680 Alpha virt. eigenvalues -- 0.62345 0.64924 0.64926 0.65407 0.68400 Alpha virt. eigenvalues -- 0.69008 0.72840 0.73492 0.75774 0.76651 Alpha virt. eigenvalues -- 0.76926 0.78926 0.82095 0.95491 1.04362 Alpha virt. eigenvalues -- 24.49413 25.38026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.407474 -0.066312 0.260807 0.260808 0.135544 0.135543 2 Al -0.066312 11.377832 -0.002402 -0.002402 0.137242 0.137242 3 Cl 0.260807 -0.002402 17.145504 -0.016114 -0.022556 -0.022555 4 Cl 0.260808 -0.002402 -0.016114 17.145503 -0.022556 -0.022555 5 Br 0.135544 0.137242 -0.022556 -0.022556 35.075070 -0.076615 6 Br 0.135543 0.137242 -0.022555 -0.022555 -0.076615 35.075070 7 Cl -0.003046 0.255125 -0.000001 0.000015 -0.017504 -0.017504 8 Cl -0.003046 0.255124 0.000015 -0.000001 -0.017504 -0.017504 7 8 1 Al -0.003046 -0.003046 2 Al 0.255125 0.255124 3 Cl -0.000001 0.000015 4 Cl 0.000015 -0.000001 5 Br -0.017504 -0.017504 6 Br -0.017504 -0.017504 7 Cl 17.151541 -0.012057 8 Cl -0.012057 17.151542 Mulliken atomic charges: 1 1 Al 0.872228 2 Al 0.908551 3 Cl -0.342697 4 Cl -0.342698 5 Br -0.191122 6 Br -0.191122 7 Cl -0.356570 8 Cl -0.356570 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.872228 2 Al 0.908551 3 Cl -0.342697 4 Cl -0.342698 5 Br -0.191122 6 Br -0.191122 7 Cl -0.356570 8 Cl -0.356570 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4022.7678 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0649 Y= -0.0001 Z= 0.0000 Tot= 0.0649 Quadrupole moment (field-independent basis, Debye-Ang): XX= -132.1606 YY= -131.3807 ZZ= -111.5492 XY= 0.0000 XZ= 0.0007 YZ= 0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1304 YY= -6.3506 ZZ= 13.4810 XY= 0.0000 XZ= 0.0007 YZ= 0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7546 YYY= -0.0028 ZZZ= 0.0001 XYY= -2.4507 XXY= 0.0005 XXZ= 0.0001 XZZ= -0.7054 YZZ= -0.0005 YYZ= 0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3240.4482 YYYY= -1370.9335 ZZZZ= -717.0737 XXXY= 0.0002 XXXZ= 0.0360 YYYX= -0.0001 YYYZ= 0.0275 ZZZX= 0.0269 ZZZY= 0.0263 XXYY= -846.7876 XXZZ= -603.6054 YYZZ= -345.4970 XXYZ= 0.0200 YYXZ= 0.0123 ZZXY= 0.0000 N-N= 1.782124348934D+03 E-N=-2.134141330388D+04 KE= 7.443696696881D+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 -0.028112345 0.000000449 0.000001741 2 13 0.034438316 0.000000650 -0.000002406 3 17 -0.002656373 0.001183886 -0.000000039 4 17 -0.002656422 -0.001183853 0.000000199 5 35 0.007006128 -0.000004131 -0.045559876 6 35 0.007005895 0.000003321 0.045559707 7 17 -0.007512982 0.017027222 -0.000001031 8 17 -0.007512216 -0.017027545 0.000001704 ------------------------------------------------------------------- Cartesian Forces: Max 0.045559876 RMS 0.016999408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029917117 RMS 0.011381669 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 --- 0.00448 0.08763 0.08804 0.10168 0.10580 Eigenvalues --- 0.11162 0.12414 0.12414 0.13084 0.13084 Eigenvalues --- 0.16636 0.17088 0.17088 0.17613 0.18040 Eigenvalues --- 0.21002 0.21002 0.25000 RFO step: Lambda=-2.97438382D-02 EMin= 4.47758814D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.04721596 RMS(Int)= 0.00047284 Iteration 2 RMS(Cart)= 0.00100400 RMS(Int)= 0.00007855 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00007855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08913 0.00230 0.00000 0.00619 0.00619 4.09532 R2 4.08913 0.00230 0.00000 0.00619 0.00619 4.09532 R3 4.47518 0.02992 0.00000 0.15584 0.15582 4.63100 R4 4.47520 0.02992 0.00000 0.15584 0.15582 4.63102 R5 4.55895 0.02054 0.00000 0.11780 0.11782 4.67677 R6 4.55892 0.02054 0.00000 0.11781 0.11783 4.67675 R7 4.23299 -0.01856 0.00000 -0.05981 -0.05981 4.17318 R8 4.23299 -0.01856 0.00000 -0.05981 -0.05981 4.17318 A1 2.15965 -0.00333 0.00000 -0.01492 -0.01498 2.14467 A2 1.91827 -0.00118 0.00000 -0.00022 -0.00030 1.91797 A3 1.91827 -0.00118 0.00000 -0.00022 -0.00030 1.91796 A4 1.91827 -0.00118 0.00000 -0.00022 -0.00030 1.91797 A5 1.91827 -0.00118 0.00000 -0.00022 -0.00030 1.91796 A6 1.52752 0.01332 0.00000 0.03039 0.03028 1.55780 A7 1.49263 0.01689 0.00000 0.04596 0.04595 1.53858 A8 1.92455 -0.00198 0.00000 -0.00266 -0.00283 1.92172 A9 1.92455 -0.00198 0.00000 -0.00266 -0.00283 1.92172 A10 1.92456 -0.00198 0.00000 -0.00266 -0.00283 1.92173 A11 1.92456 -0.00198 0.00000 -0.00266 -0.00283 1.92173 A12 2.15883 -0.00262 0.00000 -0.01504 -0.01517 2.14366 A13 1.63151 -0.01511 0.00000 -0.03817 -0.03811 1.59340 A14 1.63152 -0.01511 0.00000 -0.03817 -0.03811 1.59340 D1 1.92495 0.00356 0.00000 0.01100 0.01104 1.93599 D2 -1.92501 -0.00356 0.00000 -0.01100 -0.01103 -1.93604 D3 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D4 -1.92496 -0.00356 0.00000 -0.01100 -0.01104 -1.93599 D5 1.92501 0.00356 0.00000 0.01100 0.01103 1.93604 D6 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D7 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D8 1.91934 0.00394 0.00000 0.01377 0.01383 1.93317 D9 -1.91928 -0.00394 0.00000 -0.01378 -0.01384 -1.93312 D10 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D11 -1.91933 -0.00394 0.00000 -0.01377 -0.01384 -1.93317 D12 1.91927 0.00394 0.00000 0.01378 0.01384 1.93311 Item Value Threshold Converged? Maximum Force 0.029917 0.000450 NO RMS Force 0.011382 0.000300 NO Maximum Displacement 0.158037 0.001800 NO RMS Displacement 0.047164 0.001200 NO Predicted change in Energy=-1.437210D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.387244 -0.000012 0.000054 2 13 0 1.134766 -0.000005 -0.000020 3 17 0 -3.423272 1.903457 -0.000068 4 17 0 -3.423334 -1.903447 0.000244 5 35 0 -0.643210 -0.000183 -1.721542 6 35 0 -0.643123 0.000102 1.721575 7 17 0 2.191537 -1.939089 0.000105 8 17 0 2.191458 1.939122 -0.000218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.522010 0.000000 3 Cl 2.167152 4.939522 0.000000 4 Cl 2.167152 4.939572 3.806904 0.000000 5 Br 2.450622 2.474841 3.783657 3.783656 0.000000 6 Br 2.450631 2.474829 3.783655 3.783656 3.443116 7 Cl 4.972450 2.208350 6.803767 5.614985 3.841773 8 Cl 4.972399 2.208350 5.614843 6.803766 3.841771 6 7 8 6 Br 0.000000 7 Cl 3.841773 0.000000 8 Cl 3.841773 3.878211 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 -1.758066 0.000006 0.000038 2 13 0 1.763945 0.000006 -0.000036 3 17 0 -2.794090 1.903477 -0.000085 4 17 0 -2.794160 -1.903427 0.000227 5 35 0 -0.014032 -0.000168 -1.721558 6 35 0 -0.013944 0.000116 1.721558 7 17 0 2.820712 -1.939080 0.000088 8 17 0 2.820640 1.939131 -0.000234 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5135137 0.2908454 0.2829355 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 1752.7041132439 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) = -7438.21806716 A.U. after 11 cycles Convg = 0.7869D-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 -0.010443856 0.000000090 0.000000754 2 13 0.015854157 0.000000240 -0.000001264 3 17 -0.001006175 0.000470761 -0.000000063 4 17 -0.001006185 -0.000470766 0.000000060 5 35 0.003058903 -0.000001568 -0.018831356 6 35 0.003058782 0.000001460 0.018831400 7 17 -0.004758029 0.009891196 -0.000000563 8 17 -0.004757598 -0.009891412 0.000001033 ------------------------------------------------------------------- Cartesian Forces: Max 0.018831400 RMS 0.007449274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011952072 RMS 0.005112189 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= -1.35D-02 DEPred=-1.44D-02 R= 9.39D-01 SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0613D-01 Trust test= 9.39D-01 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00446 0.08789 0.09779 0.10408 0.10664 Eigenvalues --- 0.11380 0.13047 0.13047 0.13502 0.13502 Eigenvalues --- 0.15599 0.16736 0.17088 0.17175 0.17791 Eigenvalues --- 0.21002 0.21005 0.24373 RFO step: Lambda=-3.85774288D-04 EMin= 4.46101162D-03 Quartic linear search produced a step of 0.98464. Iteration 1 RMS(Cart)= 0.04622094 RMS(Int)= 0.00049682 Iteration 2 RMS(Cart)= 0.00104448 RMS(Int)= 0.00015860 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00015860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09532 0.00089 0.00610 -0.00128 0.00482 4.10014 R2 4.09532 0.00089 0.00610 -0.00128 0.00482 4.10014 R3 4.63100 0.01195 0.15343 -0.00873 0.14465 4.77565 R4 4.63102 0.01195 0.15343 -0.00873 0.14464 4.77566 R5 4.67677 0.00793 0.11601 -0.00984 0.10622 4.78299 R6 4.67675 0.00793 0.11602 -0.00984 0.10623 4.78298 R7 4.17318 -0.01096 -0.05889 -0.03213 -0.09102 4.08216 R8 4.17318 -0.01096 -0.05889 -0.03213 -0.09102 4.08216 A1 2.14467 -0.00121 -0.01475 0.00213 -0.01274 2.13193 A2 1.91797 -0.00073 -0.00030 -0.00113 -0.00158 1.91639 A3 1.91796 -0.00073 -0.00030 -0.00113 -0.00158 1.91638 A4 1.91797 -0.00073 -0.00030 -0.00113 -0.00158 1.91639 A5 1.91796 -0.00073 -0.00030 -0.00113 -0.00158 1.91639 A6 1.55780 0.00633 0.02981 0.00234 0.03189 1.58969 A7 1.53858 0.00792 0.04524 0.00272 0.04799 1.58657 A8 1.92172 -0.00107 -0.00279 -0.00075 -0.00388 1.91784 A9 1.92172 -0.00107 -0.00279 -0.00075 -0.00388 1.91783 A10 1.92173 -0.00107 -0.00279 -0.00075 -0.00389 1.91784 A11 1.92173 -0.00107 -0.00279 -0.00075 -0.00389 1.91784 A12 2.14366 -0.00100 -0.01494 0.00079 -0.01442 2.12924 A13 1.59340 -0.00712 -0.03753 -0.00253 -0.03994 1.55346 A14 1.59340 -0.00712 -0.03753 -0.00253 -0.03994 1.55346 D1 1.93599 0.00155 0.01087 -0.00042 0.01049 1.94648 D2 -1.93604 -0.00155 -0.01086 0.00048 -0.01044 -1.94648 D3 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D4 -1.93599 -0.00155 -0.01087 0.00043 -0.01049 -1.94648 D5 1.93604 0.00155 0.01086 -0.00048 0.01044 1.94648 D6 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D7 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D8 1.93317 0.00175 0.01362 0.00013 0.01386 1.94704 D9 -1.93312 -0.00175 -0.01363 -0.00018 -0.01392 -1.94704 D10 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D11 -1.93317 -0.00175 -0.01362 -0.00013 -0.01387 -1.94704 D12 1.93311 0.00175 0.01363 0.00018 0.01392 1.94704 Item Value Threshold Converged? Maximum Force 0.011952 0.000450 NO RMS Force 0.005112 0.000300 NO Maximum Displacement 0.155375 0.001800 NO RMS Displacement 0.046327 0.001200 NO Predicted change in Energy=-2.982173D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.396880 -0.000011 0.000056 2 13 0 1.148689 -0.000003 -0.000023 3 17 0 -3.446282 1.899030 -0.000068 4 17 0 -3.446272 -1.899058 0.000244 5 35 0 -0.626907 -0.000153 -1.803762 6 35 0 -0.626817 0.000144 1.803795 7 17 0 2.196027 -1.889310 0.000102 8 17 0 2.196022 1.889307 -0.000213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.545569 0.000000 3 Cl 2.169701 4.971930 0.000000 4 Cl 2.169701 4.971929 3.798088 0.000000 5 Br 2.527165 2.531050 3.848258 3.848259 0.000000 6 Br 2.527172 2.531043 3.848256 3.848258 3.607557 7 Cl 4.966312 2.160185 6.796115 5.642308 3.846011 8 Cl 4.966314 2.160185 5.642313 6.796116 3.846008 6 7 8 6 Br 0.000000 7 Cl 3.846010 0.000000 8 Cl 3.846011 3.778617 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 1.771177 0.000001 0.000039 2 13 0 -1.774392 0.000001 -0.000039 3 17 0 2.820574 -1.899043 -0.000084 4 17 0 2.820573 1.899045 0.000228 5 35 0 0.001203 0.000146 -1.803779 6 35 0 0.001113 -0.000150 1.803779 7 17 0 -2.821727 1.889310 0.000085 8 17 0 -2.821730 -1.889307 -0.000229 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4977127 0.2831715 0.2813308 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 1730.6343565223 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) = -7438.22190265 A.U. after 13 cycles Convg = 0.5118D-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 0.000659113 0.000000045 0.000000259 2 13 -0.003521210 0.000000027 -0.000000192 3 17 0.000295121 0.000017168 -0.000000061 4 17 0.000295172 -0.000017150 -0.000000029 5 35 0.000215256 -0.000000011 0.000088482 6 35 0.000214930 -0.000000095 -0.000088488 7 17 0.000920795 -0.002577449 0.000000223 8 17 0.000920823 0.002577464 -0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.003521210 RMS 0.001082025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002700711 RMS 0.000823388 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= -3.84D-03 DEPred=-2.98D-03 R= 1.29D+00 SS= 1.41D+00 RLast= 2.99D-01 DXNew= 8.4853D-01 8.9593D-01 Trust test= 1.29D+00 RLast= 2.99D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.08774 0.08833 0.10005 0.10158 Eigenvalues --- 0.10260 0.13706 0.13706 0.13937 0.13937 Eigenvalues --- 0.15970 0.16713 0.16999 0.17088 0.17556 Eigenvalues --- 0.21002 0.21004 0.23797 RFO step: Lambda=-8.45454576D-05 EMin= 4.44257781D-03 Quartic linear search produced a step of -0.07166. Iteration 1 RMS(Cart)= 0.00669553 RMS(Int)= 0.00000835 Iteration 2 RMS(Cart)= 0.00000730 RMS(Int)= 0.00000650 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10014 -0.00013 -0.00035 -0.00024 -0.00059 4.09955 R2 4.10014 -0.00013 -0.00035 -0.00024 -0.00059 4.09955 R3 4.77565 -0.00041 -0.01036 0.00466 -0.00570 4.76995 R4 4.77566 -0.00041 -0.01036 0.00466 -0.00571 4.76996 R5 4.78299 -0.00068 -0.00761 -0.00042 -0.00804 4.77496 R6 4.78298 -0.00068 -0.00761 -0.00042 -0.00803 4.77494 R7 4.08216 0.00270 0.00652 0.00954 0.01606 4.09822 R8 4.08216 0.00270 0.00652 0.00954 0.01606 4.09822 A1 2.13193 0.00054 0.00091 0.00146 0.00237 2.13430 A2 1.91639 -0.00036 0.00011 -0.00142 -0.00130 1.91509 A3 1.91638 -0.00036 0.00011 -0.00142 -0.00130 1.91509 A4 1.91639 -0.00036 0.00011 -0.00142 -0.00130 1.91509 A5 1.91639 -0.00036 0.00011 -0.00142 -0.00130 1.91509 A6 1.58969 0.00100 -0.00229 0.00514 0.00286 1.59255 A7 1.58657 0.00111 -0.00344 0.00728 0.00385 1.59041 A8 1.91784 -0.00049 0.00028 -0.00233 -0.00204 1.91580 A9 1.91783 -0.00049 0.00028 -0.00233 -0.00204 1.91580 A10 1.91784 -0.00049 0.00028 -0.00233 -0.00204 1.91580 A11 1.91784 -0.00049 0.00028 -0.00233 -0.00204 1.91580 A12 2.12924 0.00089 0.00103 0.00305 0.00409 2.13333 A13 1.55346 -0.00105 0.00286 -0.00621 -0.00335 1.55011 A14 1.55346 -0.00105 0.00286 -0.00621 -0.00335 1.55011 D1 1.94648 -0.00005 -0.00075 0.00027 -0.00048 1.94599 D2 -1.94648 0.00005 0.00075 -0.00028 0.00047 -1.94600 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.94648 0.00005 0.00075 -0.00027 0.00048 -1.94600 D5 1.94648 -0.00005 -0.00075 0.00028 -0.00047 1.94601 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.94704 -0.00017 -0.00099 0.00000 -0.00100 1.94604 D9 -1.94704 0.00017 0.00100 0.00001 0.00101 -1.94604 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.94704 0.00017 0.00099 0.00000 0.00100 -1.94604 D12 1.94704 -0.00017 -0.00100 0.00000 -0.00101 1.94603 Item Value Threshold Converged? Maximum Force 0.002701 0.000450 NO RMS Force 0.000823 0.000300 NO Maximum Displacement 0.018112 0.001800 NO RMS Displacement 0.006699 0.001200 NO Predicted change in Energy=-6.269590D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.392189 -0.000011 0.000056 2 13 0 1.142236 -0.000004 -0.000024 3 17 0 -3.439180 1.900006 -0.000069 4 17 0 -3.439181 -1.900027 0.000244 5 35 0 -0.626911 -0.000159 -1.804137 6 35 0 -0.626821 0.000137 1.804170 7 17 0 2.189821 -1.898888 0.000102 8 17 0 2.189804 1.898891 -0.000213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.534425 0.000000 3 Cl 2.169390 4.959779 0.000000 4 Cl 2.169390 4.959786 3.800033 0.000000 5 Br 2.524148 2.526798 3.843715 3.843716 0.000000 6 Br 2.524153 2.526792 3.843714 3.843715 3.608307 7 Cl 4.959895 2.168686 6.790968 5.629003 3.846353 8 Cl 4.959888 2.168686 5.628984 6.790968 3.846350 6 7 8 6 Br 0.000000 7 Cl 3.846353 0.000000 8 Cl 3.846354 3.797779 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 -1.766528 0.000000 0.000040 2 13 0 1.767898 0.000000 -0.000040 3 17 0 -2.813514 1.900019 -0.000085 4 17 0 -2.813524 -1.900013 0.000228 5 35 0 -0.001249 -0.000151 -1.804153 6 35 0 -0.001159 0.000145 1.804154 7 17 0 2.815479 -1.898887 0.000086 8 17 0 2.815470 1.898892 -0.000230 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4962417 0.2837301 0.2822888 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 1731.2870068810 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) = -7438.22197866 A.U. after 11 cycles Convg = 0.3260D-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 0.000014669 0.000000024 0.000000230 2 13 -0.000510822 0.000000013 -0.000000225 3 17 0.000188677 0.000053574 -0.000000057 4 17 0.000188695 -0.000053588 -0.000000031 5 35 0.000218117 -0.000000010 -0.000376444 6 35 0.000217909 0.000000001 0.000376432 7 17 -0.000158627 -0.000227930 0.000000060 8 17 -0.000158617 0.000227915 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510822 RMS 0.000190481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000808236 RMS 0.000319167 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= -7.60D-05 DEPred=-6.27D-05 R= 1.21D+00 SS= 1.41D+00 RLast= 2.84D-02 DXNew= 1.4270D+00 8.5231D-02 Trust test= 1.21D+00 RLast= 2.84D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00444 0.08447 0.08773 0.09971 0.10136 Eigenvalues --- 0.10256 0.13748 0.13748 0.13970 0.13970 Eigenvalues --- 0.14513 0.16368 0.16692 0.17088 0.17606 Eigenvalues --- 0.21002 0.21002 0.22044 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.67361144D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23148 -0.23148 Iteration 1 RMS(Cart)= 0.00537151 RMS(Int)= 0.00000494 Iteration 2 RMS(Cart)= 0.00000480 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.09955 -0.00004 -0.00014 -0.00017 -0.00030 4.09925 R2 4.09955 -0.00004 -0.00014 -0.00017 -0.00030 4.09925 R3 4.76995 0.00006 -0.00132 0.00207 0.00075 4.77070 R4 4.76996 0.00006 -0.00132 0.00207 0.00075 4.77071 R5 4.77496 -0.00022 -0.00186 -0.00141 -0.00327 4.77169 R6 4.77494 -0.00022 -0.00186 -0.00141 -0.00326 4.77168 R7 4.09822 0.00012 0.00372 -0.00131 0.00241 4.10063 R8 4.09822 0.00012 0.00372 -0.00131 0.00241 4.10063 A1 2.13430 0.00039 0.00055 0.00193 0.00248 2.13679 A2 1.91509 -0.00025 -0.00030 -0.00115 -0.00145 1.91364 A3 1.91509 -0.00025 -0.00030 -0.00115 -0.00145 1.91364 A4 1.91509 -0.00025 -0.00030 -0.00115 -0.00145 1.91364 A5 1.91509 -0.00025 -0.00030 -0.00115 -0.00145 1.91364 A6 1.59255 0.00069 0.00066 0.00286 0.00352 1.59608 A7 1.59041 0.00081 0.00089 0.00434 0.00524 1.59565 A8 1.91580 -0.00031 -0.00047 -0.00156 -0.00203 1.91377 A9 1.91580 -0.00031 -0.00047 -0.00156 -0.00203 1.91376 A10 1.91580 -0.00031 -0.00047 -0.00156 -0.00203 1.91377 A11 1.91580 -0.00031 -0.00047 -0.00156 -0.00203 1.91377 A12 2.13333 0.00050 0.00095 0.00235 0.00330 2.13663 A13 1.55011 -0.00075 -0.00078 -0.00360 -0.00438 1.54573 A14 1.55011 -0.00075 -0.00078 -0.00360 -0.00438 1.54573 D1 1.94599 -0.00004 -0.00011 -0.00030 -0.00041 1.94558 D2 -1.94600 0.00004 0.00011 0.00030 0.00042 -1.94558 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.94600 0.00004 0.00011 0.00030 0.00042 -1.94558 D5 1.94601 -0.00004 -0.00011 -0.00030 -0.00042 1.94559 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.94604 -0.00007 -0.00023 -0.00022 -0.00046 1.94558 D9 -1.94604 0.00007 0.00023 0.00022 0.00046 -1.94558 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.94604 0.00007 0.00023 0.00022 0.00046 -1.94558 D12 1.94603 -0.00007 -0.00023 -0.00022 -0.00046 1.94557 Item Value Threshold Converged? Maximum Force 0.000808 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.013797 0.001800 NO RMS Displacement 0.005374 0.001200 NO Predicted change in Energy=-1.110039D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.388126 -0.000011 0.000057 2 13 0 1.137455 -0.000003 -0.000025 3 17 0 -3.432680 1.901163 -0.000070 4 17 0 -3.432679 -1.901186 0.000244 5 35 0 -0.625753 -0.000158 -1.807528 6 35 0 -0.625663 0.000138 1.807561 7 17 0 2.182520 -1.901731 0.000103 8 17 0 2.182506 1.901732 -0.000213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.525581 0.000000 3 Cl 2.169230 4.949805 0.000000 4 Cl 2.169230 4.949810 3.802349 0.000000 5 Br 2.524545 2.525068 3.841975 3.841977 0.000000 6 Br 2.524548 2.525065 3.841975 3.841974 3.615089 7 Cl 4.950489 2.169960 6.781776 5.615199 3.843164 8 Cl 4.950485 2.169961 5.615186 6.781776 3.843161 6 7 8 6 Br 0.000000 7 Cl 3.843163 0.000000 8 Cl 3.843165 3.803463 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 -1.762736 0.000000 0.000041 2 13 0 1.762845 0.000000 -0.000041 3 17 0 -2.807286 1.901177 -0.000086 4 17 0 -2.807293 -1.901172 0.000228 5 35 0 -0.000363 -0.000150 -1.807544 6 35 0 -0.000273 0.000146 1.807544 7 17 0 2.807906 -1.901730 0.000087 8 17 0 2.807899 1.901734 -0.000229 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4947859 0.2845617 0.2829741 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 1731.7732127179 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) = -7438.22199365 A.U. after 7 cycles Convg = 0.8066D-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 -0.000116499 0.000000020 0.000000173 2 13 0.000234307 0.000000011 -0.000000167 3 17 0.000121624 0.000054276 -0.000000043 4 17 0.000121633 -0.000054291 -0.000000031 5 35 0.000054246 -0.000000001 -0.000185292 6 35 0.000054117 -0.000000003 0.000185278 7 17 -0.000234718 0.000141195 0.000000022 8 17 -0.000234710 -0.000141207 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234718 RMS 0.000117001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000293779 RMS 0.000149836 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= -1.50D-05 DEPred=-1.11D-05 R= 1.35D+00 SS= 1.41D+00 RLast= 1.25D-02 DXNew= 1.4270D+00 3.7475D-02 Trust test= 1.35D+00 RLast= 1.25D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00444 0.08004 0.08772 0.09209 0.10102 Eigenvalues --- 0.10248 0.11487 0.13810 0.13810 0.14010 Eigenvalues --- 0.14010 0.16600 0.16660 0.17088 0.17638 Eigenvalues --- 0.21002 0.21003 0.22294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.24711781D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.82852 -1.00049 0.17197 Iteration 1 RMS(Cart)= 0.00405497 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.09925 -0.00001 -0.00015 0.00000 -0.00015 4.09910 R2 4.09925 -0.00001 -0.00015 0.00000 -0.00015 4.09910 R3 4.77070 0.00004 0.00160 -0.00053 0.00107 4.77177 R4 4.77071 0.00004 0.00160 -0.00053 0.00107 4.77177 R5 4.77169 -0.00003 -0.00133 0.00033 -0.00099 4.77070 R6 4.77168 -0.00003 -0.00132 0.00034 -0.00099 4.77069 R7 4.10063 -0.00024 -0.00077 -0.00022 -0.00099 4.09964 R8 4.10063 -0.00024 -0.00077 -0.00022 -0.00099 4.09964 A1 2.13679 0.00027 0.00165 0.00120 0.00285 2.13964 A2 1.91364 -0.00013 -0.00098 -0.00038 -0.00136 1.91228 A3 1.91364 -0.00013 -0.00098 -0.00038 -0.00136 1.91227 A4 1.91364 -0.00013 -0.00098 -0.00038 -0.00136 1.91228 A5 1.91364 -0.00013 -0.00098 -0.00038 -0.00136 1.91227 A6 1.59608 0.00026 0.00243 -0.00003 0.00239 1.59847 A7 1.59565 0.00029 0.00368 -0.00041 0.00328 1.59893 A8 1.91377 -0.00014 -0.00133 -0.00029 -0.00162 1.91215 A9 1.91376 -0.00014 -0.00133 -0.00029 -0.00162 1.91215 A10 1.91377 -0.00014 -0.00133 -0.00029 -0.00162 1.91215 A11 1.91377 -0.00014 -0.00133 -0.00029 -0.00162 1.91215 A12 2.13663 0.00028 0.00203 0.00111 0.00314 2.13977 A13 1.54573 -0.00028 -0.00305 0.00022 -0.00283 1.54289 A14 1.54573 -0.00028 -0.00305 0.00022 -0.00283 1.54289 D1 1.94558 -0.00006 -0.00026 -0.00049 -0.00075 1.94483 D2 -1.94558 0.00006 0.00026 0.00049 0.00075 -1.94483 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.94558 0.00006 0.00026 0.00049 0.00075 -1.94483 D5 1.94559 -0.00006 -0.00026 -0.00049 -0.00076 1.94483 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.94558 -0.00006 -0.00021 -0.00052 -0.00073 1.94485 D9 -1.94558 0.00006 0.00020 0.00052 0.00072 -1.94486 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.94558 0.00006 0.00021 0.00052 0.00073 -1.94485 D12 1.94557 -0.00006 -0.00020 -0.00052 -0.00072 1.94485 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000150 0.000300 YES Maximum Displacement 0.011078 0.001800 NO RMS Displacement 0.004056 0.001200 NO Predicted change in Energy=-3.363371D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.385649 -0.000011 0.000058 2 13 0 1.134834 -0.000003 -0.000026 3 17 0 -3.427459 1.902578 -0.000071 4 17 0 -3.427453 -1.902602 0.000244 5 35 0 -0.625045 -0.000155 -1.810040 6 35 0 -0.624955 0.000141 1.810072 7 17 0 2.176658 -1.902912 0.000103 8 17 0 2.176649 1.902911 -0.000212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.520483 0.000000 3 Cl 2.169150 4.943110 0.000000 4 Cl 2.169150 4.943111 3.805180 0.000000 5 Br 2.525110 2.524544 3.840561 3.840563 0.000000 6 Br 2.525112 2.524542 3.840561 3.840560 3.620112 7 Cl 4.943246 2.169438 6.774059 5.604110 3.840135 8 Cl 4.943245 2.169438 5.604108 6.774059 3.840133 6 7 8 6 Br 0.000000 7 Cl 3.840134 0.000000 8 Cl 3.840136 3.805823 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 -1.760418 0.000000 0.000042 2 13 0 1.760065 0.000000 -0.000042 3 17 0 -2.802224 1.902590 -0.000087 4 17 0 -2.802226 -1.902590 0.000228 5 35 0 0.000186 -0.000148 -1.810056 6 35 0 0.000276 0.000148 1.810056 7 17 0 2.801885 -1.902911 0.000087 8 17 0 2.801884 1.902912 -0.000229 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4937589 0.2852270 0.2835137 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 1732.2046110231 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) = -7438.22199786 A.U. after 7 cycles Convg = 0.3969D-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 -0.000099407 0.000000015 0.000000102 2 13 0.000241653 0.000000008 -0.000000091 3 17 0.000054106 0.000029941 -0.000000021 4 17 0.000054111 -0.000029948 -0.000000026 5 35 -0.000044562 0.000000004 0.000008170 6 35 -0.000044639 -0.000000015 -0.000008179 7 17 -0.000080632 0.000041918 0.000000011 8 17 -0.000080629 -0.000041922 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241653 RMS 0.000063428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000121996 RMS 0.000045940 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= -4.21D-06 DEPred=-3.36D-06 R= 1.25D+00 SS= 1.41D+00 RLast= 8.89D-03 DXNew= 1.4270D+00 2.6666D-02 Trust test= 1.25D+00 RLast= 8.89D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00444 0.07269 0.08772 0.09188 0.10084 Eigenvalues --- 0.10242 0.10627 0.13847 0.13847 0.14036 Eigenvalues --- 0.14036 0.16643 0.17088 0.17541 0.18174 Eigenvalues --- 0.20604 0.21002 0.21025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.94489965D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.58768 -2.84155 1.49065 -0.23678 Iteration 1 RMS(Cart)= 0.00124721 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.09910 0.00000 0.00000 -0.00002 -0.00002 4.09908 R2 4.09910 0.00000 0.00000 -0.00002 -0.00002 4.09908 R3 4.77177 -0.00002 -0.00059 0.00029 -0.00030 4.77147 R4 4.77177 -0.00002 -0.00060 0.00029 -0.00030 4.77147 R5 4.77070 0.00004 0.00062 0.00024 0.00086 4.77156 R6 4.77069 0.00004 0.00062 0.00024 0.00087 4.77156 R7 4.09964 -0.00008 -0.00079 0.00008 -0.00070 4.09894 R8 4.09964 -0.00008 -0.00079 0.00008 -0.00070 4.09894 A1 2.13964 0.00012 0.00197 0.00008 0.00205 2.14169 A2 1.91228 -0.00004 -0.00065 -0.00002 -0.00067 1.91160 A3 1.91227 -0.00004 -0.00065 -0.00002 -0.00067 1.91160 A4 1.91228 -0.00004 -0.00065 -0.00002 -0.00067 1.91161 A5 1.91227 -0.00004 -0.00065 -0.00002 -0.00067 1.91160 A6 1.59847 -0.00002 0.00006 -0.00003 0.00003 1.59850 A7 1.59893 -0.00004 -0.00046 -0.00001 -0.00047 1.59846 A8 1.91215 -0.00002 -0.00050 -0.00003 -0.00053 1.91161 A9 1.91215 -0.00002 -0.00050 -0.00003 -0.00053 1.91161 A10 1.91215 -0.00002 -0.00051 -0.00003 -0.00054 1.91161 A11 1.91215 -0.00002 -0.00051 -0.00003 -0.00053 1.91161 A12 2.13977 0.00010 0.00182 0.00009 0.00191 2.14168 A13 1.54289 0.00003 0.00020 0.00002 0.00022 1.54312 A14 1.54289 0.00003 0.00020 0.00002 0.00022 1.54312 D1 1.94483 -0.00005 -0.00079 -0.00004 -0.00082 1.94401 D2 -1.94483 0.00005 0.00079 0.00004 0.00082 -1.94401 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.94483 0.00005 0.00079 0.00004 0.00082 -1.94401 D5 1.94483 -0.00005 -0.00079 -0.00004 -0.00082 1.94401 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.94485 -0.00005 -0.00082 -0.00004 -0.00085 1.94400 D9 -1.94486 0.00005 0.00081 0.00004 0.00085 -1.94401 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.94485 0.00005 0.00082 0.00004 0.00085 -1.94400 D12 1.94485 -0.00005 -0.00081 -0.00004 -0.00085 1.94400 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.003351 0.001800 NO RMS Displacement 0.001247 0.001200 NO Predicted change in Energy=-1.248141D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.385833 -0.000010 0.000059 2 13 0 1.135261 -0.000003 -0.000027 3 17 0 -3.425687 1.903636 -0.000071 4 17 0 -3.425679 -1.903661 0.000244 5 35 0 -0.625367 -0.000155 -1.809951 6 35 0 -0.625276 0.000141 1.809983 7 17 0 2.175084 -1.903582 0.000104 8 17 0 2.175077 1.903580 -0.000212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.521094 0.000000 3 Cl 2.169140 4.942276 0.000000 4 Cl 2.169140 4.942275 3.807297 0.000000 5 Br 2.524951 2.525002 3.839515 3.839517 0.000000 6 Br 2.524952 2.525000 3.839517 3.839515 3.619934 7 Cl 4.942221 2.169066 6.772263 5.600763 3.839513 8 Cl 4.942222 2.169066 5.600764 6.772264 3.839511 6 7 8 6 Br 0.000000 7 Cl 3.839511 0.000000 8 Cl 3.839513 3.807162 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 1.760526 0.000000 0.000043 2 13 0 -1.760568 0.000000 -0.000043 3 17 0 2.800376 -1.903648 -0.000087 4 17 0 2.800375 1.903649 0.000228 5 35 0 0.000059 0.000148 -1.809967 6 35 0 -0.000031 -0.000148 1.809967 7 17 0 -2.800388 1.903581 0.000088 8 17 0 -2.800388 -1.903581 -0.000228 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4935615 0.2853547 0.2837212 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 1732.3737760279 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) = -7438.22199846 A.U. after 10 cycles Convg = 0.9656D-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 -0.000028092 0.000000004 0.000000040 2 13 0.000003546 0.000000001 -0.000000038 3 17 0.000003841 0.000000031 -0.000000002 4 17 0.000003841 -0.000000033 -0.000000018 5 35 0.000003195 0.000000005 -0.000004280 6 35 0.000003151 -0.000000009 0.000004278 7 17 0.000005259 -0.000019006 0.000000003 8 17 0.000005258 0.000019006 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028092 RMS 0.000008331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000019201 RMS 0.000007037 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= -5.96D-07 DEPred=-1.25D-07 R= 4.77D+00 Trust test= 4.77D+00 RLast= 4.41D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00444 0.05246 0.08771 0.08774 0.09606 Eigenvalues --- 0.10096 0.10242 0.13837 0.13837 0.14032 Eigenvalues --- 0.14032 0.14543 0.16654 0.17088 0.17630 Eigenvalues --- 0.19604 0.21002 0.21005 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.62990 -1.54483 1.61641 -0.82609 0.12460 Iteration 1 RMS(Cart)= 0.00009634 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.09908 0.00000 -0.00001 0.00000 -0.00002 4.09906 R2 4.09908 0.00000 -0.00001 0.00000 -0.00002 4.09906 R3 4.77147 0.00001 0.00007 0.00005 0.00012 4.77158 R4 4.77147 0.00001 0.00007 0.00005 0.00012 4.77158 R5 4.77156 0.00001 0.00016 -0.00005 0.00011 4.77167 R6 4.77156 0.00001 0.00016 -0.00005 0.00011 4.77167 R7 4.09894 0.00002 0.00015 0.00000 0.00015 4.09909 R8 4.09894 0.00002 0.00015 0.00000 0.00015 4.09909 A1 2.14169 0.00001 0.00013 0.00001 0.00014 2.14183 A2 1.91160 0.00000 -0.00003 0.00000 -0.00003 1.91158 A3 1.91160 0.00000 -0.00003 0.00000 -0.00003 1.91158 A4 1.91161 0.00000 -0.00003 0.00000 -0.00003 1.91158 A5 1.91160 0.00000 -0.00003 0.00000 -0.00003 1.91157 A6 1.59850 -0.00001 -0.00006 -0.00004 -0.00010 1.59840 A7 1.59846 -0.00001 -0.00010 0.00001 -0.00009 1.59837 A8 1.91161 0.00000 -0.00003 -0.00001 -0.00003 1.91158 A9 1.91161 0.00000 -0.00003 -0.00001 -0.00003 1.91158 A10 1.91161 0.00000 -0.00003 -0.00001 -0.00003 1.91158 A11 1.91161 0.00000 -0.00003 -0.00001 -0.00003 1.91158 A12 2.14168 0.00001 0.00014 0.00002 0.00015 2.14184 A13 1.54312 0.00001 0.00008 0.00002 0.00009 1.54321 A14 1.54312 0.00001 0.00008 0.00002 0.00009 1.54321 D1 1.94401 0.00000 -0.00006 -0.00001 -0.00007 1.94394 D2 -1.94401 0.00000 0.00006 0.00001 0.00007 -1.94393 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.94401 0.00000 0.00006 0.00001 0.00007 -1.94394 D5 1.94401 0.00000 -0.00006 -0.00001 -0.00007 1.94394 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.94400 -0.00001 -0.00007 -0.00001 -0.00008 1.94393 D9 -1.94401 0.00001 0.00007 0.00001 0.00008 -1.94393 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.94400 0.00001 0.00007 0.00001 0.00008 -1.94393 D12 1.94400 -0.00001 -0.00007 -0.00001 -0.00008 1.94393 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000281 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-4.053044D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1691 -DE/DX = 0.0 ! ! R2 R(1,4) 2.1691 -DE/DX = 0.0 ! ! R3 R(1,5) 2.525 -DE/DX = 0.0 ! ! R4 R(1,6) 2.525 -DE/DX = 0.0 ! ! R5 R(2,5) 2.525 -DE/DX = 0.0 ! ! R6 R(2,6) 2.525 -DE/DX = 0.0 ! ! R7 R(2,7) 2.1691 -DE/DX = 0.0 ! ! R8 R(2,8) 2.1691 -DE/DX = 0.0 ! ! A1 A(3,1,4) 122.7097 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.5268 -DE/DX = 0.0 ! ! A3 A(3,1,6) 109.5268 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.5269 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.5268 -DE/DX = 0.0 ! ! A6 A(5,1,6) 91.5871 -DE/DX = 0.0 ! ! A7 A(5,2,6) 91.5848 -DE/DX = 0.0 ! ! A8 A(5,2,7) 109.5274 -DE/DX = 0.0 ! ! A9 A(5,2,8) 109.5273 -DE/DX = 0.0 ! ! A10 A(6,2,7) 109.5273 -DE/DX = 0.0 ! ! A11 A(6,2,8) 109.5274 -DE/DX = 0.0 ! ! A12 A(7,2,8) 122.7094 -DE/DX = 0.0 ! ! A13 A(1,5,2) 88.414 -DE/DX = 0.0 ! ! A14 A(1,6,2) 88.414 -DE/DX = 0.0 ! ! D1 D(3,1,5,2) 111.3835 -DE/DX = 0.0 ! ! D2 D(4,1,5,2) -111.3834 -DE/DX = 0.0 ! ! D3 D(6,1,5,2) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,6,2) -111.3835 -DE/DX = 0.0 ! ! D5 D(4,1,6,2) 111.3835 -DE/DX = 0.0 ! ! D6 D(5,1,6,2) 0.0 -DE/DX = 0.0 ! ! D7 D(6,2,5,1) 0.0 -DE/DX = 0.0 ! ! D8 D(7,2,5,1) 111.3832 -DE/DX = 0.0 ! ! D9 D(8,2,5,1) -111.3833 -DE/DX = 0.0 ! ! D10 D(5,2,6,1) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,6,1) -111.3832 -DE/DX = 0.0 ! ! D12 D(8,2,6,1) 111.3831 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.385833 -0.000010 0.000059 2 13 0 1.135261 -0.000003 -0.000027 3 17 0 -3.425687 1.903636 -0.000071 4 17 0 -3.425679 -1.903661 0.000244 5 35 0 -0.625367 -0.000155 -1.809951 6 35 0 -0.625276 0.000141 1.809983 7 17 0 2.175084 -1.903582 0.000104 8 17 0 2.175077 1.903580 -0.000212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.521094 0.000000 3 Cl 2.169140 4.942276 0.000000 4 Cl 2.169140 4.942275 3.807297 0.000000 5 Br 2.524951 2.525002 3.839515 3.839517 0.000000 6 Br 2.524952 2.525000 3.839517 3.839515 3.619934 7 Cl 4.942221 2.169066 6.772263 5.600763 3.839513 8 Cl 4.942222 2.169066 5.600764 6.772264 3.839511 6 7 8 6 Br 0.000000 7 Cl 3.839511 0.000000 8 Cl 3.839513 3.807162 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 1.760526 0.000000 0.000043 2 13 0 -1.760568 0.000000 -0.000043 3 17 0 2.800376 -1.903648 -0.000087 4 17 0 2.800375 1.903649 0.000228 5 35 0 0.000059 0.000148 -1.809967 6 35 0 -0.000031 -0.000148 1.809967 7 17 0 -2.800388 1.903581 0.000088 8 17 0 -2.800388 -1.903581 -0.000228 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4935615 0.2853547 0.2837212 ********************************************************************** 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 -- -479.62449-479.62446-100.84554-100.84552-100.84546 Alpha occ. eigenvalues -- -100.84536 -62.17727 -62.17722 -55.79783 -55.79758 Alpha occ. eigenvalues -- -55.77988 -55.77978 -55.77931 -55.77916 -55.77761 Alpha occ. eigenvalues -- -55.77728 -9.41273 -9.41265 -9.41240 -9.41204 Alpha occ. eigenvalues -- -8.69491 -8.69488 -7.18216 -7.18216 -7.18215 Alpha occ. eigenvalues -- -7.18214 -7.17508 -7.17507 -7.17504 -7.17487 Alpha occ. eigenvalues -- -7.17478 -7.17474 -7.17474 -7.17471 -6.48235 Alpha occ. eigenvalues -- -6.48235 -6.48093 -6.48093 -6.47389 -6.47388 Alpha occ. eigenvalues -- -4.25832 -4.25791 -2.80737 -2.80717 -2.80669 Alpha occ. eigenvalues -- -2.80657 -2.80649 -2.80644 -2.57701 -2.57658 Alpha occ. eigenvalues -- -2.57639 -2.57635 -2.57108 -2.57072 -2.56998 Alpha occ. eigenvalues -- -2.56973 -2.56850 -2.56838 -0.87150 -0.85184 Alpha occ. eigenvalues -- -0.84568 -0.84421 -0.84185 -0.84182 -0.50625 Alpha occ. eigenvalues -- -0.49567 -0.43927 -0.43075 -0.42404 -0.40958 Alpha occ. eigenvalues -- -0.40847 -0.38962 -0.37243 -0.37234 -0.36156 Alpha occ. eigenvalues -- -0.35923 -0.35715 -0.35220 -0.35195 -0.34840 Alpha occ. eigenvalues -- -0.34546 -0.34340 Alpha virt. eigenvalues -- -0.10602 -0.09637 -0.06083 -0.00991 -0.00593 Alpha virt. eigenvalues -- 0.00103 0.01485 0.02729 0.12506 0.14902 Alpha virt. eigenvalues -- 0.15652 0.17117 0.18071 0.19423 0.20614 Alpha virt. eigenvalues -- 0.27211 0.49957 0.51498 0.52638 0.53807 Alpha virt. eigenvalues -- 0.55652 0.55705 0.55737 0.57567 0.62494 Alpha virt. eigenvalues -- 0.62500 0.64479 0.64838 0.64860 0.67320 Alpha virt. eigenvalues -- 0.68256 0.71427 0.74828 0.75701 0.75853 Alpha virt. eigenvalues -- 0.75985 0.79085 0.79426 0.95086 1.04878 Alpha virt. eigenvalues -- 24.26330 25.25468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.408632 -0.076885 0.248703 0.248703 0.146292 0.146292 2 Al -0.076885 11.408636 -0.001995 -0.001995 0.146295 0.146295 3 Cl 0.248703 -0.001995 17.148557 -0.016388 -0.016957 -0.016956 4 Cl 0.248703 -0.001995 -0.016388 17.148557 -0.016956 -0.016957 5 Br 0.146292 0.146295 -0.016957 -0.016956 35.007100 -0.039544 6 Br 0.146292 0.146295 -0.016956 -0.016957 -0.039544 35.007100 7 Cl -0.001994 0.248707 -0.000001 0.000011 -0.016956 -0.016957 8 Cl -0.001994 0.248707 0.000011 -0.000001 -0.016957 -0.016956 7 8 1 Al -0.001994 -0.001994 2 Al 0.248707 0.248707 3 Cl -0.000001 0.000011 4 Cl 0.000011 -0.000001 5 Br -0.016956 -0.016957 6 Br -0.016957 -0.016956 7 Cl 17.148533 -0.016393 8 Cl -0.016393 17.148533 Mulliken atomic charges: 1 1 Al 0.882253 2 Al 0.882233 3 Cl -0.344975 4 Cl -0.344975 5 Br -0.192317 6 Br -0.192317 7 Cl -0.344951 8 Cl -0.344951 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.882253 2 Al 0.882233 3 Cl -0.344975 4 Cl -0.344975 5 Br -0.192317 6 Br -0.192317 7 Cl -0.344951 8 Cl -0.344951 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4168.5665 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0007 Y= 0.0000 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -131.0043 YY= -130.5071 ZZ= -111.8456 XY= 0.0000 XZ= -0.0005 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5520 YY= -6.0548 ZZ= 12.6067 XY= 0.0000 XZ= -0.0005 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0057 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0033 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0006 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3268.0788 YYYY= -1319.4111 ZZZZ= -841.2217 XXXY= 0.0000 XXXZ= -0.0344 YYYX= 0.0000 YYYZ= -0.0204 ZZZX= -0.0264 ZZZY= -0.0200 XXYY= -838.2934 XXZZ= -632.0109 YYZZ= -359.5006 XXYZ= -0.0172 YYXZ= -0.0120 ZZXY= 0.0000 N-N= 1.732373776028D+03 E-N=-2.124234583143D+04 KE= 7.443349869237D+03 1|1|UNPC-CHWS-118|FOpt|RB3LYP|3-21G|Al2Br2Cl4|HGL09|06-Mar-2012|0||# o pt b3lyp/3-21g geom=connectivity||al2cl4br2_bridge_preopt||0,1|Al,-2.3 858330545,-0.0000104997,0.0000592654|Al,1.1352607192,-0.0000031619,-0. 0000267894|Cl,-3.4256872933,1.903635833,-0.0000712302|Cl,-3.4256790615 ,-1.9036613145,0.0002442944|Br,-0.6253665415,-0.0001546665,-1.80995063 45|Br,-0.6252764782,0.0001414103,1.8099831199|Cl,2.17508422,-1.9035823 425,0.0001037527|Cl,2.1750767397,1.9035801017,-0.0002118483||Version=I A32W-G09RevB.01|State=1-A|HF=-7438.2219985|RMSD=9.656e-009|RMSF=8.331e -006|Dipole=0.0002594,0.,0.|Quadrupole=-4.8712199,-4.501572,9.372792,- 0.0000005,0.0003695,0.0011505|PG=C01 [X(Al2Br2Cl4)]||@ A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 2 minutes 49.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 21:18:26 2012.