Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7720. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk Default route: MaxDisk=10GB ----------------------------------------------------------- # opt b3lyp/6-31g geom=connectivity integral=grid=ultrafine ----------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Lewis optimisation4 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -2.42343 -3.83203 -0.89975 Al -3.11408 -1.70129 -0.92284 Al -0.2792 0.00411 -0.7901 Cl -1.98142 -0.41344 -2.49887 Cl -2.12677 -0.42527 0.75714 Br 0.43735 1.64061 -2.37772 Br -5.50096 -1.76054 -1.02961 Cl 0.25662 1.52685 0.76288 Add virtual bond connecting atoms Cl4 and Al3 Dist= 4.63D+00. Add virtual bond connecting atoms Cl5 and Al3 Dist= 4.63D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.24 estimate D2E/DX2 ! ! R2 R(2,4) 2.3292 estimate D2E/DX2 ! ! R3 R(2,5) 2.3292 estimate D2E/DX2 ! ! R4 R(2,7) 2.39 estimate D2E/DX2 ! ! R5 R(3,4) 2.4478 estimate D2E/DX2 ! ! R6 R(3,5) 2.4478 estimate D2E/DX2 ! ! R7 R(3,6) 2.39 estimate D2E/DX2 ! ! R8 R(3,8) 2.24 estimate D2E/DX2 ! ! A1 A(1,2,4) 112.5184 estimate D2E/DX2 ! ! A2 A(1,2,5) 112.5184 estimate D2E/DX2 ! ! A3 A(1,2,7) 106.5471 estimate D2E/DX2 ! ! A4 A(4,2,5) 88.7969 estimate D2E/DX2 ! ! A5 A(4,2,7) 117.9775 estimate D2E/DX2 ! ! A6 A(5,2,7) 117.9775 estimate D2E/DX2 ! ! A7 A(4,3,5) 83.48 estimate D2E/DX2 ! ! A8 A(4,3,6) 82.0429 estimate D2E/DX2 ! ! A9 A(4,3,8) 140.0209 estimate D2E/DX2 ! ! A10 A(5,3,6) 140.0209 estimate D2E/DX2 ! ! A11 A(5,3,8) 82.0429 estimate D2E/DX2 ! ! A12 A(6,3,8) 85.6037 estimate D2E/DX2 ! ! A13 A(2,4,3) 87.7151 estimate D2E/DX2 ! ! A14 A(2,5,3) 87.7151 estimate D2E/DX2 ! ! D1 D(1,2,4,3) -87.2627 estimate D2E/DX2 ! ! D2 D(5,2,4,3) 26.6895 estimate D2E/DX2 ! ! D3 D(7,2,4,3) 148.0329 estimate D2E/DX2 ! ! D4 D(1,2,5,3) 87.2627 estimate D2E/DX2 ! ! D5 D(4,2,5,3) -26.6895 estimate D2E/DX2 ! ! D6 D(7,2,5,3) -148.0329 estimate D2E/DX2 ! ! D7 D(5,3,4,2) -25.4729 estimate D2E/DX2 ! ! D8 D(6,3,4,2) -168.1036 estimate D2E/DX2 ! ! D9 D(8,3,4,2) -94.7921 estimate D2E/DX2 ! ! D10 D(4,3,5,2) 25.4729 estimate D2E/DX2 ! ! D11 D(6,3,5,2) 94.7921 estimate D2E/DX2 ! ! D12 D(8,3,5,2) 168.1036 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 17 0 -2.423428 -3.832033 -0.899751 2 13 0 -3.114078 -1.701289 -0.922843 3 13 0 -0.279197 0.004105 -0.790099 4 17 0 -1.981417 -0.413439 -2.498875 5 17 0 -2.126766 -0.425266 0.757137 6 35 0 0.437345 1.640606 -2.377717 7 35 0 -5.500957 -1.760537 -1.029609 8 17 0 0.256625 1.526852 0.762878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.240000 0.000000 3 Al 4.396101 3.310973 0.000000 4 Cl 3.799915 2.329239 2.447818 0.000000 5 Cl 3.799915 2.329239 2.447818 3.259276 0.000000 6 Br 6.349660 5.088962 2.390000 3.175562 4.546406 7 Br 3.712027 2.390000 5.517074 4.044821 4.044821 8 Cl 6.218092 4.962276 2.240000 4.405972 3.080803 6 7 8 6 Br 0.000000 7 Br 6.974855 0.000000 8 Cl 3.147847 6.868019 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 17 0 -2.338891 0.374118 2.406159 2 13 0 -1.624242 0.067821 0.305431 3 13 0 1.650735 0.481000 0.563019 4 17 0 0.160985 -1.422921 0.178914 5 17 0 -0.194954 1.763482 -0.406767 6 35 0 3.310642 -1.113128 -0.081624 7 35 0 -3.563910 -0.391241 -1.013299 8 17 0 2.874034 1.962865 -0.588162 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6750378 0.1799542 0.1724922 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1603.6787806350 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.40D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33141356. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.02363629 A.U. after 17 cycles NFock= 17 Conv=0.49D-08 -V/T= 2.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.79328-482.78859-101.61181-101.61106-101.54398 Alpha occ. eigenvalues -- -101.53154 -61.77263 -61.76900 -56.31688 -56.31429 Alpha occ. eigenvalues -- -56.31422 -56.31396 -56.31150 -56.31086 -56.23687 Alpha occ. eigenvalues -- -56.20887 -9.54645 -9.54581 -9.47671 -9.46565 Alpha occ. eigenvalues -- -8.54811 -8.54599 -7.30421 -7.30409 -7.30358 Alpha occ. eigenvalues -- -7.30339 -7.29898 -7.29836 -7.23765 -7.23064 Alpha occ. eigenvalues -- -7.23061 -7.22686 -7.22025 -7.21836 -6.51344 Alpha occ. eigenvalues -- -6.51220 -6.50333 -6.50286 -6.50251 -6.50005 Alpha occ. eigenvalues -- -4.32399 -4.29928 -2.87756 -2.87656 -2.87525 Alpha occ. eigenvalues -- -2.85234 -2.85197 -2.85105 -2.62973 -2.62852 Alpha occ. eigenvalues -- -2.62692 -2.62656 -2.62635 -2.62439 -2.61849 Alpha occ. eigenvalues -- -2.61849 -2.61666 -2.61655 -0.93006 -0.90471 Alpha occ. eigenvalues -- -0.83766 -0.83282 -0.77887 -0.77791 -0.52478 Alpha occ. eigenvalues -- -0.51976 -0.46971 -0.44061 -0.43181 -0.42634 Alpha occ. eigenvalues -- -0.41518 -0.40190 -0.37897 -0.35994 -0.35367 Alpha occ. eigenvalues -- -0.34992 -0.34767 -0.33547 -0.31987 -0.31429 Alpha occ. eigenvalues -- -0.31373 -0.29254 Alpha virt. eigenvalues -- -0.21834 -0.10964 -0.06471 -0.03888 -0.02840 Alpha virt. eigenvalues -- -0.00351 0.00458 0.02383 0.06699 0.10838 Alpha virt. eigenvalues -- 0.11730 0.13055 0.13732 0.13976 0.16052 Alpha virt. eigenvalues -- 0.18846 0.36111 0.36898 0.40608 0.42398 Alpha virt. eigenvalues -- 0.42781 0.44395 0.45591 0.47158 0.49901 Alpha virt. eigenvalues -- 0.50368 0.50852 0.51705 0.52243 0.54336 Alpha virt. eigenvalues -- 0.55825 0.59720 0.59893 0.61526 0.62520 Alpha virt. eigenvalues -- 0.63829 0.67012 0.72607 0.73595 0.79198 Alpha virt. eigenvalues -- 6.81594 6.87687 42.12320 42.83925 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 17.102901 0.283824 -0.001855 -0.021610 -0.021676 -0.000005 2 Al 0.283824 11.523245 -0.035848 0.093254 0.093513 -0.005316 3 Al -0.001855 -0.035848 11.424398 0.094505 0.117160 0.312099 4 Cl -0.021610 0.093254 0.094505 17.255689 -0.066733 -0.076015 5 Cl -0.021676 0.093513 0.117160 -0.066733 17.229874 0.000334 6 Br -0.000005 -0.005316 0.312099 -0.076015 0.000334 35.073447 7 Br -0.036413 0.343041 -0.004822 -0.014874 -0.014794 -0.000002 8 Cl -0.000005 -0.003031 0.254869 0.001579 -0.073975 -0.103560 7 8 1 Cl -0.036413 -0.000005 2 Al 0.343041 -0.003031 3 Al -0.004822 0.254869 4 Cl -0.014874 0.001579 5 Cl -0.014794 -0.073975 6 Br -0.000002 -0.103560 7 Br 34.952899 -0.000002 8 Cl -0.000002 17.210263 Mulliken charges: 1 1 Cl -0.305162 2 Al 0.707318 3 Al 0.839495 4 Cl -0.265794 5 Cl -0.263703 6 Br -0.200983 7 Br -0.225034 8 Cl -0.286138 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.305162 2 Al 0.707318 3 Al 0.839495 4 Cl -0.265794 5 Cl -0.263703 6 Br -0.200983 7 Br -0.225034 8 Cl -0.286138 Electronic spatial extent (au): = 5595.4567 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4769 Y= 0.0315 Z= 1.8400 Tot= 1.9010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -137.7747 YY= -121.9827 ZZ= -116.7033 XY= -1.5665 XZ= 9.0485 YZ= 2.9579 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.2878 YY= 3.5042 ZZ= 8.7836 XY= -1.5665 XZ= 9.0485 YZ= 2.9579 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.3215 YYY= -51.9237 ZZZ= -43.4639 XYY= -18.1592 XXY= -21.1144 XXZ= -10.6230 XZZ= 24.9437 YZZ= -13.3153 YYZ= -8.0854 XYZ= 11.8865 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4549.8900 YYYY= -1060.5291 ZZZZ= -808.4763 XXXY= -97.1260 XXXZ= 111.0577 YYYX= -89.2189 YYYZ= 18.9510 ZZZX= 124.8837 ZZZY= 9.3077 XXYY= -923.8069 XXZZ= -863.5850 YYZZ= -300.4789 XXYZ= 18.1423 YYXZ= 31.2591 ZZXY= -10.0065 N-N= 1.603678780635D+03 E-N=-2.101638395260D+04 KE= 7.442453307581D+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 17 0.005843116 0.011946438 0.000341129 2 13 -0.039595769 -0.023865060 -0.002149419 3 13 0.001665716 0.056485763 -0.004148926 4 17 -0.007771904 -0.017395668 0.000335801 5 17 -0.005127470 -0.016436351 -0.001539439 6 35 0.013095186 -0.010048089 -0.015515774 7 35 0.019851836 0.006800980 0.000964374 8 17 0.012039289 -0.007488012 0.021712254 ------------------------------------------------------------------- Cartesian Forces: Max 0.056485763 RMS 0.018049046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039998331 RMS 0.017063658 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 --- 0.00774 0.05444 0.08882 0.08882 0.09133 Eigenvalues --- 0.10329 0.11400 0.11820 0.13650 0.13953 Eigenvalues --- 0.14450 0.14605 0.15242 0.16303 0.17088 Eigenvalues --- 0.17088 0.19193 0.24993 RFO step: Lambda=-5.04302850D-02 EMin= 7.73929585D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.716 Iteration 1 RMS(Cart)= 0.09797788 RMS(Int)= 0.00765965 Iteration 2 RMS(Cart)= 0.00818620 RMS(Int)= 0.00391096 Iteration 3 RMS(Cart)= 0.00007255 RMS(Int)= 0.00391070 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00391070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.00956 0.00000 -0.03093 -0.03093 4.20205 R2 4.40162 0.00189 0.00000 0.00671 0.00851 4.41013 R3 4.40162 0.00229 0.00000 0.00851 0.01037 4.41200 R4 4.51645 -0.02004 0.00000 -0.10305 -0.10305 4.41340 R5 4.62570 0.01596 0.00000 0.07455 0.07282 4.69853 R6 4.62570 0.01368 0.00000 0.06419 0.06249 4.68819 R7 4.51645 0.00735 0.00000 0.03781 0.03781 4.55426 R8 4.23299 0.01284 0.00000 0.04156 0.04156 4.27454 A1 1.96382 -0.00861 0.00000 -0.02104 -0.02112 1.94270 A2 1.96382 -0.00884 0.00000 -0.02162 -0.02168 1.94213 A3 1.85960 0.01557 0.00000 0.05721 0.05725 1.91685 A4 1.54980 -0.00920 0.00000 -0.03261 -0.03113 1.51867 A5 2.05910 0.00282 0.00000 -0.00006 -0.00164 2.05745 A6 2.05910 0.00276 0.00000 -0.00056 -0.00213 2.05697 A7 1.45700 -0.01326 0.00000 -0.05338 -0.04964 1.40737 A8 1.43192 0.01964 0.00000 0.05016 0.05231 1.48423 A9 2.44383 0.03771 0.00000 0.12153 0.12060 2.56442 A10 2.44383 0.04000 0.00000 0.12840 0.12810 2.57193 A11 1.43192 0.01730 0.00000 0.03971 0.04234 1.47426 A12 1.49407 0.02741 0.00000 0.12868 0.11302 1.60708 A13 1.53092 0.01482 0.00000 0.04896 0.04517 1.57609 A14 1.53092 0.01524 0.00000 0.05085 0.04713 1.57805 D1 -1.52302 0.00743 0.00000 0.02857 0.02848 -1.49454 D2 0.46582 -0.00771 0.00000 -0.01297 -0.01091 0.45491 D3 2.58366 -0.00924 0.00000 -0.03350 -0.03236 2.55130 D4 1.52302 -0.00746 0.00000 -0.02912 -0.02902 1.49401 D5 -0.46582 0.00747 0.00000 0.01188 0.00983 -0.45599 D6 -2.58366 0.00895 0.00000 0.03199 0.03083 -2.55283 D7 -0.44459 0.00784 0.00000 0.01540 0.01278 -0.43180 D8 -2.93396 -0.03293 0.00000 -0.12440 -0.12581 -3.05978 D9 -1.65443 0.01820 0.00000 0.08946 0.09886 -1.55557 D10 0.44459 -0.00789 0.00000 -0.01563 -0.01297 0.43161 D11 1.65443 -0.01569 0.00000 -0.07630 -0.08538 1.56905 D12 2.93396 0.03129 0.00000 0.12065 0.12217 3.05613 Item Value Threshold Converged? Maximum Force 0.039998 0.000450 NO RMS Force 0.017064 0.000300 NO Maximum Displacement 0.234051 0.001800 NO RMS Displacement 0.099419 0.001200 NO Predicted change in Energy=-2.698075D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.358691 -3.807451 -0.902697 2 13 0 -3.180883 -1.741541 -0.926249 3 13 0 -0.320298 0.126427 -0.794072 4 17 0 -2.068060 -0.403588 -2.481192 5 17 0 -2.199909 -0.420390 0.730013 6 35 0 0.561199 1.606625 -2.479338 7 35 0 -5.513128 -1.818178 -1.022015 8 17 0 0.347897 1.497096 0.876672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.223632 0.000000 3 Al 4.431956 3.419024 0.000000 4 Cl 3.763295 2.333740 2.486355 0.000000 5 Cl 3.763394 2.334727 2.480883 3.213954 0.000000 6 Br 6.350100 5.255995 2.410010 3.309678 4.693873 7 Br 3.731209 2.335468 5.549678 3.999845 4.000104 8 Cl 6.215303 5.117771 2.261991 4.552439 3.192112 6 7 8 6 Br 0.000000 7 Br 7.123940 0.000000 8 Cl 3.364565 6.996261 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 17 0 -2.250479 0.220712 2.450584 2 13 0 -1.703738 0.036355 0.303114 3 13 0 1.687704 0.450576 0.430654 4 17 0 0.099610 -1.415412 0.008745 5 17 0 -0.269352 1.756324 -0.356579 6 35 0 3.397794 -1.162390 -0.100459 7 35 0 -3.623631 -0.333703 -0.974179 8 17 0 2.897442 2.146206 -0.451377 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6601506 0.1754303 0.1663690 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1584.4258307083 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.39D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999598 -0.027984 -0.004283 -0.001483 Ang= -3.25 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33140549. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.05172536 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0036 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 17 0.004424648 0.008721185 0.000243591 2 13 -0.023518606 -0.018368080 -0.001056145 3 13 0.001217903 0.052588113 -0.004079982 4 17 -0.001309948 -0.010441913 0.000160015 5 17 0.000456441 -0.010742134 -0.000692680 6 35 0.004295843 -0.015411528 0.000162023 7 35 0.009364234 0.005682941 0.000439187 8 17 0.005069484 -0.012028585 0.004823990 ------------------------------------------------------------------- Cartesian Forces: Max 0.052588113 RMS 0.013795605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027835483 RMS 0.010776144 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= -2.81D-02 DEPred=-2.70D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.69D-01 DXNew= 5.0454D-01 1.1075D+00 Trust test= 1.04D+00 RLast= 3.69D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.582 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.14686078 RMS(Int)= 0.04024353 Iteration 2 RMS(Cart)= 0.04817488 RMS(Int)= 0.03062391 Iteration 3 RMS(Cart)= 0.00430788 RMS(Int)= 0.03048146 Iteration 4 RMS(Cart)= 0.00060852 RMS(Int)= 0.03047969 Iteration 5 RMS(Cart)= 0.00007483 RMS(Int)= 0.03047966 Iteration 6 RMS(Cart)= 0.00001138 RMS(Int)= 0.03047966 Iteration 7 RMS(Cart)= 0.00000154 RMS(Int)= 0.03047966 Iteration 8 RMS(Cart)= 0.00000022 RMS(Int)= 0.03047966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20205 -0.00646 -0.06186 0.00000 -0.06186 4.14019 R2 4.41013 0.00321 0.01701 0.00000 0.03151 4.44164 R3 4.41200 0.00302 0.02074 0.00000 0.03549 4.44749 R4 4.41340 -0.00956 -0.20610 0.00000 -0.20610 4.20729 R5 4.69853 0.00717 0.14565 0.00000 0.13206 4.83059 R6 4.68819 0.00582 0.12497 0.00000 0.11156 4.79975 R7 4.55426 -0.00801 0.07563 0.00000 0.07563 4.62989 R8 4.27454 -0.00223 0.08312 0.00000 0.08312 4.35766 A1 1.94270 -0.00725 -0.04224 0.00000 -0.03977 1.90293 A2 1.94213 -0.00737 -0.04337 0.00000 -0.04087 1.90126 A3 1.91685 0.01272 0.11451 0.00000 0.11499 2.03184 A4 1.51867 -0.00438 -0.06226 0.00000 -0.04744 1.47123 A5 2.05745 0.00069 -0.00328 0.00000 -0.01698 2.04047 A6 2.05697 0.00067 -0.00426 0.00000 -0.01788 2.03909 A7 1.40737 -0.00507 -0.09927 0.00000 -0.07143 1.33593 A8 1.48423 0.01310 0.10462 0.00000 0.10741 1.59164 A9 2.56442 0.02448 0.24120 0.00000 0.20270 2.76713 A10 2.57193 0.02784 0.25620 0.00000 0.22416 2.79609 A11 1.47426 0.01129 0.08468 0.00000 0.08686 1.56112 A12 1.60708 0.01076 0.22604 0.00000 0.09223 1.69931 A13 1.57609 0.00694 0.09034 0.00000 0.05999 1.63608 A14 1.57805 0.00730 0.09426 0.00000 0.06412 1.64216 D1 -1.49454 0.00521 0.05697 0.00000 0.05899 -1.43555 D2 0.45491 -0.00520 -0.02182 0.00000 -0.00394 0.45096 D3 2.55130 -0.00680 -0.06472 0.00000 -0.05381 2.49749 D4 1.49401 -0.00523 -0.05803 0.00000 -0.06003 1.43398 D5 -0.45599 0.00507 0.01965 0.00000 0.00171 -0.45428 D6 -2.55283 0.00665 0.06167 0.00000 0.05066 -2.50217 D7 -0.43180 0.00487 0.02557 0.00000 0.00585 -0.42595 D8 -3.05978 -0.02217 -0.25163 0.00000 -0.23374 2.98967 D9 -1.55557 0.01326 0.19772 0.00000 0.24818 -1.30739 D10 0.43161 -0.00485 -0.02594 0.00000 -0.00607 0.42555 D11 1.56905 -0.01209 -0.17077 0.00000 -0.21809 1.35096 D12 3.05613 0.01944 0.24435 0.00000 0.22485 -3.00220 Item Value Threshold Converged? Maximum Force 0.027835 0.000450 NO RMS Force 0.010776 0.000300 NO Maximum Displacement 0.429727 0.001800 NO RMS Displacement 0.172513 0.001200 NO Predicted change in Energy=-1.575430D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.222449 -3.732500 -0.908662 2 13 0 -3.289038 -1.818895 -0.931526 3 13 0 -0.432924 0.341956 -0.804882 4 17 0 -2.241421 -0.375852 -2.462726 5 17 0 -2.346195 -0.399647 0.691985 6 35 0 0.788601 1.522957 -2.570033 7 35 0 -5.511714 -1.924606 -1.005084 8 17 0 0.523268 1.425587 0.992048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.190895 0.000000 3 Al 4.451333 3.583671 0.000000 4 Cl 3.698995 2.350414 2.556238 0.000000 5 Cl 3.699365 2.353509 2.539919 3.156540 0.000000 6 Br 6.280638 5.520853 2.450030 3.577432 4.915701 7 Br 3.754603 2.226404 5.565204 3.901048 3.902058 8 Cl 6.144715 5.362880 2.305974 4.777463 3.413991 6 7 8 6 Br 0.000000 7 Br 7.350424 0.000000 8 Cl 3.573277 7.185635 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 17 0 -2.052946 0.060770 2.487283 2 13 0 -1.840556 -0.004556 0.307686 3 13 0 1.713761 0.422555 0.143057 4 17 0 -0.033590 -1.402486 -0.244684 5 17 0 -0.402137 1.729888 -0.371768 6 35 0 3.534700 -1.200162 -0.088503 7 35 0 -3.715622 -0.271587 -0.862656 8 17 0 2.958120 2.322251 -0.257248 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6532087 0.1688330 0.1583460 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1562.0801593350 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.38D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999605 -0.026794 -0.008291 -0.001775 Ang= -3.22 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33139504. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.07216803 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0036 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 17 0.003715346 0.001414680 0.000141939 2 13 0.012827947 -0.004873491 0.000751417 3 13 0.008130084 0.038937681 -0.003170584 4 17 0.006251608 -0.001945116 -0.001216775 5 17 0.007502829 -0.003008938 0.001228650 6 35 -0.010357397 -0.018014487 0.013069231 7 35 -0.020182926 0.002425119 -0.000649750 8 17 -0.007887491 -0.014935448 -0.010154128 ------------------------------------------------------------------- Cartesian Forces: Max 0.038937681 RMS 0.011748822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023263488 RMS 0.007593309 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00750 0.01320 0.02973 0.08933 0.10165 Eigenvalues --- 0.10388 0.11208 0.11468 0.12276 0.13214 Eigenvalues --- 0.14097 0.14801 0.16125 0.17054 0.17233 Eigenvalues --- 0.18234 0.19232 0.25532 RFO step: Lambda=-1.88725502D-02 EMin= 7.50091945D-03 Quartic linear search produced a step of 0.09145. Iteration 1 RMS(Cart)= 0.07187915 RMS(Int)= 0.01843225 Iteration 2 RMS(Cart)= 0.01542641 RMS(Int)= 0.01073999 Iteration 3 RMS(Cart)= 0.00046361 RMS(Int)= 0.01073112 Iteration 4 RMS(Cart)= 0.00002710 RMS(Int)= 0.01073111 Iteration 5 RMS(Cart)= 0.00000095 RMS(Int)= 0.01073111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14019 0.00057 -0.00566 -0.00308 -0.00874 4.13146 R2 4.44164 0.00413 0.00288 0.02106 0.02870 4.47034 R3 4.44749 0.00337 0.00325 0.01802 0.02651 4.47400 R4 4.20729 0.02006 -0.01885 0.18029 0.16144 4.36874 R5 4.83059 -0.00411 0.01208 -0.01372 -0.00632 4.82427 R6 4.79975 -0.00500 0.01020 -0.02272 -0.01715 4.78260 R7 4.62989 -0.02326 0.00692 -0.22383 -0.21692 4.41297 R8 4.35766 -0.01820 0.00760 -0.09384 -0.08623 4.27143 A1 1.90293 -0.00448 -0.00364 -0.02224 -0.02365 1.87928 A2 1.90126 -0.00454 -0.00374 -0.02258 -0.02408 1.87718 A3 2.03184 0.00734 0.01052 0.05099 0.06181 2.09365 A4 1.47123 0.00336 -0.00434 -0.00759 -0.00651 1.46472 A5 2.04047 -0.00190 -0.00155 -0.00985 -0.01631 2.02416 A6 2.03909 -0.00184 -0.00164 -0.00974 -0.01629 2.02280 A7 1.33593 0.00575 -0.00653 0.00629 0.00795 1.34388 A8 1.59164 -0.00060 0.00982 0.00155 0.01467 1.60631 A9 2.76713 0.00654 0.01854 0.07758 0.07627 2.84340 A10 2.79609 0.01062 0.02050 0.10244 0.10330 2.89939 A11 1.56112 -0.00310 0.00794 -0.00939 -0.00448 1.55664 A12 1.69931 0.00364 0.00843 0.07814 0.04459 1.74390 A13 1.63608 -0.00398 0.00549 0.00899 0.00435 1.64043 A14 1.64216 -0.00362 0.00586 0.01185 0.00743 1.64960 D1 -1.43555 0.00172 0.00539 0.00313 0.01048 -1.42507 D2 0.45096 -0.00201 -0.00036 -0.02343 -0.01684 0.43412 D3 2.49749 -0.00263 -0.00492 -0.03986 -0.04063 2.45687 D4 1.43398 -0.00174 -0.00549 -0.00359 -0.01104 1.42295 D5 -0.45428 0.00193 0.00016 0.02258 0.01579 -0.43849 D6 -2.50217 0.00261 0.00463 0.03910 0.03958 -2.46259 D7 -0.42595 0.00154 0.00054 0.01900 0.01274 -0.41322 D8 2.98967 -0.00816 -0.02138 -0.10674 -0.11135 2.87832 D9 -1.30739 0.00846 0.02270 0.21799 0.25183 -1.05556 D10 0.42555 -0.00146 -0.00056 -0.01854 -0.01239 0.41316 D11 1.35096 -0.00807 -0.01995 -0.23465 -0.26594 1.08501 D12 -3.00220 0.00511 0.02056 0.08777 0.09682 -2.90538 Item Value Threshold Converged? Maximum Force 0.023263 0.000450 NO RMS Force 0.007593 0.000300 NO Maximum Displacement 0.238330 0.001800 NO RMS Displacement 0.083596 0.001200 NO Predicted change in Energy=-1.226681D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.096330 -3.671258 -0.916334 2 13 0 -3.274162 -1.829470 -0.934152 3 13 0 -0.490994 0.449792 -0.821578 4 17 0 -2.264766 -0.346302 -2.476036 5 17 0 -2.348242 -0.374016 0.687440 6 35 0 0.792380 1.398782 -2.526199 7 35 0 -5.582751 -1.936062 -0.994507 8 17 0 0.532993 1.347534 0.982487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.186272 0.000000 3 Al 4.423702 3.599130 0.000000 4 Cl 3.676461 2.365603 2.552893 0.000000 5 Cl 3.675235 2.367538 2.530844 3.164698 0.000000 6 Br 6.053232 5.430745 2.335243 3.520508 4.830507 7 Br 3.895143 2.311836 5.625673 3.966269 3.966230 8 Cl 5.975545 5.316135 2.260341 4.760033 3.369318 6 7 8 6 Br 0.000000 7 Br 7.355920 0.000000 8 Cl 3.518634 7.217536 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 17 0 -1.840381 0.024320 2.541952 2 13 0 -1.810948 -0.006860 0.356101 3 13 0 1.746496 0.387784 -0.021512 4 17 0 -0.034965 -1.416546 -0.318247 5 17 0 -0.371772 1.729853 -0.363508 6 35 0 3.470997 -1.184994 -0.097827 7 35 0 -3.787140 -0.233843 -0.821917 8 17 0 2.947288 2.292214 -0.222468 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6560405 0.1699350 0.1600220 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1565.8716514739 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.39D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.006980 -0.008409 0.002842 Ang= -1.29 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33139653. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.08374969 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0036 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 17 0.001463260 0.000102953 0.000016020 2 13 -0.008220795 -0.001312075 0.000050678 3 13 0.001282859 0.018893214 0.005747988 4 17 0.003317266 -0.001992759 0.000287481 5 17 0.004559471 -0.002739032 -0.000533557 6 35 -0.002044328 -0.006428941 -0.001155731 7 35 0.005909496 0.002049726 0.000159004 8 17 -0.006267229 -0.008573086 -0.004571884 ------------------------------------------------------------------- Cartesian Forces: Max 0.018893214 RMS 0.005501527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009893394 RMS 0.003107219 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.16D-02 DEPred=-1.23D-02 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 5.17D-01 DXNew= 8.4853D-01 1.5504D+00 Trust test= 9.44D-01 RLast= 5.17D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00573 0.00700 0.01869 0.08104 0.10162 Eigenvalues --- 0.10411 0.11936 0.12101 0.13015 0.13630 Eigenvalues --- 0.14109 0.14777 0.15871 0.16298 0.17131 Eigenvalues --- 0.20275 0.21982 0.24615 RFO step: Lambda=-4.28802849D-03 EMin= 5.72557261D-03 Quartic linear search produced a step of 0.28519. Iteration 1 RMS(Cart)= 0.05145060 RMS(Int)= 0.02013178 Iteration 2 RMS(Cart)= 0.00769500 RMS(Int)= 0.00588418 Iteration 3 RMS(Cart)= 0.00037792 RMS(Int)= 0.00587921 Iteration 4 RMS(Cart)= 0.00000520 RMS(Int)= 0.00587921 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00587921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13146 0.00070 -0.00249 0.00413 0.00164 4.13309 R2 4.47034 0.00133 0.00819 0.00193 0.01219 4.48253 R3 4.47400 0.00092 0.00756 -0.00001 0.01024 4.48423 R4 4.36874 -0.00600 0.04604 -0.10282 -0.05677 4.31196 R5 4.82427 -0.00287 -0.00180 -0.02029 -0.02434 4.79993 R6 4.78260 -0.00371 -0.00489 -0.02920 -0.03633 4.74627 R7 4.41297 -0.00289 -0.06186 -0.00756 -0.06942 4.34355 R8 4.27143 -0.00989 -0.02459 -0.05859 -0.08318 4.18824 A1 1.87928 -0.00124 -0.00674 -0.00516 -0.01027 1.86901 A2 1.87718 -0.00122 -0.00687 -0.00454 -0.00969 1.86749 A3 2.09365 0.00314 0.01763 0.01857 0.03633 2.12998 A4 1.46472 0.00198 -0.00186 0.01097 0.01066 1.47537 A5 2.02416 -0.00168 -0.00465 -0.01189 -0.01876 2.00539 A6 2.02280 -0.00161 -0.00465 -0.01157 -0.01853 2.00426 A7 1.34388 0.00324 0.00227 0.01823 0.02371 1.36759 A8 1.60631 -0.00239 0.00418 -0.01837 -0.01081 1.59550 A9 2.84340 -0.00097 0.02175 0.01427 0.02378 2.86718 A10 2.89939 0.00192 0.02946 0.03271 0.04798 2.94737 A11 1.55664 -0.00484 -0.00128 -0.02820 -0.03175 1.52489 A12 1.74390 0.00452 0.01272 0.04666 0.04025 1.78414 A13 1.64043 -0.00264 0.00124 0.01172 0.00673 1.64716 A14 1.64960 -0.00237 0.00212 0.01441 0.01011 1.65971 D1 -1.42507 0.00023 0.00299 -0.06296 -0.05840 -1.48347 D2 0.43412 -0.00043 -0.00480 -0.06435 -0.06525 0.36887 D3 2.45687 -0.00146 -0.01159 -0.07332 -0.08292 2.37394 D4 1.42295 -0.00034 -0.00315 0.06198 0.05735 1.48029 D5 -0.43849 0.00036 0.00450 0.06404 0.06483 -0.37365 D6 -2.46259 0.00145 0.01129 0.07335 0.08274 -2.37985 D7 -0.41322 0.00022 0.00363 0.05951 0.05967 -0.35355 D8 2.87832 -0.00189 -0.03176 0.00503 -0.01313 2.86519 D9 -1.05556 0.00526 0.07182 0.18680 0.26227 -0.79329 D10 0.41316 -0.00018 -0.00353 -0.05917 -0.05936 0.35379 D11 1.08501 -0.00502 -0.07584 -0.24015 -0.32056 0.76445 D12 -2.90538 0.00045 0.02761 -0.02052 0.00184 -2.90354 Item Value Threshold Converged? Maximum Force 0.009893 0.000450 NO RMS Force 0.003107 0.000300 NO Maximum Displacement 0.171988 0.001800 NO RMS Displacement 0.056711 0.001200 NO Predicted change in Energy=-3.497132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.096481 -3.695187 -0.920433 2 13 0 -3.258823 -1.842513 -0.931963 3 13 0 -0.529771 0.511027 -0.828407 4 17 0 -2.228234 -0.382879 -2.492088 5 17 0 -2.298240 -0.410702 0.698408 6 35 0 0.757386 1.380187 -2.522787 7 35 0 -5.540096 -1.845050 -0.980575 8 17 0 0.462387 1.324117 0.978965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.187138 0.000000 3 Al 4.489463 3.605218 0.000000 4 Cl 3.668629 2.372053 2.540015 0.000000 5 Cl 3.667314 2.372954 2.511620 3.191385 0.000000 6 Br 6.039165 5.389476 2.298507 3.467459 4.787508 7 Br 3.909618 2.281792 5.538737 3.923142 3.922495 8 Cl 5.945496 5.246579 2.216323 4.711845 3.272518 6 7 8 6 Br 0.000000 7 Br 7.241467 0.000000 8 Cl 3.514603 7.064929 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 17 0 -1.859006 -0.017462 2.566075 2 13 0 -1.810302 -0.019176 0.379480 3 13 0 1.741695 0.387700 -0.084599 4 17 0 -0.020804 -1.431195 -0.276672 5 17 0 -0.364363 1.741636 -0.283628 6 35 0 3.432562 -1.169094 -0.106856 7 35 0 -3.706162 -0.225736 -0.873365 8 17 0 2.859931 2.296917 -0.213170 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6480190 0.1743757 0.1644194 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1578.6559816324 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.38D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.005893 0.002137 -0.001847 Ang= -0.75 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33140130. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.08710438 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0036 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 17 0.000338836 0.000105242 -0.000039485 2 13 0.000874183 -0.000928377 0.000395833 3 13 -0.003443420 0.007912854 0.005464630 4 17 0.001224472 -0.001571398 0.002179081 5 17 0.000726358 -0.003172871 -0.002779017 6 35 0.002842742 -0.001124830 -0.006742232 7 35 -0.002020429 0.001073094 -0.000075659 8 17 -0.000542742 -0.002293715 0.001596851 ------------------------------------------------------------------- Cartesian Forces: Max 0.007912854 RMS 0.002897029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006137263 RMS 0.001717515 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.35D-03 DEPred=-3.50D-03 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 4.83D-01 DXNew= 1.4270D+00 1.4496D+00 Trust test= 9.59D-01 RLast= 4.83D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00335 0.00519 0.01258 0.09901 0.10277 Eigenvalues --- 0.10433 0.12086 0.12165 0.12944 0.13744 Eigenvalues --- 0.14176 0.14732 0.15350 0.16609 0.17221 Eigenvalues --- 0.23101 0.23340 0.25493 RFO step: Lambda=-2.11570449D-03 EMin= 3.35488335D-03 Quartic linear search produced a step of 0.27520. Iteration 1 RMS(Cart)= 0.06905051 RMS(Int)= 0.02751772 Iteration 2 RMS(Cart)= 0.01379289 RMS(Int)= 0.00256826 Iteration 3 RMS(Cart)= 0.00030415 RMS(Int)= 0.00255941 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00255941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13309 0.00009 0.00045 0.00007 0.00052 4.13362 R2 4.48253 -0.00017 0.00335 -0.00365 0.00052 4.48305 R3 4.48423 -0.00057 0.00282 -0.00770 -0.00392 4.48031 R4 4.31196 0.00202 -0.01562 0.03335 0.01772 4.32968 R5 4.79993 -0.00102 -0.00670 -0.00687 -0.01440 4.78553 R6 4.74627 -0.00039 -0.01000 0.00042 -0.01040 4.73587 R7 4.34355 0.00614 -0.01910 0.08664 0.06753 4.41108 R8 4.18824 0.00022 -0.02289 0.00615 -0.01674 4.17151 A1 1.86901 0.00023 -0.00283 0.00115 -0.00116 1.86785 A2 1.86749 0.00038 -0.00267 0.00247 0.00031 1.86780 A3 2.12998 0.00140 0.01000 0.01122 0.02126 2.15124 A4 1.47537 -0.00170 0.00293 -0.00217 0.00039 1.47577 A5 2.00539 -0.00069 -0.00516 -0.00904 -0.01463 1.99076 A6 2.00426 -0.00059 -0.00510 -0.00795 -0.01347 1.99079 A7 1.36759 -0.00142 0.00652 -0.00290 0.00399 1.37157 A8 1.59550 -0.00157 -0.00297 -0.01176 -0.01199 1.58351 A9 2.86718 -0.00181 0.00654 0.00424 0.00559 2.87277 A10 2.94737 -0.00300 0.01320 0.00231 0.00650 2.95387 A11 1.52489 -0.00052 -0.00874 -0.00195 -0.01160 1.51328 A12 1.78414 0.00337 0.01108 0.02404 0.02824 1.81239 A13 1.64716 0.00154 0.00185 0.02477 0.02263 1.66979 A14 1.65971 0.00149 0.00278 0.02424 0.02297 1.68268 D1 -1.48347 0.00025 -0.01607 -0.06089 -0.07649 -1.55996 D2 0.36887 0.00014 -0.01796 -0.05895 -0.07604 0.29283 D3 2.37394 -0.00139 -0.02282 -0.06977 -0.09222 2.28173 D4 1.48029 -0.00036 0.01578 0.06083 0.07614 1.55644 D5 -0.37365 -0.00010 0.01784 0.06028 0.07724 -0.29641 D6 -2.37985 0.00152 0.02277 0.07218 0.09458 -2.28528 D7 -0.35355 -0.00017 0.01642 0.05681 0.07252 -0.28103 D8 2.86519 0.00048 -0.00361 0.01643 0.01679 2.88198 D9 -0.79329 0.00236 0.07218 0.13359 0.20665 -0.58664 D10 0.35379 0.00021 -0.01634 -0.05642 -0.07220 0.28160 D11 0.76445 -0.00279 -0.08822 -0.27859 -0.36786 0.39660 D12 -2.90354 0.00008 0.00051 -0.03570 -0.03659 -2.94013 Item Value Threshold Converged? Maximum Force 0.006137 0.000450 NO RMS Force 0.001718 0.000300 NO Maximum Displacement 0.176083 0.001800 NO RMS Displacement 0.066240 0.001200 NO Predicted change in Energy=-1.438873D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.146392 -3.761238 -0.929099 2 13 0 -3.248727 -1.871888 -0.928759 3 13 0 -0.548304 0.562185 -0.821733 4 17 0 -2.173463 -0.440301 -2.485132 5 17 0 -2.240378 -0.480537 0.704776 6 35 0 0.749487 1.420474 -2.561784 7 35 0 -5.536286 -1.751871 -0.974858 8 17 0 0.412191 1.362175 0.997709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.187415 0.000000 3 Al 4.610575 3.637093 0.000000 4 Cl 3.667506 2.372326 2.532393 0.000000 5 Cl 3.666249 2.370878 2.506116 3.190864 0.000000 6 Br 6.156453 5.430665 2.334244 3.465832 4.819082 7 Br 3.940943 2.291170 5.500752 3.912764 3.911581 8 Cl 6.042209 5.250977 2.207465 4.697308 3.243073 6 7 8 6 Br 0.000000 7 Br 7.217551 0.000000 8 Cl 3.575913 6.998048 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 17 0 -1.959700 -0.065163 2.593153 2 13 0 -1.828563 -0.029653 0.409961 3 13 0 1.743814 0.411813 -0.111265 4 17 0 -0.004144 -1.418486 -0.198785 5 17 0 -0.373862 1.750745 -0.168907 6 35 0 3.452507 -1.178456 -0.121714 7 35 0 -3.652859 -0.229165 -0.961752 8 17 0 2.815005 2.338708 -0.223209 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6279974 0.1742316 0.1646431 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1573.8921216603 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.38D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.006014 0.004673 -0.002576 Ang= -0.92 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33140019. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.08860679 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0036 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 17 -0.000586264 0.000194817 -0.000056843 2 13 -0.000319566 -0.001569201 0.000339037 3 13 0.001876818 0.006309269 -0.002340706 4 17 0.000542575 -0.000328281 0.001783642 5 17 -0.000780879 -0.002464669 -0.002374380 6 35 -0.002179580 -0.003019396 0.001377649 7 35 0.000518780 0.000722065 -0.000019898 8 17 0.000928116 0.000155396 0.001291498 ------------------------------------------------------------------- Cartesian Forces: Max 0.006309269 RMS 0.001902715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003695063 RMS 0.001418556 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.50D-03 DEPred=-1.44D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.89D-01 DXNew= 2.4000D+00 1.4682D+00 Trust test= 1.04D+00 RLast= 4.89D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00325 0.01121 0.09834 0.10561 Eigenvalues --- 0.12095 0.12147 0.12753 0.13484 0.13752 Eigenvalues --- 0.14264 0.15053 0.15689 0.16564 0.17216 Eigenvalues --- 0.22776 0.24713 0.25961 RFO step: Lambda=-1.35971151D-03 EMin= 2.32384621D-03 Quartic linear search produced a step of 0.51662. Iteration 1 RMS(Cart)= 0.13242723 RMS(Int)= 0.04494397 Iteration 2 RMS(Cart)= 0.02251127 RMS(Int)= 0.01021514 Iteration 3 RMS(Cart)= 0.00577617 RMS(Int)= 0.00315412 Iteration 4 RMS(Cart)= 0.00013545 RMS(Int)= 0.00315320 Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.00315320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13362 -0.00046 0.00027 -0.00419 -0.00392 4.12970 R2 4.48305 -0.00025 0.00027 -0.00107 0.00016 4.48321 R3 4.48031 -0.00070 -0.00203 -0.00682 -0.00810 4.47221 R4 4.32968 -0.00048 0.00916 -0.01181 -0.00266 4.32703 R5 4.78553 -0.00039 -0.00744 -0.00597 -0.01422 4.77131 R6 4.73587 0.00103 -0.00537 0.01156 0.00538 4.74125 R7 4.41108 -0.00335 0.03489 -0.04648 -0.01159 4.39949 R8 4.17151 0.00152 -0.00865 0.00902 0.00037 4.17187 A1 1.86785 0.00095 -0.00060 0.00647 0.00600 1.87385 A2 1.86780 0.00112 0.00016 0.00810 0.00810 1.87591 A3 2.15124 0.00030 0.01098 0.00737 0.01836 2.16959 A4 1.47577 -0.00228 0.00020 -0.00261 -0.00504 1.47073 A5 1.99076 -0.00046 -0.00756 -0.01168 -0.01863 1.97213 A6 1.99079 -0.00039 -0.00696 -0.01041 -0.01650 1.97430 A7 1.37157 -0.00233 0.00206 -0.00473 -0.00444 1.36713 A8 1.58351 -0.00137 -0.00620 -0.01352 -0.01372 1.56979 A9 2.87277 -0.00013 0.00289 0.00018 -0.00076 2.87200 A10 2.95387 -0.00370 0.00336 -0.01467 -0.02144 2.93244 A11 1.51328 0.00216 -0.00599 0.00919 0.00259 1.51588 A12 1.81239 0.00152 0.01459 0.01118 0.02057 1.83296 A13 1.66979 0.00241 0.01169 0.03036 0.03461 1.70440 A14 1.68268 0.00219 0.01187 0.02776 0.03206 1.71473 D1 -1.55996 -0.00040 -0.03952 -0.09471 -0.13438 -1.69434 D2 0.29283 0.00010 -0.03928 -0.08706 -0.12745 0.16539 D3 2.28173 -0.00139 -0.04764 -0.10077 -0.14918 2.13255 D4 1.55644 0.00031 0.03934 0.09521 0.13443 1.69086 D5 -0.29641 -0.00001 0.03990 0.08929 0.12972 -0.16669 D6 -2.28528 0.00155 0.04886 0.10427 0.15364 -2.13164 D7 -0.28103 -0.00006 0.03747 0.08430 0.12259 -0.15844 D8 2.88198 0.00012 0.00868 0.05349 0.05781 2.93979 D9 -0.58664 0.00049 0.10676 0.02936 0.13699 -0.44965 D10 0.28160 0.00009 -0.03730 -0.08408 -0.12253 0.15906 D11 0.39660 -0.00120 -0.19004 -0.25910 -0.44786 -0.05126 D12 -2.94013 0.00020 -0.01890 -0.09796 -0.11906 -3.05919 Item Value Threshold Converged? Maximum Force 0.003695 0.000450 NO RMS Force 0.001419 0.000300 NO Maximum Displacement 0.306601 0.001800 NO RMS Displacement 0.123546 0.001200 NO Predicted change in Energy=-8.342071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.273621 -3.882555 -0.961327 2 13 0 -3.233179 -1.919420 -0.928577 3 13 0 -0.556407 0.614602 -0.815884 4 17 0 -2.074253 -0.539051 -2.471237 5 17 0 -2.126790 -0.614519 0.706629 6 35 0 0.701614 1.477656 -2.574468 7 35 0 -5.498851 -1.589625 -0.959960 8 17 0 0.329614 1.491912 1.005944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.185344 0.000000 3 Al 4.816057 3.687693 0.000000 4 Cl 3.674044 2.372410 2.524870 0.000000 5 Cl 3.672016 2.366593 2.508961 3.179196 0.000000 6 Br 6.339252 5.452676 2.328110 3.432667 4.810682 7 Br 3.957226 2.289763 5.413606 3.887870 3.885762 8 Cl 6.287439 5.298401 2.207660 4.689795 3.249702 6 7 8 6 Br 0.000000 7 Br 7.103563 0.000000 8 Cl 3.599713 6.879800 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 17 0 -2.189416 -0.263343 2.593105 2 13 0 -1.862529 -0.062271 0.441724 3 13 0 1.754443 0.429011 -0.082905 4 17 0 0.014858 -1.400641 -0.117306 5 17 0 -0.371619 1.746403 0.115155 6 35 0 3.439567 -1.174643 -0.176407 7 35 0 -3.524997 -0.152092 -1.130265 8 17 0 2.804716 2.368646 -0.175139 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6055728 0.1752150 0.1668927 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1574.2290961274 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.38D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999465 -0.030658 0.011368 -0.000294 Ang= -3.75 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33140071. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.08977019 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0036 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 17 -0.001112368 -0.000060775 -0.000051855 2 13 0.001567521 -0.002057979 -0.000022057 3 13 0.001944783 0.002253050 -0.001353365 4 17 -0.000939811 0.000636688 0.000647745 5 17 -0.000569654 -0.000981735 -0.000904267 6 35 -0.000908381 -0.001446361 0.001274961 7 35 -0.000048229 0.000624818 0.000026169 8 17 0.000066140 0.001032294 0.000382669 ------------------------------------------------------------------- Cartesian Forces: Max 0.002253050 RMS 0.001091508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001989999 RMS 0.000976406 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 Update second derivatives using D2CorX and points 6 7 DE= -1.16D-03 DEPred=-8.34D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 6.22D-01 DXNew= 2.4692D+00 1.8658D+00 Trust test= 1.39D+00 RLast= 6.22D-01 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00094 0.00309 0.01181 0.09814 0.10859 Eigenvalues --- 0.11887 0.12024 0.12445 0.13477 0.13910 Eigenvalues --- 0.14372 0.14450 0.15521 0.16551 0.17292 Eigenvalues --- 0.22562 0.24584 0.25278 RFO step: Lambda=-1.15566862D-03 EMin= 9.40829318D-04 Quartic linear search produced a step of 1.48661. Iteration 1 RMS(Cart)= 0.20451630 RMS(Int)= 0.14374232 Iteration 2 RMS(Cart)= 0.07443645 RMS(Int)= 0.10137530 Iteration 3 RMS(Cart)= 0.02764667 RMS(Int)= 0.06636320 Iteration 4 RMS(Cart)= 0.02632635 RMS(Int)= 0.03517257 Iteration 5 RMS(Cart)= 0.02396669 RMS(Int)= 0.01816106 Iteration 6 RMS(Cart)= 0.00393246 RMS(Int)= 0.01805480 Iteration 7 RMS(Cart)= 0.00010010 RMS(Int)= 0.01805448 Iteration 8 RMS(Cart)= 0.00001281 RMS(Int)= 0.01805447 Iteration 9 RMS(Cart)= 0.00000036 RMS(Int)= 0.01805447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12970 -0.00043 -0.00582 -0.00289 -0.00872 4.12099 R2 4.48321 -0.00004 0.00024 0.00169 0.00913 4.49234 R3 4.47221 -0.00010 -0.01204 0.00408 -0.00063 4.47158 R4 4.32703 0.00014 -0.00395 0.00465 0.00070 4.32772 R5 4.77131 0.00047 -0.02114 0.01086 -0.01703 4.75428 R6 4.74125 0.00088 0.00799 0.00773 0.00878 4.75003 R7 4.39949 -0.00199 -0.01723 0.00106 -0.01617 4.38332 R8 4.17187 0.00075 0.00055 0.00456 0.00511 4.17698 A1 1.87385 0.00155 0.00892 0.01599 0.02416 1.89801 A2 1.87591 0.00165 0.01204 0.01665 0.02680 1.90271 A3 2.16959 -0.00044 0.02729 -0.00819 0.01924 2.18883 A4 1.47073 -0.00143 -0.00749 0.00229 -0.00975 1.46098 A5 1.97213 -0.00074 -0.02770 -0.01015 -0.03640 1.93573 A6 1.97430 -0.00079 -0.02453 -0.01155 -0.03355 1.94074 A7 1.36713 -0.00154 -0.00661 -0.00008 -0.00583 1.36130 A8 1.56979 -0.00006 -0.02040 0.00136 0.03414 1.60393 A9 2.87200 -0.00031 -0.00114 -0.01505 -0.03648 2.83552 A10 2.93244 -0.00167 -0.03187 -0.00994 -0.07721 2.85522 A11 1.51588 0.00129 0.00386 0.01022 0.00907 1.52494 A12 1.83296 0.00035 0.03058 -0.00527 -0.00999 1.82297 A13 1.70440 0.00150 0.05145 0.00814 0.01924 1.72363 A14 1.71473 0.00142 0.04765 0.00842 0.01515 1.72988 D1 -1.69434 -0.00108 -0.19977 -0.07686 -0.27853 -1.97287 D2 0.16539 0.00020 -0.18946 -0.05893 -0.25356 -0.08817 D3 2.13255 -0.00131 -0.22177 -0.07124 -0.29525 1.83729 D4 1.69086 0.00099 0.19984 0.07652 0.27718 1.96804 D5 -0.16669 -0.00019 0.19285 0.05927 0.25502 0.08834 D6 -2.13164 0.00128 0.22840 0.07017 0.29977 -1.83187 D7 -0.15844 -0.00018 0.18224 0.05648 0.24277 0.08434 D8 2.93979 -0.00065 0.08594 0.00170 0.05853 2.99832 D9 -0.44965 -0.00080 0.20365 -0.27125 -0.06068 -0.51033 D10 0.15906 0.00019 -0.18216 -0.05677 -0.24387 -0.08481 D11 -0.05126 -0.00041 -0.66579 -0.31629 -0.95816 -1.00942 D12 -3.05919 -0.00005 -0.17700 -0.14490 -0.33701 2.88698 Item Value Threshold Converged? Maximum Force 0.001990 0.000450 NO RMS Force 0.000976 0.000300 NO Maximum Displacement 0.602402 0.001800 NO RMS Displacement 0.269580 0.001200 NO Predicted change in Energy=-4.944004D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.555533 -4.081401 -1.067837 2 13 0 -3.184776 -1.998538 -0.921790 3 13 0 -0.601097 0.669693 -0.837925 4 17 0 -1.925919 -0.709521 -2.472596 5 17 0 -1.841512 -0.898165 0.685692 6 35 0 0.720389 1.546614 -2.530556 7 35 0 -5.354261 -1.271367 -0.825562 8 17 0 0.010837 1.781686 0.971695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.180732 0.000000 3 Al 5.142526 3.715089 0.000000 4 Cl 3.706660 2.377243 2.515856 0.000000 5 Cl 3.703739 2.366258 2.513606 3.165042 0.000000 6 Br 6.674261 5.514213 2.319551 3.477995 4.783778 7 Br 3.973395 2.290132 5.134241 3.844727 3.842210 8 Cl 6.717271 5.299747 2.210365 4.671217 3.270259 6 7 8 6 Br 0.000000 7 Br 6.910094 0.000000 8 Cl 3.581129 6.429272 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 17 0 -2.655097 -1.482149 2.074608 2 13 0 -1.924903 -0.306701 0.389162 3 13 0 1.712645 0.397194 0.115918 4 17 0 0.016361 -1.358543 -0.491978 5 17 0 -0.377759 1.298821 1.181514 6 35 0 3.472784 -0.972840 -0.520664 7 35 0 -3.222697 0.552585 -1.290738 8 17 0 2.663926 2.337903 0.578977 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5791240 0.1787562 0.1714685 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1576.9984979108 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.37D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974366 -0.223464 0.025954 0.001387 Ang= -26.00 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33140126. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.09180656 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0036 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 17 -0.001357105 -0.000066411 -0.000105402 2 13 0.003463707 -0.002254667 0.000099117 3 13 0.004629783 -0.002438954 0.001342430 4 17 -0.002431929 0.003992286 -0.000877541 5 17 -0.000190439 -0.000408177 0.000566567 6 35 -0.000677271 -0.001608912 -0.000956251 7 35 -0.000113853 0.000737499 0.000046657 8 17 -0.003322892 0.002047336 -0.000115577 ------------------------------------------------------------------- Cartesian Forces: Max 0.004629783 RMS 0.001947726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004173019 RMS 0.001566105 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.04D-03 DEPred=-4.94D-04 R= 4.12D+00 TightC=F SS= 1.41D+00 RLast= 1.28D+00 DXNew= 3.1380D+00 3.8328D+00 Trust test= 4.12D+00 RLast= 1.28D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00025 0.00733 0.04742 0.10143 0.11019 Eigenvalues --- 0.11490 0.11905 0.12088 0.13191 0.13525 Eigenvalues --- 0.14249 0.14428 0.15688 0.16834 0.17582 Eigenvalues --- 0.18577 0.23428 65.53996 RFO step: Lambda=-1.55490858D-03 EMin= 2.54303723D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.18785637 RMS(Int)= 0.06862024 Iteration 2 RMS(Cart)= 0.04761111 RMS(Int)= 0.03040933 Iteration 3 RMS(Cart)= 0.02923641 RMS(Int)= 0.00843922 Iteration 4 RMS(Cart)= 0.00256501 RMS(Int)= 0.00832145 Iteration 5 RMS(Cart)= 0.00003810 RMS(Int)= 0.00832140 Iteration 6 RMS(Cart)= 0.00000170 RMS(Int)= 0.00832140 Iteration 7 RMS(Cart)= 0.00000003 RMS(Int)= 0.00832140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12099 -0.00032 0.00000 -0.00792 -0.00792 4.11307 R2 4.49234 0.00005 0.00000 0.00839 0.01229 4.50463 R3 4.47158 -0.00006 0.00000 0.00139 0.00487 4.47645 R4 4.32772 0.00034 0.00000 0.00225 0.00225 4.32997 R5 4.75428 -0.00051 0.00000 -0.01031 -0.01371 4.74057 R6 4.75003 0.00051 0.00000 0.01182 0.00824 4.75827 R7 4.38332 -0.00030 0.00000 -0.02632 -0.02632 4.35699 R8 4.17698 0.00002 0.00000 0.01492 0.01492 4.19191 A1 1.89801 0.00151 0.00000 0.02894 0.02938 1.92740 A2 1.90271 0.00189 0.00000 0.03117 0.03109 1.93380 A3 2.18883 -0.00063 0.00000 0.00595 0.00606 2.19489 A4 1.46098 0.00053 0.00000 -0.01651 -0.01687 1.44411 A5 1.93573 -0.00141 0.00000 -0.02937 -0.03014 1.90559 A6 1.94074 -0.00141 0.00000 -0.02758 -0.02786 1.91288 A7 1.36130 0.00048 0.00000 -0.01341 -0.01129 1.35002 A8 1.60393 -0.00168 0.00000 0.04619 0.07275 1.67668 A9 2.83552 -0.00294 0.00000 -0.03851 -0.04842 2.78710 A10 2.85522 -0.00193 0.00000 -0.08544 -0.09621 2.75902 A11 1.52494 -0.00230 0.00000 0.01637 0.01625 1.54119 A12 1.82297 0.00414 0.00000 -0.01883 -0.03643 1.78653 A13 1.72363 -0.00035 0.00000 0.00106 -0.01740 1.70624 A14 1.72988 -0.00059 0.00000 -0.00294 -0.02129 1.70860 D1 -1.97287 -0.00181 0.00000 -0.21735 -0.21749 -2.19036 D2 -0.08817 0.00035 0.00000 -0.18990 -0.19028 -0.27845 D3 1.83729 -0.00101 0.00000 -0.22618 -0.22583 1.61146 D4 1.96804 0.00139 0.00000 0.21483 0.21449 2.18253 D5 0.08834 -0.00037 0.00000 0.18979 0.18915 0.27748 D6 -1.83187 0.00098 0.00000 0.22811 0.22731 -1.60456 D7 0.08434 -0.00034 0.00000 0.18151 0.18169 0.26602 D8 2.99832 -0.00184 0.00000 0.04553 0.03918 3.03750 D9 -0.51033 -0.00417 0.00000 -0.03239 -0.02773 -0.53806 D10 -0.08481 0.00035 0.00000 -0.18261 -0.18302 -0.26783 D11 -1.00942 0.00040 0.00000 -0.57428 -0.55830 -1.56772 D12 2.88698 -0.00224 0.00000 -0.25760 -0.26600 2.62098 Item Value Threshold Converged? Maximum Force 0.004173 0.000450 NO RMS Force 0.001566 0.000300 NO Maximum Displacement 0.592178 0.001800 NO RMS Displacement 0.220843 0.001200 NO Predicted change in Energy=-8.808078D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.797770 -4.189398 -1.109434 2 13 0 -3.134015 -2.048266 -0.909858 3 13 0 -0.654802 0.679954 -0.886750 4 17 0 -1.822036 -0.848323 -2.497653 5 17 0 -1.602532 -1.095867 0.626006 6 35 0 0.755907 1.638079 -2.438454 7 35 0 -5.174095 -1.027663 -0.693975 8 17 0 -0.302531 1.930483 0.911239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.176542 0.000000 3 Al 5.324705 3.686491 0.000000 4 Cl 3.747265 2.383747 2.508600 0.000000 5 Cl 3.743031 2.368836 2.517968 3.141131 0.000000 6 Br 6.953733 5.572903 2.305621 3.582107 4.735780 7 Br 3.976945 2.291323 4.834990 3.810737 3.808289 8 Cl 6.911026 5.211923 2.218261 4.653085 3.306079 6 7 8 6 Br 0.000000 7 Br 6.731591 0.000000 8 Cl 3.525086 5.921105 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 17 0 -3.033311 -2.008964 1.340098 2 13 0 -1.973368 -0.444224 0.260540 3 13 0 1.641929 0.274968 0.209490 4 17 0 -0.017259 -1.327396 -0.776713 5 17 0 -0.386043 0.617547 1.662119 6 35 0 3.517881 -0.767288 -0.633358 7 35 0 -2.928763 1.105629 -1.130625 8 17 0 2.477175 2.151661 1.046790 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5734574 0.1852821 0.1741882 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1583.6628182976 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.36D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987666 -0.154795 0.021746 0.008989 Ang= -18.02 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33140518. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.09281194 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0036 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 17 -0.000919786 0.000140614 -0.000190092 2 13 0.004307099 -0.001066961 0.000734767 3 13 0.006305000 -0.004098102 0.006254417 4 17 -0.003091119 0.006979150 -0.002974596 5 17 0.000172026 -0.000437542 0.002395521 6 35 0.000417304 -0.002575710 -0.005542368 7 35 -0.000274579 0.000407270 -0.000098318 8 17 -0.006915945 0.000651280 -0.000579331 ------------------------------------------------------------------- Cartesian Forces: Max 0.006979150 RMS 0.003392609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010454487 RMS 0.003438923 Search for a local minimum. Step number 9 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 8 9 DE= -1.01D-03 DEPred=-8.81D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 8.62D-01 DXNew= 5.0454D+00 2.5874D+00 Trust test= 1.14D+00 RLast= 8.62D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.01446 0.04921 0.09792 0.10514 Eigenvalues --- 0.10936 0.11658 0.11896 0.12254 0.13561 Eigenvalues --- 0.14224 0.14305 0.15627 0.16682 0.17405 Eigenvalues --- 0.17541 0.22473 39.37067 RFO step: Lambda=-2.16303768D-04 EMin= 1.59051552D-03 Quartic linear search produced a step of 0.04795. Iteration 1 RMS(Cart)= 0.04996492 RMS(Int)= 0.00103723 Iteration 2 RMS(Cart)= 0.00109667 RMS(Int)= 0.00055449 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00055449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11307 -0.00026 -0.00038 -0.00400 -0.00438 4.10869 R2 4.50463 0.00032 0.00059 0.00194 0.00275 4.50738 R3 4.47645 0.00016 0.00023 -0.00055 -0.00013 4.47633 R4 4.32997 0.00042 0.00011 0.00185 0.00196 4.33193 R5 4.74057 -0.00238 -0.00066 -0.00410 -0.00494 4.73563 R6 4.75827 0.00020 0.00040 0.01071 0.01089 4.76916 R7 4.35699 0.00292 -0.00126 -0.00754 -0.00880 4.34820 R8 4.19191 -0.00120 0.00072 0.00108 0.00179 4.19370 A1 1.92740 0.00030 0.00141 0.00585 0.00747 1.93487 A2 1.93380 0.00095 0.00149 0.00710 0.00868 1.94248 A3 2.19489 -0.00057 0.00029 0.00183 0.00211 2.19700 A4 1.44411 0.00348 -0.00081 -0.00955 -0.01079 1.43332 A5 1.90559 -0.00161 -0.00145 -0.00662 -0.00818 1.89741 A6 1.91288 -0.00109 -0.00134 -0.00293 -0.00430 1.90859 A7 1.35002 0.00361 -0.00054 -0.00955 -0.01035 1.33967 A8 1.67668 -0.00506 0.00349 -0.00414 0.00080 1.67748 A9 2.78710 -0.00668 -0.00232 -0.00991 -0.01288 2.77422 A10 2.75902 -0.00289 -0.00461 -0.01909 -0.02430 2.73471 A11 1.54119 -0.00672 0.00078 0.00480 0.00599 1.54718 A12 1.78653 0.01045 -0.00175 0.01387 0.01130 1.79783 A13 1.70624 -0.00312 -0.00083 0.00130 -0.00110 1.70514 A14 1.70860 -0.00374 -0.00102 -0.00185 -0.00442 1.70418 D1 -2.19036 -0.00183 -0.01043 -0.04122 -0.05157 -2.24193 D2 -0.27845 0.00040 -0.00912 -0.03701 -0.04614 -0.32460 D3 1.61146 0.00040 -0.01083 -0.04309 -0.05389 1.55758 D4 2.18253 0.00099 0.01028 0.03868 0.04876 2.23129 D5 0.27748 -0.00058 0.00907 0.03586 0.04471 0.32219 D6 -1.60456 -0.00005 0.01090 0.04602 0.05682 -1.54775 D7 0.26602 -0.00048 0.00871 0.03488 0.04351 0.30954 D8 3.03750 -0.00283 0.00188 0.01872 0.02030 3.05781 D9 -0.53806 -0.00674 -0.00133 0.02423 0.02327 -0.51479 D10 -0.26783 0.00050 -0.00878 -0.03516 -0.04389 -0.31172 D11 -1.56772 0.00262 -0.02677 -0.01582 -0.04172 -1.60944 D12 2.62098 -0.00577 -0.01276 -0.04469 -0.05799 2.56299 Item Value Threshold Converged? Maximum Force 0.010454 0.000450 NO RMS Force 0.003439 0.000300 NO Maximum Displacement 0.134945 0.001800 NO RMS Displacement 0.050159 0.001200 NO Predicted change in Energy=-1.239387D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.855409 -4.206257 -1.114588 2 13 0 -3.120636 -2.058321 -0.906576 3 13 0 -0.662298 0.685149 -0.890203 4 17 0 -1.785111 -0.880043 -2.493150 5 17 0 -1.549353 -1.140319 0.609804 6 35 0 0.738890 1.655420 -2.436065 7 35 0 -5.124014 -0.967951 -0.677495 8 17 0 -0.373941 1.951321 0.909394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.174223 0.000000 3 Al 5.365253 3.683792 0.000000 4 Cl 3.756285 2.385201 2.505987 0.000000 5 Cl 3.752238 2.368769 2.523731 3.122763 0.000000 6 Br 7.001754 5.570202 2.300966 3.578046 4.725413 7 Br 3.977971 2.292359 4.762867 3.801658 3.803295 8 Cl 6.940459 5.188383 2.219210 4.646001 3.321082 6 7 8 6 Br 0.000000 7 Br 6.659451 0.000000 8 Cl 3.538085 5.796858 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 17 0 -3.119072 -2.027092 1.224798 2 13 0 -1.982681 -0.455062 0.242665 3 13 0 1.631512 0.257421 0.225350 4 17 0 -0.017569 -1.339614 -0.779629 5 17 0 -0.392158 0.503682 1.713078 6 35 0 3.509413 -0.754310 -0.637396 7 35 0 -2.845324 1.179277 -1.113687 8 17 0 2.430099 2.139230 1.089032 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5699658 0.1877429 0.1755810 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1586.4147792443 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.36D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 -0.016719 0.004872 0.003581 Ang= -2.04 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33140631. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.09296167 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0036 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 17 -0.000771435 -0.000203153 -0.000195970 2 13 0.004613907 -0.000062850 0.000700286 3 13 0.005738535 -0.005091527 0.007232847 4 17 -0.003829100 0.007177534 -0.004338327 5 17 0.000379987 -0.000095964 0.003824244 6 35 0.001279267 -0.001961514 -0.005792390 7 35 -0.000297485 0.000171140 -0.000063383 8 17 -0.007113676 0.000066334 -0.001367307 ------------------------------------------------------------------- Cartesian Forces: Max 0.007232847 RMS 0.003680128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010555297 RMS 0.003676458 Search for a local minimum. Step number 10 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 9 10 DE= -1.50D-04 DEPred=-1.24D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 5.0454D+00 4.9124D-01 Trust test= 1.21D+00 RLast= 1.64D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.01488 0.04142 0.07949 0.10349 Eigenvalues --- 0.10546 0.11568 0.12017 0.12304 0.13567 Eigenvalues --- 0.14079 0.14280 0.15118 0.16363 0.16973 Eigenvalues --- 0.17719 0.22892 37.38224 RFO step: Lambda=-9.78738069D-05 EMin= 2.28535139D-03 Quartic linear search produced a step of 0.31653. Iteration 1 RMS(Cart)= 0.01268796 RMS(Int)= 0.00022436 Iteration 2 RMS(Cart)= 0.00022731 RMS(Int)= 0.00009793 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00009793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10869 0.00013 -0.00139 -0.00040 -0.00179 4.10690 R2 4.50738 0.00031 0.00087 -0.00010 0.00076 4.50814 R3 4.47633 0.00034 -0.00004 0.00062 0.00056 4.47688 R4 4.33193 0.00033 0.00062 -0.00049 0.00013 4.33206 R5 4.73563 -0.00198 -0.00156 0.00424 0.00270 4.73833 R6 4.76916 0.00021 0.00345 0.01272 0.01618 4.78534 R7 4.34820 0.00384 -0.00278 -0.00116 -0.00395 4.34425 R8 4.19370 -0.00200 0.00057 -0.00535 -0.00478 4.18892 A1 1.93487 0.00006 0.00236 0.00040 0.00285 1.93772 A2 1.94248 0.00064 0.00275 -0.00021 0.00260 1.94508 A3 2.19700 -0.00070 0.00067 -0.00215 -0.00148 2.19552 A4 1.43332 0.00472 -0.00341 0.00164 -0.00195 1.43137 A5 1.89741 -0.00156 -0.00259 -0.00035 -0.00298 1.89443 A6 1.90859 -0.00117 -0.00136 0.00217 0.00079 1.90937 A7 1.33967 0.00470 -0.00328 -0.00125 -0.00469 1.33498 A8 1.67748 -0.00546 0.00025 -0.01339 -0.01332 1.66416 A9 2.77422 -0.00652 -0.00408 0.00474 0.00057 2.77479 A10 2.73471 -0.00229 -0.00769 -0.00468 -0.01247 2.72224 A11 1.54718 -0.00738 0.00190 -0.00354 -0.00143 1.54575 A12 1.79783 0.01056 0.00358 0.01373 0.01740 1.81522 A13 1.70514 -0.00422 -0.00035 0.00707 0.00656 1.71170 A14 1.70418 -0.00478 -0.00140 0.00474 0.00317 1.70735 D1 -2.24193 -0.00169 -0.01632 0.01833 0.00207 -2.23986 D2 -0.32460 0.00066 -0.01461 0.01868 0.00412 -0.32047 D3 1.55758 0.00095 -0.01706 0.02150 0.00446 1.56204 D4 2.23129 0.00095 0.01543 -0.01820 -0.00285 2.22843 D5 0.32219 -0.00084 0.01415 -0.01923 -0.00517 0.31701 D6 -1.54775 -0.00075 0.01798 -0.01931 -0.00135 -1.54910 D7 0.30954 -0.00076 0.01377 -0.01840 -0.00468 0.30486 D8 3.05781 -0.00262 0.00643 -0.01827 -0.01162 3.04619 D9 -0.51479 -0.00742 0.00737 0.01302 0.02042 -0.49437 D10 -0.31172 0.00080 -0.01389 0.01869 0.00486 -0.30686 D11 -1.60944 0.00176 -0.01321 0.05351 0.04017 -1.56927 D12 2.56299 -0.00556 -0.01836 0.02999 0.01167 2.57466 Item Value Threshold Converged? Maximum Force 0.010555 0.000450 NO RMS Force 0.003676 0.000300 NO Maximum Displacement 0.035324 0.001800 NO RMS Displacement 0.012759 0.001200 NO Predicted change in Energy=-5.860758D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.849043 -4.205882 -1.119020 2 13 0 -3.120522 -2.060100 -0.906749 3 13 0 -0.662111 0.699259 -0.885102 4 17 0 -1.787505 -0.868438 -2.486024 5 17 0 -1.556636 -1.135410 0.613668 6 35 0 0.736309 1.636727 -2.450480 7 35 0 -5.129400 -0.978258 -0.684806 8 17 0 -0.362965 1.951101 0.919634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.173278 0.000000 3 Al 5.375666 3.695716 0.000000 4 Cl 3.759534 2.385604 2.507416 0.000000 5 Cl 3.755039 2.369063 2.532291 3.119722 0.000000 6 Br 6.983095 5.561006 2.298877 3.556227 4.725605 7 Br 3.975692 2.292429 4.776071 3.797988 3.804652 8 Cl 6.945871 5.198993 2.216680 4.645172 3.323404 6 7 8 6 Br 0.000000 7 Br 6.660502 0.000000 8 Cl 3.558778 5.820161 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 17 0 -3.106519 -2.015341 1.258273 2 13 0 -1.980201 -0.451901 0.253185 3 13 0 1.642484 0.278281 0.217091 4 17 0 -0.009634 -1.334181 -0.761484 5 17 0 -0.390894 0.539540 1.703567 6 35 0 3.500107 -0.775521 -0.633540 7 35 0 -2.855535 1.153888 -1.129011 8 17 0 2.438240 2.163760 1.068803 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5683206 0.1877147 0.1755990 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1586.0993275332 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.36D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007632 -0.000806 -0.000338 Ang= 0.88 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33140633. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.09303091 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0036 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 17 -0.000662346 -0.000464803 -0.000215812 2 13 0.004804291 0.000592326 0.000729695 3 13 0.005212416 -0.006674101 0.007168034 4 17 -0.004087829 0.006912897 -0.004496225 5 17 0.000367439 0.000153408 0.003828329 6 35 0.001614051 -0.001154635 -0.005396456 7 35 -0.000395244 0.000189325 0.000024267 8 17 -0.006852779 0.000445583 -0.001641833 ------------------------------------------------------------------- Cartesian Forces: Max 0.007168034 RMS 0.003710324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009362204 RMS 0.003481453 Search for a local minimum. Step number 11 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 9 10 11 DE= -6.92D-05 DEPred=-5.86D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.90D-02 DXNew= 5.0454D+00 1.7697D-01 Trust test= 1.18D+00 RLast= 5.90D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.01802 0.03553 0.06413 0.10491 Eigenvalues --- 0.10632 0.11560 0.12166 0.12384 0.13607 Eigenvalues --- 0.14140 0.14289 0.15422 0.16219 0.17138 Eigenvalues --- 0.18129 0.23635 35.32854 RFO step: Lambda=-4.91164996D-05 EMin= 2.24041881D-03 Quartic linear search produced a step of 0.25934. Iteration 1 RMS(Cart)= 0.01900738 RMS(Int)= 0.00032866 Iteration 2 RMS(Cart)= 0.00039194 RMS(Int)= 0.00009193 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00009193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10690 0.00040 -0.00046 -0.00065 -0.00111 4.10579 R2 4.50814 0.00014 0.00020 0.00210 0.00234 4.51048 R3 4.47688 0.00004 0.00014 0.00104 0.00122 4.47810 R4 4.33206 0.00044 0.00003 0.00010 0.00014 4.33220 R5 4.73833 -0.00170 0.00070 0.00316 0.00383 4.74216 R6 4.78534 -0.00007 0.00420 0.01291 0.01707 4.80240 R7 4.34425 0.00419 -0.00102 -0.00274 -0.00376 4.34048 R8 4.18892 -0.00201 -0.00124 0.00008 -0.00116 4.18775 A1 1.93772 -0.00004 0.00074 0.00464 0.00537 1.94309 A2 1.94508 0.00052 0.00067 0.00395 0.00460 1.94968 A3 2.19552 -0.00065 -0.00038 -0.00246 -0.00284 2.19268 A4 1.43137 0.00487 -0.00051 -0.00055 -0.00104 1.43033 A5 1.89443 -0.00141 -0.00077 -0.00321 -0.00399 1.89045 A6 1.90937 -0.00127 0.00020 -0.00162 -0.00140 1.90797 A7 1.33498 0.00474 -0.00122 -0.00262 -0.00379 1.33119 A8 1.66416 -0.00490 -0.00345 0.00855 0.00538 1.66954 A9 2.77479 -0.00584 0.00015 -0.00504 -0.00500 2.76979 A10 2.72224 -0.00136 -0.00324 -0.02124 -0.02461 2.69763 A11 1.54575 -0.00703 -0.00037 0.00314 0.00270 1.54845 A12 1.81522 0.00936 0.00451 -0.00261 0.00167 1.81690 A13 1.71170 -0.00440 0.00170 -0.00225 -0.00071 1.71099 A14 1.70735 -0.00478 0.00082 -0.00446 -0.00379 1.70357 D1 -2.23986 -0.00159 0.00054 -0.02045 -0.01994 -2.25980 D2 -0.32047 0.00070 0.00107 -0.01646 -0.01543 -0.33590 D3 1.56204 0.00092 0.00116 -0.01821 -0.01706 1.54498 D4 2.22843 0.00091 -0.00074 0.02024 0.01951 2.24794 D5 0.31701 -0.00082 -0.00134 0.01550 0.01416 0.33117 D6 -1.54910 -0.00096 -0.00035 0.01902 0.01866 -1.53044 D7 0.30486 -0.00080 -0.00121 0.01500 0.01379 0.31864 D8 3.04619 -0.00188 -0.00301 -0.01045 -0.01355 3.03264 D9 -0.49437 -0.00774 0.00529 -0.00188 0.00345 -0.49093 D10 -0.30686 0.00081 0.00126 -0.01509 -0.01383 -0.32069 D11 -1.56927 0.00090 0.01042 -0.05181 -0.04118 -1.61045 D12 2.57466 -0.00507 0.00303 -0.02293 -0.01998 2.55468 Item Value Threshold Converged? Maximum Force 0.009362 0.000450 NO RMS Force 0.003481 0.000300 NO Maximum Displacement 0.054354 0.001800 NO RMS Displacement 0.019153 0.001200 NO Predicted change in Energy=-2.719647D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.869252 -4.212459 -1.124684 2 13 0 -3.114929 -2.064892 -0.905174 3 13 0 -0.671263 0.709373 -0.890868 4 17 0 -1.785445 -0.872567 -2.488794 5 17 0 -1.535821 -1.152121 0.607695 6 35 0 0.749877 1.633287 -2.440844 7 35 0 -5.113311 -0.966381 -0.670003 8 17 0 -0.391727 1.964760 0.913793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.172691 0.000000 3 Al 5.395393 3.697060 0.000000 4 Cl 3.767004 2.386843 2.509443 0.000000 5 Cl 3.760964 2.369707 2.541321 3.119088 0.000000 6 Br 7.000223 5.565207 2.296885 3.565032 4.719799 7 Br 3.972349 2.292501 4.752760 3.793612 3.803347 8 Cl 6.960715 5.192549 2.216064 4.644402 3.334306 6 7 8 6 Br 0.000000 7 Br 6.653655 0.000000 8 Cl 3.559034 5.778698 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 17 0 -3.131973 -2.028816 1.213307 2 13 0 -1.982697 -0.458565 0.246837 3 13 0 1.639754 0.279329 0.206654 4 17 0 -0.012592 -1.331160 -0.779946 5 17 0 -0.390425 0.495488 1.719916 6 35 0 3.504959 -0.772579 -0.624119 7 35 0 -2.837287 1.179502 -1.110356 8 17 0 2.422621 2.163769 1.070914 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5687370 0.1882593 0.1754799 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1586.2283240329 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.36D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006400 0.001302 0.000748 Ang= -0.75 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33140675. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.09306704 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0036 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 17 -0.000506096 -0.000512725 -0.000259796 2 13 0.005017353 0.000976020 0.000905670 3 13 0.005288344 -0.007889711 0.007625530 4 17 -0.004179665 0.007323350 -0.004488248 5 17 0.000405199 0.000537165 0.003640297 6 35 0.001779773 -0.001027027 -0.005769169 7 35 -0.000513312 0.000223034 0.000053686 8 17 -0.007291595 0.000369893 -0.001707971 ------------------------------------------------------------------- Cartesian Forces: Max 0.007889711 RMS 0.003952263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009883574 RMS 0.003699861 Search for a local minimum. Step number 12 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 9 10 11 12 DE= -3.61D-05 DEPred=-2.72D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 7.51D-02 DXNew= 5.0454D+00 2.2516D-01 Trust test= 1.33D+00 RLast= 7.51D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.01750 0.03167 0.05687 0.10419 Eigenvalues --- 0.10650 0.11557 0.12104 0.12377 0.13641 Eigenvalues --- 0.14205 0.14303 0.15320 0.16523 0.17233 Eigenvalues --- 0.17865 0.23424 30.59631 RFO step: Lambda=-3.02970778D-05 EMin= 2.89962275D-03 Quartic linear search produced a step of 0.39498. Iteration 1 RMS(Cart)= 0.00783870 RMS(Int)= 0.00005179 Iteration 2 RMS(Cart)= 0.00003869 RMS(Int)= 0.00003733 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10579 0.00048 -0.00044 0.00079 0.00036 4.10615 R2 4.51048 0.00007 0.00093 -0.00091 0.00004 4.51052 R3 4.47810 -0.00017 0.00048 -0.00166 -0.00116 4.47693 R4 4.33220 0.00056 0.00005 0.00036 0.00041 4.33261 R5 4.74216 -0.00217 0.00151 0.00324 0.00474 4.74690 R6 4.80240 -0.00065 0.00674 0.00674 0.01346 4.81586 R7 4.34048 0.00458 -0.00149 0.00174 0.00025 4.34074 R8 4.18775 -0.00210 -0.00046 -0.00200 -0.00246 4.18529 A1 1.94309 -0.00031 0.00212 -0.00201 0.00011 1.94320 A2 1.94968 0.00034 0.00182 -0.00262 -0.00081 1.94886 A3 2.19268 -0.00052 -0.00112 -0.00182 -0.00294 2.18974 A4 1.43033 0.00518 -0.00041 0.00194 0.00154 1.43186 A5 1.89045 -0.00137 -0.00157 0.00284 0.00126 1.89171 A6 1.90797 -0.00126 -0.00055 0.00325 0.00270 1.91067 A7 1.33119 0.00512 -0.00150 -0.00034 -0.00181 1.32938 A8 1.66954 -0.00507 0.00213 -0.00497 -0.00273 1.66681 A9 2.76979 -0.00626 -0.00198 0.00298 0.00096 2.77075 A10 2.69763 -0.00100 -0.00972 0.00007 -0.00969 2.68794 A11 1.54845 -0.00752 0.00107 0.00119 0.00223 1.55068 A12 1.81690 0.00988 0.00066 0.00257 0.00314 1.82003 A13 1.71099 -0.00477 -0.00028 0.00220 0.00186 1.71285 A14 1.70357 -0.00507 -0.00150 0.00147 -0.00008 1.70349 D1 -2.25980 -0.00149 -0.00787 0.00991 0.00203 -2.25777 D2 -0.33590 0.00075 -0.00609 0.00782 0.00172 -0.33418 D3 1.54498 0.00105 -0.00674 0.01172 0.00498 1.54995 D4 2.24794 0.00074 0.00771 -0.00941 -0.00170 2.24624 D5 0.33117 -0.00085 0.00559 -0.00799 -0.00240 0.32877 D6 -1.53044 -0.00114 0.00737 -0.01149 -0.00412 -1.53456 D7 0.31864 -0.00085 0.00545 -0.00786 -0.00241 0.31624 D8 3.03264 -0.00156 -0.00535 -0.00583 -0.01123 3.02141 D9 -0.49093 -0.00820 0.00136 -0.00297 -0.00159 -0.49251 D10 -0.32069 0.00084 -0.00546 0.00789 0.00243 -0.31827 D11 -1.61045 0.00099 -0.01626 0.02106 0.00489 -1.60556 D12 2.55468 -0.00550 -0.00789 0.01126 0.00332 2.55800 Item Value Threshold Converged? Maximum Force 0.009884 0.000450 NO RMS Force 0.003700 0.000300 NO Maximum Displacement 0.019831 0.001800 NO RMS Displacement 0.007835 0.001200 NO Predicted change in Energy=-1.798192D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.864863 -4.211043 -1.128802 2 13 0 -3.115772 -2.064313 -0.905189 3 13 0 -0.672144 0.716537 -0.889744 4 17 0 -1.791161 -0.865564 -2.488071 5 17 0 -1.539051 -1.152709 0.609910 6 35 0 0.758042 1.622793 -2.442021 7 35 0 -5.120275 -0.976872 -0.668565 8 17 0 -0.386649 1.970171 0.913602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.172880 0.000000 3 Al 5.398724 3.701984 0.000000 4 Cl 3.767318 2.386862 2.511950 0.000000 5 Cl 3.759562 2.369091 2.548444 3.121457 0.000000 6 Br 6.991683 5.564444 2.297018 3.562650 4.721686 7 Br 3.969706 2.292717 4.764706 3.795522 3.806650 8 Cl 6.965657 5.199344 2.214760 4.646012 3.342550 6 7 8 6 Br 0.000000 7 Br 6.667683 0.000000 8 Cl 3.562470 5.796165 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 17 0 -3.121112 -2.031017 1.222369 2 13 0 -1.980515 -0.458117 0.249523 3 13 0 1.644869 0.289353 0.198884 4 17 0 -0.010586 -1.325110 -0.782376 5 17 0 -0.390069 0.504773 1.717828 6 35 0 3.506195 -0.778865 -0.620061 7 35 0 -2.851311 1.170845 -1.108694 8 17 0 2.430147 2.173391 1.058480 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5688448 0.1879029 0.1750586 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1585.2864083047 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.36D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001951 -0.000717 -0.000561 Ang= 0.25 deg. Keep R1 ints in memory in canonical form, NReq=33140630. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7469.09309442 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0036 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 17 -0.000471799 -0.000517341 -0.000282259 2 13 0.004984403 0.000947666 0.000931020 3 13 0.005285651 -0.008640951 0.007387658 4 17 -0.004180375 0.007470632 -0.004213838 5 17 0.000508941 0.001018588 0.003362811 6 35 0.001720618 -0.000947172 -0.005634545 7 35 -0.000421819 0.000281542 0.000068046 8 17 -0.007425620 0.000387036 -0.001618893 ------------------------------------------------------------------- Cartesian Forces: Max 0.008640951 RMS 0.003988452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009940046 RMS 0.003729049 Search for a local minimum. Step number 13 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 9 10 11 12 13 DE= -2.74D-05 DEPred=-1.80D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 5.0454D+00 7.2779D-02 Trust test= 1.52D+00 RLast= 2.43D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.01496 0.03653 0.05197 0.09978 Eigenvalues --- 0.10500 0.11579 0.12102 0.12340 0.13739 Eigenvalues --- 0.14181 0.14415 0.15328 0.16226 0.17089 Eigenvalues --- 0.17854 0.22571 21.59496 RFO step: Lambda=-3.15458207D-05 EMin= 2.80123355D-03 Quartic linear search produced a step of 1.20025. Iteration 1 RMS(Cart)= 0.01207420 RMS(Int)= 0.00011427 Iteration 2 RMS(Cart)= 0.00011055 RMS(Int)= 0.00003435 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10615 0.00049 0.00043 0.00066 0.00109 4.10724 R2 4.51052 0.00000 0.00004 -0.00050 -0.00044 4.51007 R3 4.47693 -0.00026 -0.00140 -0.00158 -0.00296 4.47398 R4 4.33261 0.00051 0.00049 -0.00057 -0.00008 4.33253 R5 4.74690 -0.00242 0.00569 -0.00012 0.00555 4.75245 R6 4.81586 -0.00117 0.01616 0.00164 0.01779 4.83365 R7 4.34074 0.00451 0.00030 -0.00159 -0.00129 4.33945 R8 4.18529 -0.00206 -0.00296 -0.00159 -0.00455 4.18074 A1 1.94320 -0.00030 0.00014 -0.00036 -0.00023 1.94297 A2 1.94886 0.00041 -0.00098 -0.00056 -0.00155 1.94731 A3 2.18974 -0.00038 -0.00353 -0.00039 -0.00392 2.18582 A4 1.43186 0.00513 0.00184 0.00084 0.00270 1.43457 A5 1.89171 -0.00147 0.00151 0.00048 0.00198 1.89368 A6 1.91067 -0.00142 0.00324 0.00048 0.00371 1.91438 A7 1.32938 0.00517 -0.00218 0.00014 -0.00200 1.32737 A8 1.66681 -0.00490 -0.00328 0.00523 0.00205 1.66886 A9 2.77075 -0.00649 0.00116 -0.00212 -0.00100 2.76976 A10 2.68794 -0.00066 -0.01163 -0.00628 -0.01795 2.66999 A11 1.55068 -0.00774 0.00267 0.00019 0.00282 1.55350 A12 1.82003 0.00994 0.00377 -0.00301 0.00065 1.82068 A13 1.71285 -0.00479 0.00223 -0.00102 0.00117 1.71402 A14 1.70349 -0.00501 -0.00010 -0.00121 -0.00134 1.70215 D1 -2.25777 -0.00148 0.00244 -0.00175 0.00068 -2.25709 D2 -0.33418 0.00084 0.00206 -0.00204 0.00001 -0.33417 D3 1.54995 0.00096 0.00597 -0.00130 0.00468 1.55463 D4 2.24624 0.00068 -0.00204 0.00181 -0.00022 2.24602 D5 0.32877 -0.00091 -0.00288 0.00188 -0.00099 0.32779 D6 -1.53456 -0.00108 -0.00495 0.00112 -0.00384 -1.53840 D7 0.31624 -0.00091 -0.00289 0.00173 -0.00115 0.31509 D8 3.02141 -0.00133 -0.01348 -0.00702 -0.02054 3.00087 D9 -0.49251 -0.00824 -0.00191 -0.00550 -0.00739 -0.49990 D10 -0.31827 0.00089 0.00291 -0.00181 0.00108 -0.31718 D11 -1.60556 0.00084 0.00587 -0.02024 -0.01429 -1.61985 D12 2.55800 -0.00559 0.00399 -0.00517 -0.00122 2.55679 Item Value Threshold Converged? Maximum Force 0.009940 0.000450 NO RMS Force 0.003729 0.000300 NO Maximum Displacement 0.035884 0.001800 NO RMS Displacement 0.012086 0.001200 NO Predicted change in Energy=-2.557259D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.860375 -4.208977 -1.135267 2 13 0 -3.116359 -2.063025 -0.904464 3 13 0 -0.676103 0.726079 -0.892074 4 17 0 -1.801794 -0.856731 -2.489633 5 17 0 -1.538690 -1.156052 0.609978 6 35 0 0.777030 1.608099 -2.435968 7 35 0 -5.127315 -0.989442 -0.659854 8 17 0 -0.388266 1.979049 0.908402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.173455 0.000000 3 Al 5.402312 3.705956 0.000000 4 Cl 3.767288 2.386627 2.514888 0.000000 5 Cl 3.756739 2.367526 2.557857 3.125125 0.000000 6 Br 6.982902 5.566070 2.296337 3.567717 4.720262 7 Br 3.966162 2.292675 4.776006 3.797999 3.810310 8 Cl 6.969905 5.202628 2.212351 4.646111 3.352818 6 7 8 6 Br 0.000000 7 Br 6.690523 0.000000 8 Cl 3.560945 5.807749 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 17 0 -3.107096 -2.043819 1.218542 2 13 0 -1.977474 -0.460094 0.249173 3 13 0 1.649107 0.300035 0.184207 4 17 0 -0.010503 -1.313575 -0.798960 5 17 0 -0.388098 0.499937 1.717983 6 35 0 3.512245 -0.780832 -0.611789 7 35 0 -2.869620 1.168882 -1.095027 8 17 0 2.433751 2.180929 1.045060 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5700468 0.1875204 0.1743937 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1584.2955425980 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.36D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000688 -0.000817 -0.000943 Ang= -0.16 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33140630. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.09313367 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0036 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 17 -0.000449116 -0.000436006 -0.000320504 2 13 0.004946634 0.000669135 0.001004376 3 13 0.005329015 -0.009787810 0.007190409 4 17 -0.004084687 0.007903947 -0.003879966 5 17 0.000673733 0.001617961 0.002996219 6 35 0.001714242 -0.000934785 -0.005817166 7 35 -0.000373802 0.000403148 0.000075384 8 17 -0.007756019 0.000564411 -0.001248752 ------------------------------------------------------------------- Cartesian Forces: Max 0.009787810 RMS 0.004126013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010415663 RMS 0.003868285 Search for a local minimum. Step number 14 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 9 10 11 12 13 14 DE= -3.93D-05 DEPred=-2.56D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-02 DXNew= 5.0454D+00 1.1573D-01 Trust test= 1.53D+00 RLast= 3.86D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00291 0.01356 0.03365 0.04832 0.09641 Eigenvalues --- 0.10533 0.11620 0.12200 0.12339 0.13737 Eigenvalues --- 0.14192 0.14465 0.15199 0.15337 0.17065 Eigenvalues --- 0.18723 0.22835 16.21738 RFO step: Lambda=-3.98163238D-05 EMin= 2.91234538D-03 Quartic linear search produced a step of 0.86826. Iteration 1 RMS(Cart)= 0.01208141 RMS(Int)= 0.00013767 Iteration 2 RMS(Cart)= 0.00012539 RMS(Int)= 0.00007851 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10724 0.00041 0.00094 0.00044 0.00139 4.10862 R2 4.51007 0.00002 -0.00039 -0.00039 -0.00074 4.50933 R3 4.47398 -0.00028 -0.00257 -0.00155 -0.00409 4.46988 R4 4.33253 0.00052 -0.00007 -0.00028 -0.00035 4.33218 R5 4.75245 -0.00293 0.00482 -0.00069 0.00410 4.75655 R6 4.83365 -0.00184 0.01544 0.00046 0.01587 4.84952 R7 4.33945 0.00464 -0.00112 0.00063 -0.00049 4.33896 R8 4.18074 -0.00171 -0.00395 0.00049 -0.00346 4.17727 A1 1.94297 -0.00031 -0.00020 -0.00190 -0.00212 1.94085 A2 1.94731 0.00053 -0.00134 -0.00169 -0.00306 1.94426 A3 2.18582 -0.00021 -0.00340 0.00013 -0.00327 2.18255 A4 1.43457 0.00507 0.00235 0.00001 0.00241 1.43698 A5 1.89368 -0.00164 0.00172 0.00168 0.00338 1.89706 A6 1.91438 -0.00159 0.00322 0.00177 0.00498 1.91936 A7 1.32737 0.00528 -0.00174 -0.00029 -0.00196 1.32542 A8 1.66886 -0.00488 0.00178 0.00230 0.00433 1.67318 A9 2.76976 -0.00701 -0.00086 -0.00150 -0.00244 2.76732 A10 2.66999 -0.00038 -0.01559 -0.00157 -0.01724 2.65275 A11 1.55350 -0.00814 0.00245 0.00129 0.00367 1.55717 A12 1.82068 0.01042 0.00056 -0.00162 -0.00125 1.81944 A13 1.71402 -0.00483 0.00102 -0.00072 0.00022 1.71425 A14 1.70215 -0.00498 -0.00116 -0.00072 -0.00196 1.70018 D1 -2.25709 -0.00150 0.00059 -0.00095 -0.00038 -2.25747 D2 -0.33417 0.00092 0.00001 -0.00276 -0.00278 -0.33695 D3 1.55463 0.00085 0.00406 -0.00095 0.00312 1.55775 D4 2.24602 0.00058 -0.00019 0.00059 0.00041 2.24643 D5 0.32779 -0.00097 -0.00086 0.00262 0.00180 0.32958 D6 -1.53840 -0.00096 -0.00333 0.00090 -0.00245 -1.54085 D7 0.31509 -0.00096 -0.00099 0.00247 0.00150 0.31659 D8 3.00087 -0.00109 -0.01783 0.00004 -0.01788 2.98299 D9 -0.49990 -0.00843 -0.00642 -0.00560 -0.01199 -0.51189 D10 -0.31718 0.00093 0.00094 -0.00258 -0.00166 -0.31885 D11 -1.61985 0.00096 -0.01241 -0.00858 -0.02078 -1.64063 D12 2.55679 -0.00597 -0.00106 -0.00571 -0.00685 2.54994 Item Value Threshold Converged? Maximum Force 0.010416 0.000450 NO RMS Force 0.003868 0.000300 NO Maximum Displacement 0.037369 0.001800 NO RMS Displacement 0.012114 0.001200 NO Predicted change in Energy=-2.905593D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.857163 -4.205917 -1.142030 2 13 0 -3.117394 -2.060625 -0.903080 3 13 0 -0.679668 0.733018 -0.895386 4 17 0 -1.811015 -0.850591 -2.491575 5 17 0 -1.535071 -1.162429 0.608352 6 35 0 0.796805 1.595661 -2.427656 7 35 0 -5.133366 -0.999179 -0.648699 8 17 0 -0.395000 1.989063 0.901195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.174189 0.000000 3 Al 5.403277 3.707696 0.000000 4 Cl 3.764825 2.386236 2.517058 0.000000 5 Cl 3.751611 2.365360 2.566254 3.127768 0.000000 6 Br 6.975860 5.568996 2.296078 3.576166 4.718267 7 Br 3.963287 2.292493 4.785059 3.802143 3.815044 8 Cl 6.972431 5.202577 2.210518 4.645387 3.364137 6 7 8 6 Br 0.000000 7 Br 6.713034 0.000000 8 Cl 3.557586 5.812390 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 17 0 -3.094016 -2.060778 1.205007 2 13 0 -1.974662 -0.462419 0.246159 3 13 0 1.651502 0.307248 0.171607 4 17 0 -0.011211 -1.302259 -0.818572 5 17 0 -0.386309 0.484078 1.721356 6 35 0 3.519900 -0.778437 -0.604506 7 35 0 -2.885902 1.172717 -1.077281 8 17 0 2.433370 2.185866 1.035243 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5713650 0.1872158 0.1737463 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1583.4016941997 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.36D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002550 -0.000644 -0.000992 Ang= -0.32 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33140587. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.09318270 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0036 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 17 -0.000485266 -0.000334721 -0.000349694 2 13 0.004933894 0.000184419 0.001024527 3 13 0.005444509 -0.010647205 0.006999021 4 17 -0.003991039 0.008441938 -0.003641716 5 17 0.000869681 0.002247778 0.002801473 6 35 0.001657244 -0.001057515 -0.005987673 7 35 -0.000305083 0.000539588 0.000075245 8 17 -0.008123941 0.000625718 -0.000921184 ------------------------------------------------------------------- Cartesian Forces: Max 0.010647205 RMS 0.004278571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011082156 RMS 0.004059102 Search for a local minimum. Step number 15 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 9 10 11 12 13 14 15 DE= -4.90D-05 DEPred=-2.91D-05 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 4.11D-02 DXNew= 5.0454D+00 1.2316D-01 Trust test= 1.69D+00 RLast= 4.11D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00288 0.01145 0.03269 0.04451 0.09418 Eigenvalues --- 0.10570 0.11653 0.12240 0.12356 0.13721 Eigenvalues --- 0.14145 0.14448 0.14582 0.15476 0.17101 Eigenvalues --- 0.19540 0.24380 10.97288 RFO step: Lambda=-6.78260555D-05 EMin= 2.87833918D-03 Quartic linear search produced a step of 1.70799. Iteration 1 RMS(Cart)= 0.02403477 RMS(Int)= 0.00048618 Iteration 2 RMS(Cart)= 0.00048167 RMS(Int)= 0.00025103 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00025103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10862 0.00031 0.00237 0.00043 0.00280 4.11142 R2 4.50933 0.00011 -0.00126 0.00006 -0.00107 4.50826 R3 4.46988 -0.00017 -0.00699 -0.00144 -0.00833 4.46155 R4 4.33218 0.00053 -0.00059 -0.00050 -0.00109 4.33109 R5 4.75655 -0.00344 0.00700 -0.00215 0.00475 4.76130 R6 4.84952 -0.00243 0.02710 0.00010 0.02709 4.87660 R7 4.33896 0.00466 -0.00084 -0.00086 -0.00169 4.33727 R8 4.17727 -0.00144 -0.00592 -0.00027 -0.00619 4.17108 A1 1.94085 -0.00023 -0.00363 -0.00251 -0.00619 1.93465 A2 1.94426 0.00073 -0.00522 -0.00196 -0.00726 1.93700 A3 2.18255 -0.00007 -0.00558 0.00087 -0.00469 2.17786 A4 1.43698 0.00507 0.00412 -0.00018 0.00413 1.44111 A5 1.89706 -0.00190 0.00577 0.00147 0.00718 1.90424 A6 1.91936 -0.00183 0.00851 0.00190 0.01038 1.92973 A7 1.32542 0.00547 -0.00335 -0.00007 -0.00317 1.32224 A8 1.67318 -0.00498 0.00739 0.00263 0.01088 1.68406 A9 2.76732 -0.00763 -0.00416 -0.00252 -0.00694 2.76038 A10 2.65275 -0.00022 -0.02944 -0.00267 -0.03238 2.62038 A11 1.55717 -0.00863 0.00626 0.00023 0.00638 1.56354 A12 1.81944 0.01108 -0.00213 -0.00072 -0.00341 1.81603 A13 1.71425 -0.00490 0.00038 -0.00010 0.00002 1.71426 A14 1.70018 -0.00502 -0.00335 -0.00031 -0.00391 1.69627 D1 -2.25747 -0.00158 -0.00066 0.00107 0.00033 -2.25714 D2 -0.33695 0.00105 -0.00475 -0.00110 -0.00595 -0.34290 D3 1.55775 0.00074 0.00533 0.00081 0.00617 1.56392 D4 2.24643 0.00054 0.00070 -0.00185 -0.00108 2.24535 D5 0.32958 -0.00108 0.00307 0.00090 0.00404 0.33363 D6 -1.54085 -0.00082 -0.00418 -0.00055 -0.00480 -1.54565 D7 0.31659 -0.00105 0.00256 0.00091 0.00354 0.32013 D8 2.98299 -0.00099 -0.03054 -0.00282 -0.03359 2.94940 D9 -0.51189 -0.00860 -0.02047 -0.00645 -0.02681 -0.53871 D10 -0.31885 0.00102 -0.00284 -0.00102 -0.00394 -0.32279 D11 -1.64063 0.00112 -0.03550 -0.00877 -0.04358 -1.68421 D12 2.54994 -0.00639 -0.01170 -0.00471 -0.01667 2.53326 Item Value Threshold Converged? Maximum Force 0.011082 0.000450 NO RMS Force 0.004059 0.000300 NO Maximum Displacement 0.073637 0.001800 NO RMS Displacement 0.024174 0.001200 NO Predicted change in Energy=-6.200960D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.849459 -4.198415 -1.155395 2 13 0 -3.120208 -2.054879 -0.899489 3 13 0 -0.686003 0.743888 -0.903460 4 17 0 -1.829042 -0.839518 -2.495484 5 17 0 -1.526338 -1.174947 0.603638 6 35 0 0.835772 1.571825 -2.408977 7 35 0 -5.144812 -1.016310 -0.625211 8 17 0 -0.411783 2.007356 0.885499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.175670 0.000000 3 Al 5.400960 3.709241 0.000000 4 Cl 3.757563 2.385668 2.519574 0.000000 5 Cl 3.739814 2.360952 2.580588 3.131885 0.000000 6 Br 6.960464 5.575062 2.295182 3.594898 4.711706 7 Br 3.959234 2.291915 4.801739 3.810971 3.824733 8 Cl 6.972740 5.198413 2.207243 4.641590 3.383597 6 7 8 6 Br 0.000000 7 Br 6.756304 0.000000 8 Cl 3.549599 5.816043 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 17 0 -3.065884 -2.096981 1.173585 2 13 0 -1.969319 -0.466857 0.238822 3 13 0 1.654680 0.318534 0.147944 4 17 0 -0.013199 -1.279109 -0.859018 5 17 0 -0.381599 0.447326 1.727950 6 35 0 3.535368 -0.770373 -0.590402 7 35 0 -2.916945 1.182413 -1.039766 8 17 0 2.428065 2.193871 1.017948 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5741240 0.1867371 0.1725738 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1581.9792691094 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.36D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006026 -0.001206 -0.002109 Ang= -0.74 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33140522. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.09328065 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0036 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 17 -0.000626266 -0.000142129 -0.000393668 2 13 0.004992198 -0.000863468 0.001022442 3 13 0.005590633 -0.012080917 0.006749484 4 17 -0.003803833 0.009510914 -0.003299175 5 17 0.001209776 0.003315749 0.002573001 6 35 0.001641127 -0.001330507 -0.006426018 7 35 -0.000195672 0.000799825 0.000074002 8 17 -0.008807964 0.000790533 -0.000300068 ------------------------------------------------------------------- Cartesian Forces: Max 0.012080917 RMS 0.004608257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012408018 RMS 0.004450870 Search for a local minimum. Step number 16 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 9 10 11 12 13 14 15 16 DE= -9.80D-05 DEPred=-6.20D-05 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 8.14D-02 DXNew= 5.0454D+00 2.4419D-01 Trust test= 1.58D+00 RLast= 8.14D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00286 0.00981 0.03099 0.04222 0.09277 Eigenvalues --- 0.10631 0.11700 0.12195 0.12426 0.13627 Eigenvalues --- 0.13956 0.14325 0.14506 0.15601 0.17113 Eigenvalues --- 0.19891 0.26655 8.66854 RFO step: Lambda=-1.04632815D-04 EMin= 2.85702698D-03 Quartic linear search produced a step of 0.99836. Iteration 1 RMS(Cart)= 0.02788758 RMS(Int)= 0.00059232 Iteration 2 RMS(Cart)= 0.00054537 RMS(Int)= 0.00036516 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00036516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11142 0.00011 0.00280 0.00071 0.00351 4.11493 R2 4.50826 0.00035 -0.00107 0.00028 -0.00060 4.50766 R3 4.46155 0.00012 -0.00832 -0.00176 -0.00993 4.45162 R4 4.33109 0.00054 -0.00109 -0.00068 -0.00177 4.32932 R5 4.76130 -0.00434 0.00475 -0.00277 0.00182 4.76313 R6 4.87660 -0.00337 0.02704 0.00022 0.02709 4.90370 R7 4.33727 0.00482 -0.00169 0.00035 -0.00134 4.33593 R8 4.17108 -0.00089 -0.00618 0.00034 -0.00584 4.16525 A1 1.93465 0.00000 -0.00618 -0.00386 -0.01014 1.92451 A2 1.93700 0.00119 -0.00725 -0.00297 -0.01033 1.92667 A3 2.17786 0.00012 -0.00468 0.00116 -0.00350 2.17436 A4 1.44111 0.00509 0.00413 -0.00020 0.00422 1.44533 A5 1.90424 -0.00243 0.00717 0.00246 0.00951 1.91375 A6 1.92973 -0.00231 0.01036 0.00287 0.01316 1.94289 A7 1.32224 0.00583 -0.00317 -0.00003 -0.00283 1.31942 A8 1.68406 -0.00525 0.01086 0.00193 0.01401 1.69807 A9 2.76038 -0.00879 -0.00693 -0.00262 -0.00995 2.75043 A10 2.62038 -0.00004 -0.03233 -0.00084 -0.03355 2.58683 A11 1.56354 -0.00946 0.00637 0.00089 0.00727 1.57081 A12 1.81603 0.01241 -0.00340 -0.00051 -0.00469 1.81134 A13 1.71426 -0.00503 0.00002 0.00045 0.00007 1.71433 A14 1.69627 -0.00513 -0.00391 0.00017 -0.00411 1.69216 D1 -2.25714 -0.00179 0.00033 0.00374 0.00394 -2.25321 D2 -0.34290 0.00130 -0.00594 0.00049 -0.00557 -0.34847 D3 1.56392 0.00054 0.00616 0.00342 0.00967 1.57358 D4 2.24535 0.00052 -0.00108 -0.00491 -0.00588 2.23947 D5 0.33363 -0.00131 0.00404 -0.00071 0.00341 0.33704 D6 -1.54565 -0.00055 -0.00479 -0.00322 -0.00815 -1.55380 D7 0.32013 -0.00124 0.00353 -0.00061 0.00299 0.32312 D8 2.94940 -0.00090 -0.03353 -0.00209 -0.03588 2.91352 D9 -0.53871 -0.00897 -0.02677 -0.01027 -0.03683 -0.57553 D10 -0.32279 0.00121 -0.00393 0.00048 -0.00355 -0.32633 D11 -1.68421 0.00153 -0.04351 -0.00405 -0.04653 -1.73074 D12 2.53326 -0.00721 -0.01664 -0.00389 -0.02095 2.51231 Item Value Threshold Converged? Maximum Force 0.012408 0.000450 NO RMS Force 0.004451 0.000300 NO Maximum Displacement 0.082981 0.001800 NO RMS Displacement 0.028035 0.001200 NO Predicted change in Energy=-8.209905D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.836867 -4.187236 -1.171476 2 13 0 -3.125244 -2.046747 -0.894402 3 13 0 -0.690904 0.752665 -0.913204 4 17 0 -1.850049 -0.826670 -2.499143 5 17 0 -1.517258 -1.188337 0.597851 6 35 0 0.879684 1.544372 -2.386658 7 35 0 -5.159932 -1.036425 -0.597973 8 17 0 -0.431302 2.027378 0.866124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.177527 0.000000 3 Al 5.392076 3.709862 0.000000 4 Cl 3.745653 2.385352 2.520540 0.000000 5 Cl 3.723612 2.355697 2.594925 3.135749 0.000000 6 Br 6.938354 5.582330 2.294475 3.617449 4.703224 7 Br 3.956406 2.290977 4.824151 3.822796 3.836946 8 Cl 6.968499 5.191846 2.204153 4.635025 3.404715 6 7 8 6 Br 0.000000 7 Br 6.807119 0.000000 8 Cl 3.540137 5.821547 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 17 0 -3.027380 -2.139403 1.137898 2 13 0 -1.963302 -0.470494 0.230095 3 13 0 1.657746 0.329290 0.123188 4 17 0 -0.015489 -1.251261 -0.904071 5 17 0 -0.375585 0.405875 1.733571 6 35 0 3.553175 -0.759344 -0.574551 7 35 0 -2.954857 1.191148 -0.996421 8 17 0 2.420281 2.203760 0.996798 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5773534 0.1861933 0.1712778 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1580.4571797062 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.36D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.006802 -0.001488 -0.002711 Ang= -0.86 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33140435. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.09341599 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0036 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 17 -0.000884833 0.000074426 -0.000419789 2 13 0.005164269 -0.002199945 0.000921842 3 13 0.005687278 -0.013306085 0.006491244 4 17 -0.003576512 0.010702665 -0.002991912 5 17 0.001596100 0.004434973 0.002477926 6 35 0.001632282 -0.001729569 -0.006871159 7 35 -0.000089650 0.001095184 0.000075017 8 17 -0.009528934 0.000928351 0.000316829 ------------------------------------------------------------------- Cartesian Forces: Max 0.013306085 RMS 0.004980580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013912725 RMS 0.004904392 Search for a local minimum. Step number 17 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 9 10 11 12 13 14 15 16 17 DE= -1.35D-04 DEPred=-8.21D-05 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 9.18D-02 DXNew= 5.0454D+00 2.7549D-01 Trust test= 1.65D+00 RLast= 9.18D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00785 0.03070 0.04008 0.09182 Eigenvalues --- 0.10729 0.11733 0.12133 0.12492 0.13439 Eigenvalues --- 0.13812 0.14305 0.14488 0.15711 0.17115 Eigenvalues --- 0.19967 0.29639 6.58325 RFO step: Lambda=-1.80718781D-04 EMin= 2.73134592D-03 Quartic linear search produced a step of 1.45352. Iteration 1 RMS(Cart)= 0.04844103 RMS(Int)= 0.00151492 Iteration 2 RMS(Cart)= 0.00154064 RMS(Int)= 0.00080397 Iteration 3 RMS(Cart)= 0.00000327 RMS(Int)= 0.00080397 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11493 -0.00014 0.00510 0.00097 0.00607 4.12100 R2 4.50766 0.00066 -0.00087 0.00112 0.00072 4.50838 R3 4.45162 0.00054 -0.01443 -0.00235 -0.01645 4.43517 R4 4.32932 0.00057 -0.00257 -0.00082 -0.00339 4.32593 R5 4.76313 -0.00527 0.00265 -0.00462 -0.00232 4.76081 R6 4.90370 -0.00426 0.03938 0.00278 0.04177 4.94546 R7 4.33593 0.00493 -0.00194 -0.00054 -0.00248 4.33344 R8 4.16525 -0.00033 -0.00849 -0.00028 -0.00877 4.15648 A1 1.92451 0.00039 -0.01473 -0.00504 -0.01997 1.90454 A2 1.92667 0.00182 -0.01502 -0.00354 -0.01879 1.90787 A3 2.17436 0.00023 -0.00508 0.00142 -0.00358 2.17078 A4 1.44533 0.00513 0.00614 -0.00059 0.00626 1.45159 A5 1.91375 -0.00307 0.01382 0.00294 0.01637 1.93012 A6 1.94289 -0.00288 0.01913 0.00394 0.02282 1.96571 A7 1.31942 0.00625 -0.00411 -0.00046 -0.00372 1.31569 A8 1.69807 -0.00561 0.02037 0.00439 0.02734 1.72541 A9 2.75043 -0.01009 -0.01446 -0.00574 -0.02123 2.72920 A10 2.58683 0.00001 -0.04876 -0.00561 -0.05515 2.53168 A11 1.57081 -0.01028 0.01056 0.00148 0.01273 1.58354 A12 1.81134 0.01391 -0.00681 -0.00023 -0.00855 1.80279 A13 1.71433 -0.00516 0.00010 0.00074 -0.00005 1.71429 A14 1.69216 -0.00527 -0.00597 -0.00031 -0.00712 1.68504 D1 -2.25321 -0.00210 0.00572 0.00271 0.00815 -2.24506 D2 -0.34847 0.00162 -0.00810 -0.00124 -0.00953 -0.35800 D3 1.57358 0.00028 0.01405 0.00274 0.01707 1.59065 D4 2.23947 0.00060 -0.00855 -0.00496 -0.01327 2.22620 D5 0.33704 -0.00161 0.00496 0.00060 0.00567 0.34271 D6 -1.55380 -0.00022 -0.01185 -0.00233 -0.01458 -1.56839 D7 0.32312 -0.00148 0.00434 0.00079 0.00520 0.32832 D8 2.91352 -0.00097 -0.05216 -0.00625 -0.05875 2.85477 D9 -0.57553 -0.00932 -0.05353 -0.01579 -0.06864 -0.64417 D10 -0.32633 0.00145 -0.00516 -0.00101 -0.00630 -0.33263 D11 -1.73074 0.00202 -0.06763 -0.01187 -0.07720 -1.80794 D12 2.51231 -0.00814 -0.03045 -0.00948 -0.04093 2.47138 Item Value Threshold Converged? Maximum Force 0.013913 0.000450 NO RMS Force 0.004904 0.000300 NO Maximum Displacement 0.138697 0.001800 NO RMS Displacement 0.048864 0.001200 NO Predicted change in Energy=-1.676549D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.814534 -4.165797 -1.200737 2 13 0 -3.134673 -2.032053 -0.884088 3 13 0 -0.697136 0.763258 -0.931544 4 17 0 -1.885322 -0.805376 -2.504613 5 17 0 -1.499771 -1.211670 0.586437 6 35 0 0.953079 1.497390 -2.344492 7 35 0 -5.183863 -1.068187 -0.549219 8 17 0 -0.469653 2.061436 0.829377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.180738 0.000000 3 Al 5.371352 3.709124 0.000000 4 Cl 3.722359 2.385732 2.519314 0.000000 5 Cl 3.694518 2.346993 2.617027 3.141387 0.000000 6 Br 6.897447 5.594592 2.293160 3.658537 4.684637 7 Br 3.953907 2.289182 4.861181 3.843567 3.857828 8 Cl 6.956886 5.176383 2.199513 4.619331 3.439968 6 7 8 6 Br 0.000000 7 Br 6.889648 0.000000 8 Cl 3.523600 5.823989 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 17 0 -2.959230 -2.210164 1.071867 2 13 0 -1.953819 -0.475095 0.214953 3 13 0 1.661298 0.344133 0.083077 4 17 0 -0.020330 -1.202583 -0.978402 5 17 0 -0.363821 0.332674 1.740663 6 35 0 3.582683 -0.738811 -0.544692 7 35 0 -3.016595 1.204105 -0.921335 8 17 0 2.401600 2.222261 0.956259 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5830300 0.1854509 0.1692554 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1578.2840381889 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.36D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.011607 -0.002349 -0.004736 Ang= -1.46 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33140348. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.09367271 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0036 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 17 -0.001426254 0.000403847 -0.000426880 2 13 0.005593231 -0.004485313 0.000628006 3 13 0.005672340 -0.014943705 0.006169215 4 17 -0.003153080 0.012640249 -0.002569481 5 17 0.002231550 0.006157236 0.002499463 6 35 0.001736733 -0.002485515 -0.007634743 7 35 0.000035385 0.001561915 0.000079739 8 17 -0.010689905 0.001151286 0.001254681 ------------------------------------------------------------------- Cartesian Forces: Max 0.014943705 RMS 0.005628381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016438158 RMS 0.005687724 Search for a local minimum. Step number 18 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 9 10 11 12 13 14 15 16 17 18 DE= -2.57D-04 DEPred=-1.68D-04 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 5.0454D+00 4.7452D-01 Trust test= 1.53D+00 RLast= 1.58D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00264 0.00639 0.03039 0.03920 0.09077 Eigenvalues --- 0.10816 0.11772 0.12080 0.12553 0.13225 Eigenvalues --- 0.13750 0.14302 0.14481 0.15783 0.17104 Eigenvalues --- 0.19934 0.32641 5.49296 RFO step: Lambda=-2.96407479D-04 EMin= 2.63558538D-03 Quartic linear search produced a step of 0.98819. Iteration 1 RMS(Cart)= 0.05927823 RMS(Int)= 0.00205859 Iteration 2 RMS(Cart)= 0.00205480 RMS(Int)= 0.00115225 Iteration 3 RMS(Cart)= 0.00000461 RMS(Int)= 0.00115224 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12100 -0.00054 0.00600 0.00189 0.00789 4.12888 R2 4.50838 0.00123 0.00071 0.00125 0.00268 4.51106 R3 4.43517 0.00134 -0.01625 -0.00389 -0.01966 4.41551 R4 4.32593 0.00064 -0.00335 -0.00113 -0.00448 4.32145 R5 4.76081 -0.00673 -0.00229 -0.00699 -0.00978 4.75103 R6 4.94546 -0.00554 0.04127 0.00365 0.04433 4.98980 R7 4.33344 0.00516 -0.00246 0.00085 -0.00161 4.33184 R8 4.15648 0.00058 -0.00867 -0.00062 -0.00928 4.14719 A1 1.90454 0.00117 -0.01973 -0.00866 -0.02866 1.87588 A2 1.90787 0.00300 -0.01857 -0.00612 -0.02500 1.88287 A3 2.17078 0.00025 -0.00354 0.00184 -0.00153 2.16926 A4 1.45159 0.00526 0.00618 -0.00043 0.00681 1.45840 A5 1.93012 -0.00414 0.01618 0.00540 0.02084 1.95097 A6 1.96571 -0.00383 0.02255 0.00673 0.02876 1.99448 A7 1.31569 0.00698 -0.00368 -0.00035 -0.00278 1.31291 A8 1.72541 -0.00630 0.02701 0.00391 0.03422 1.75964 A9 2.72920 -0.01222 -0.02098 -0.00790 -0.03053 2.69867 A10 2.53168 -0.00009 -0.05450 -0.00460 -0.06006 2.47162 A11 1.58354 -0.01139 0.01258 0.00268 0.01735 1.60089 A12 1.80279 0.01644 -0.00845 0.00116 -0.00914 1.79365 A13 1.71429 -0.00538 -0.00005 0.00205 0.00074 1.71503 A14 1.68504 -0.00554 -0.00703 0.00055 -0.00766 1.67739 D1 -2.24506 -0.00268 0.00805 0.00881 0.01645 -2.22861 D2 -0.35800 0.00219 -0.00941 0.00229 -0.00726 -0.36526 D3 1.59065 -0.00012 0.01687 0.00944 0.02688 1.61753 D4 2.22620 0.00080 -0.01311 -0.01230 -0.02504 2.20116 D5 0.34271 -0.00214 0.00560 -0.00306 0.00260 0.34531 D6 -1.56839 0.00032 -0.01441 -0.00887 -0.02403 -1.59242 D7 0.32832 -0.00191 0.00514 -0.00262 0.00251 0.33083 D8 2.85477 -0.00124 -0.05806 -0.00827 -0.06657 2.78819 D9 -0.64417 -0.00981 -0.06783 -0.02477 -0.09122 -0.73539 D10 -0.33263 0.00190 -0.00622 0.00234 -0.00397 -0.33660 D11 -1.80794 0.00294 -0.07629 -0.00600 -0.07916 -1.88710 D12 2.47138 -0.00974 -0.04045 -0.00931 -0.05115 2.42023 Item Value Threshold Converged? Maximum Force 0.016438 0.000450 NO RMS Force 0.005688 0.000300 NO Maximum Displacement 0.157849 0.001800 NO RMS Displacement 0.059781 0.001200 NO Predicted change in Energy=-2.618487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.781378 -4.134271 -1.239919 2 13 0 -3.148281 -2.012466 -0.869567 3 13 0 -0.699357 0.769704 -0.952642 4 17 0 -1.928079 -0.777161 -2.507741 5 17 0 -1.482235 -1.237559 0.573848 6 35 0 1.036610 1.437249 -2.292599 7 35 0 -5.214788 -1.109220 -0.491140 8 17 0 -0.514363 2.102725 0.780882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.184911 0.000000 3 Al 5.335383 3.707371 0.000000 4 Cl 3.688588 2.387150 2.514137 0.000000 5 Cl 3.656292 2.336587 2.640487 3.147529 0.000000 6 Br 6.835715 5.607036 2.292309 3.706653 4.660010 7 Br 3.953870 2.286812 4.912479 3.870323 3.883636 8 Cl 6.937083 5.157160 2.194601 4.594277 3.483839 6 7 8 6 Br 0.000000 7 Br 6.986396 0.000000 8 Cl 3.506374 5.833406 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 17 0 -2.865525 -2.289296 0.996220 2 13 0 -1.942560 -0.476388 0.199139 3 13 0 1.665677 0.360152 0.039694 4 17 0 -0.025658 -1.141137 -1.058668 5 17 0 -0.349079 0.255882 1.743237 6 35 0 3.614805 -0.715864 -0.505991 7 35 0 -3.093500 1.207795 -0.834483 8 17 0 2.378724 2.250638 0.896374 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5899448 0.1846067 0.1670220 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1575.9580605589 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.37D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 -0.011758 -0.002903 -0.006085 Ang= -1.55 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33140303. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.09406407 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0036 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 17 -0.002242118 0.000728945 -0.000358546 2 13 0.006225314 -0.007288898 -0.000001942 3 13 0.005443059 -0.016238690 0.005701495 4 17 -0.002575395 0.014727672 -0.002141930 5 17 0.003068469 0.008101608 0.002786430 6 35 0.001875735 -0.003484510 -0.008284785 7 35 0.000109758 0.002084371 0.000100762 8 17 -0.011904824 0.001369501 0.002198517 ------------------------------------------------------------------- Cartesian Forces: Max 0.016238690 RMS 0.006362120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019172261 RMS 0.006576259 Search for a local minimum. Step number 19 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 12 13 14 15 16 17 18 19 DE= -3.91D-04 DEPred=-2.62D-04 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 5.0454D+00 5.6493D-01 Trust test= 1.49D+00 RLast= 1.88D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00536 0.03091 0.03863 0.09012 Eigenvalues --- 0.10900 0.11796 0.12032 0.12516 0.13062 Eigenvalues --- 0.13725 0.14296 0.14482 0.15839 0.17084 Eigenvalues --- 0.19795 0.34946 4.18017 RFO step: Lambda=-5.41676014D-04 EMin= 2.33259251D-03 Quartic linear search produced a step of 1.15065. Iteration 1 RMS(Cart)= 0.09445789 RMS(Int)= 0.00469471 Iteration 2 RMS(Cart)= 0.00507261 RMS(Int)= 0.00225210 Iteration 3 RMS(Cart)= 0.00002388 RMS(Int)= 0.00225206 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00225206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12888 -0.00102 0.00907 0.00309 0.01216 4.14105 R2 4.51106 0.00195 0.00308 0.00375 0.00827 4.51933 R3 4.41551 0.00249 -0.02263 -0.00638 -0.02814 4.38737 R4 4.32145 0.00074 -0.00515 -0.00150 -0.00665 4.31479 R5 4.75103 -0.00823 -0.01126 -0.01201 -0.02423 4.72680 R6 4.98980 -0.00685 0.05101 0.01495 0.06482 5.05462 R7 4.33184 0.00525 -0.00185 -0.00128 -0.00313 4.32871 R8 4.14719 0.00156 -0.01068 -0.00303 -0.01371 4.13349 A1 1.87588 0.00232 -0.03298 -0.01319 -0.04659 1.82930 A2 1.88287 0.00459 -0.02877 -0.00880 -0.03803 1.84484 A3 2.16926 0.00003 -0.00176 0.00149 0.00008 2.16934 A4 1.45840 0.00543 0.00784 -0.00072 0.00918 1.46758 A5 1.95097 -0.00539 0.02398 0.00764 0.02985 1.98082 A6 1.99448 -0.00497 0.03309 0.01169 0.04348 2.03796 A7 1.31291 0.00783 -0.00320 -0.00169 -0.00255 1.31036 A8 1.75964 -0.00706 0.03938 0.01247 0.05703 1.81666 A9 2.69867 -0.01460 -0.03512 -0.01958 -0.05799 2.64069 A10 2.47162 -0.00042 -0.06911 -0.02411 -0.09450 2.37712 A11 1.60089 -0.01228 0.01996 0.00668 0.03323 1.63412 A12 1.79365 0.01917 -0.01051 0.00334 -0.00981 1.78383 A13 1.71503 -0.00562 0.00085 0.00238 0.00088 1.71590 A14 1.67739 -0.00586 -0.00881 -0.00205 -0.01296 1.66443 D1 -2.22861 -0.00343 0.01893 0.00479 0.02299 -2.20562 D2 -0.36526 0.00293 -0.00835 -0.00435 -0.01271 -0.37797 D3 1.61753 -0.00061 0.03093 0.00837 0.04056 1.65809 D4 2.20116 0.00116 -0.02881 -0.01198 -0.04014 2.16102 D5 0.34531 -0.00282 0.00299 0.00190 0.00477 0.35008 D6 -1.59242 0.00097 -0.02765 -0.00679 -0.03612 -1.62853 D7 0.33083 -0.00247 0.00289 0.00251 0.00519 0.33602 D8 2.78819 -0.00178 -0.07660 -0.02467 -0.10146 2.68673 D9 -0.73539 -0.01003 -0.10497 -0.04027 -0.14141 -0.87681 D10 -0.33660 0.00249 -0.00457 -0.00315 -0.00772 -0.34432 D11 -1.88710 0.00399 -0.09109 -0.02839 -0.11417 -2.00127 D12 2.42023 -0.01152 -0.05886 -0.02952 -0.09049 2.32974 Item Value Threshold Converged? Maximum Force 0.019172 0.000450 NO RMS Force 0.006576 0.000300 NO Maximum Displacement 0.227738 0.001800 NO RMS Displacement 0.095726 0.001200 NO Predicted change in Energy=-5.385114D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.735249 -4.080344 -1.308554 2 13 0 -3.166840 -1.982860 -0.843475 3 13 0 -0.699997 0.774034 -0.985497 4 17 0 -1.990534 -0.732861 -2.508769 5 17 0 -1.448851 -1.282406 0.552284 6 35 0 1.157124 1.338585 -2.201838 7 35 0 -5.252053 -1.166901 -0.396802 8 17 0 -0.595472 2.171753 0.693771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.191349 0.000000 3 Al 5.273671 3.702155 0.000000 4 Cl 3.633285 2.391526 2.501314 0.000000 5 Cl 3.598054 2.321694 2.674790 3.156812 0.000000 6 Br 6.731517 5.619057 2.290654 3.780588 4.609326 7 Br 3.956481 2.283291 4.983473 3.909770 3.921536 8 Cl 6.904830 5.122096 2.187347 4.543043 3.560828 6 7 8 6 Br 0.000000 7 Br 7.114293 0.000000 8 Cl 3.485730 5.832642 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 17 0 -2.723100 -2.397647 0.863131 2 13 0 -1.925937 -0.474995 0.177601 3 13 0 1.670090 0.381772 -0.023610 4 17 0 -0.035012 -1.043340 -1.171763 5 17 0 -0.323216 0.134692 1.742794 6 35 0 3.655683 -0.683548 -0.435446 7 35 0 -3.198029 1.205863 -0.699846 8 17 0 2.334746 2.302229 0.785445 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6003327 0.1839186 0.1642199 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1573.4764387635 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.37D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 -0.017104 -0.003791 -0.009026 Ang= -2.26 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33140240. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.09480399 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0036 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 17 -0.003616816 0.001010734 -0.000136400 2 13 0.007253761 -0.011246454 -0.001371380 3 13 0.004760104 -0.017672894 0.005029331 4 17 -0.001597217 0.017527460 -0.001552260 5 17 0.004367677 0.010942041 0.003484129 6 35 0.002318225 -0.005024094 -0.008995049 7 35 0.000067910 0.002744987 0.000194144 8 17 -0.013553644 0.001718219 0.003347485 ------------------------------------------------------------------- Cartesian Forces: Max 0.017672894 RMS 0.007459517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022768116 RMS 0.007825093 Search for a local minimum. Step number 20 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 18 19 20 DE= -7.40D-04 DEPred=-5.39D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.94D-01 DXNew= 5.0454D+00 8.8140D-01 Trust test= 1.37D+00 RLast= 2.94D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00469 0.03121 0.03844 0.09010 Eigenvalues --- 0.10922 0.11799 0.12012 0.12260 0.13089 Eigenvalues --- 0.13727 0.14293 0.14489 0.15889 0.17055 Eigenvalues --- 0.19684 0.38366 3.65848 RFO step: Lambda=-8.57533340D-04 EMin= 2.27715100D-03 Quartic linear search produced a step of 0.82924. Iteration 1 RMS(Cart)= 0.11191056 RMS(Int)= 0.00600767 Iteration 2 RMS(Cart)= 0.00650995 RMS(Int)= 0.00297105 Iteration 3 RMS(Cart)= 0.00003896 RMS(Int)= 0.00297094 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00297094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14105 -0.00165 0.01009 0.00532 0.01541 4.15646 R2 4.51933 0.00314 0.00686 0.00478 0.01350 4.53283 R3 4.38737 0.00437 -0.02334 -0.00832 -0.03069 4.35668 R4 4.31479 0.00096 -0.00552 -0.00138 -0.00690 4.30789 R5 4.72680 -0.01022 -0.02009 -0.01893 -0.04019 4.68661 R6 5.05462 -0.00866 0.05375 0.01396 0.06631 5.12093 R7 4.32871 0.00542 -0.00259 0.00278 0.00019 4.32890 R8 4.13349 0.00302 -0.01137 -0.00505 -0.01642 4.11707 A1 1.82930 0.00422 -0.03863 -0.02102 -0.06012 1.76918 A2 1.84484 0.00715 -0.03154 -0.01376 -0.04565 1.79919 A3 2.16934 -0.00067 0.00007 0.00280 0.00339 2.17273 A4 1.46758 0.00575 0.00761 -0.00078 0.00926 1.47683 A5 1.98082 -0.00705 0.02476 0.01195 0.03395 2.01477 A6 2.03796 -0.00661 0.03606 0.01668 0.05062 2.08858 A7 1.31036 0.00916 -0.00212 -0.00075 -0.00015 1.31021 A8 1.81666 -0.00806 0.04729 0.00572 0.05797 1.87463 A9 2.64069 -0.01779 -0.04809 -0.02384 -0.07601 2.56468 A10 2.37712 -0.00117 -0.07836 -0.01924 -0.09848 2.27864 A11 1.63412 -0.01287 0.02756 0.00981 0.04857 1.68270 A12 1.78383 0.02277 -0.00814 0.01164 0.00148 1.78532 A13 1.71590 -0.00603 0.00073 0.00712 0.00512 1.72102 A14 1.66443 -0.00634 -0.01075 0.00170 -0.01140 1.65303 D1 -2.20562 -0.00451 0.01907 0.02298 0.04128 -2.16434 D2 -0.37797 0.00415 -0.01054 0.00934 -0.00091 -0.37888 D3 1.65809 -0.00131 0.03364 0.02849 0.06402 1.72211 D4 2.16102 0.00176 -0.03329 -0.03292 -0.06540 2.09562 D5 0.35008 -0.00388 0.00396 -0.01138 -0.00760 0.34249 D6 -1.62853 0.00185 -0.02995 -0.02618 -0.05853 -1.68707 D7 0.33602 -0.00335 0.00431 -0.00980 -0.00582 0.33020 D8 2.68673 -0.00273 -0.08414 -0.03057 -0.11494 2.57179 D9 -0.87681 -0.00981 -0.11727 -0.05386 -0.16462 -1.04142 D10 -0.34432 0.00344 -0.00640 0.00932 0.00306 -0.34126 D11 -2.00127 0.00558 -0.09467 -0.00165 -0.09111 -2.09238 D12 2.32974 -0.01377 -0.07503 -0.02130 -0.09750 2.23224 Item Value Threshold Converged? Maximum Force 0.022768 0.000450 NO RMS Force 0.007825 0.000300 NO Maximum Displacement 0.254564 0.001800 NO RMS Displacement 0.113240 0.001200 NO Predicted change in Energy=-8.454573D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.666936 -4.001026 -1.400742 2 13 0 -3.190134 -1.948200 -0.809144 3 13 0 -0.691988 0.772615 -1.012408 4 17 0 -2.061797 -0.668253 -2.495027 5 17 0 -1.424433 -1.326748 0.536670 6 35 0 1.275740 1.203876 -2.103107 7 35 0 -5.299072 -1.250113 -0.297469 8 17 0 -0.673253 2.256851 0.582347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.199504 0.000000 3 Al 5.180625 3.699309 0.000000 4 Cl 3.559639 2.398669 2.480048 0.000000 5 Cl 3.528334 2.305455 2.709879 3.167182 0.000000 6 Br 6.567268 5.617291 2.290756 3.846768 4.545703 7 Br 3.963948 2.279640 5.082105 3.955727 3.964151 8 Cl 6.860644 5.094447 2.178658 4.467048 3.661767 6 7 8 6 Br 0.000000 7 Br 7.246416 0.000000 8 Cl 3.481234 5.871207 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 17 0 -2.529382 -2.499898 0.715792 2 13 0 -1.906033 -0.464548 0.162071 3 13 0 1.679143 0.413688 -0.083090 4 17 0 -0.040559 -0.916366 -1.276498 5 17 0 -0.294948 0.033786 1.734074 6 35 0 3.684366 -0.661073 -0.350547 7 35 0 -3.324107 1.168992 -0.557214 8 17 0 2.296684 2.375656 0.635154 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6116958 0.1831911 0.1616321 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1571.2452743870 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.38D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 -0.014145 -0.004398 -0.010879 Ang= -2.11 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33140162. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.09587210 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0036 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 17 -0.005461082 0.000902535 0.000317424 2 13 0.008464248 -0.015271940 -0.003710853 3 13 0.004013301 -0.018523174 0.003613054 4 17 -0.000519288 0.019928059 -0.001082024 5 17 0.005991150 0.013989913 0.004810734 6 35 0.002326564 -0.006604792 -0.008638833 7 35 -0.000142470 0.003290202 0.000397448 8 17 -0.014672422 0.002289196 0.004293050 ------------------------------------------------------------------- Cartesian Forces: Max 0.019928059 RMS 0.008535700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025049025 RMS 0.008869085 Search for a local minimum. Step number 21 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 20 21 DE= -1.07D-03 DEPred=-8.45D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 5.0454D+00 9.9625D-01 Trust test= 1.26D+00 RLast= 3.32D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00269 0.00481 0.03057 0.03967 0.09246 Eigenvalues --- 0.10758 0.11688 0.11950 0.12032 0.13281 Eigenvalues --- 0.13817 0.14290 0.14486 0.16017 0.17019 Eigenvalues --- 0.19601 0.38302 2.08000 RFO step: Lambda=-1.83898665D-03 EMin= 2.69392546D-03 Quartic linear search produced a step of 0.69458. Iteration 1 RMS(Cart)= 0.12206313 RMS(Int)= 0.00690966 Iteration 2 RMS(Cart)= 0.00754521 RMS(Int)= 0.00334503 Iteration 3 RMS(Cart)= 0.00004990 RMS(Int)= 0.00334486 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00334486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15646 -0.00223 0.01070 0.00721 0.01792 4.17438 R2 4.53283 0.00461 0.00938 0.01458 0.02587 4.55870 R3 4.35668 0.00678 -0.02132 0.00047 -0.02005 4.33663 R4 4.30789 0.00123 -0.00479 0.00029 -0.00450 4.30340 R5 4.68661 -0.01164 -0.02791 -0.03613 -0.06517 4.62144 R6 5.12093 -0.01038 0.04606 0.00051 0.04521 5.16614 R7 4.32890 0.00487 0.00013 -0.00179 -0.00166 4.32724 R8 4.11707 0.00458 -0.01141 -0.00249 -0.01389 4.10318 A1 1.76918 0.00687 -0.04176 -0.02046 -0.06258 1.70660 A2 1.79919 0.01037 -0.03171 -0.00821 -0.04004 1.75915 A3 2.17273 -0.00210 0.00235 0.00492 0.00770 2.18043 A4 1.47683 0.00602 0.00643 -0.00380 0.00499 1.48183 A5 2.01477 -0.00854 0.02358 0.00772 0.02839 2.04316 A6 2.08858 -0.00837 0.03516 0.01284 0.04567 2.13426 A7 1.31021 0.01052 -0.00010 0.00461 0.00716 1.31737 A8 1.87463 -0.00836 0.04026 0.02197 0.06619 1.94082 A9 2.56468 -0.02017 -0.05280 -0.04350 -0.10060 2.46408 A10 2.27864 -0.00219 -0.06840 -0.03118 -0.09998 2.17866 A11 1.68270 -0.01281 0.03374 0.01780 0.06550 1.74819 A12 1.78532 0.02505 0.00103 0.00973 0.00977 1.79509 A13 1.72102 -0.00645 0.00356 0.00307 0.00397 1.72500 A14 1.65303 -0.00671 -0.00792 -0.00261 -0.01264 1.64039 D1 -2.16434 -0.00571 0.02867 0.00904 0.03723 -2.12710 D2 -0.37888 0.00563 -0.00063 0.00102 0.00106 -0.37782 D3 1.72211 -0.00221 0.04447 0.01483 0.06115 1.78326 D4 2.09562 0.00278 -0.04543 -0.02538 -0.07016 2.02546 D5 0.34249 -0.00505 -0.00528 -0.00394 -0.00949 0.33300 D6 -1.68707 0.00282 -0.04066 -0.01295 -0.05591 -1.74298 D7 0.33020 -0.00438 -0.00404 -0.00142 -0.00593 0.32427 D8 2.57179 -0.00394 -0.07983 -0.03536 -0.11538 2.45641 D9 -1.04142 -0.00855 -0.11434 -0.06846 -0.17400 -1.21542 D10 -0.34126 0.00458 0.00213 0.00061 0.00309 -0.33817 D11 -2.09238 0.00674 -0.06329 -0.03579 -0.09507 -2.18745 D12 2.23224 -0.01482 -0.06772 -0.05197 -0.11883 2.11342 Item Value Threshold Converged? Maximum Force 0.025049 0.000450 NO RMS Force 0.008869 0.000300 NO Maximum Displacement 0.272883 0.001800 NO RMS Displacement 0.123878 0.001200 NO Predicted change in Energy=-1.463627D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.611119 -3.910958 -1.512527 2 13 0 -3.207474 -1.918402 -0.768416 3 13 0 -0.681037 0.757197 -1.034477 4 17 0 -2.124776 -0.596384 -2.471212 5 17 0 -1.386756 -1.378195 0.519794 6 35 0 1.381302 1.059889 -1.982466 7 35 0 -5.327766 -1.324410 -0.187519 8 17 0 -0.774246 2.350264 0.437943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.208986 0.000000 3 Al 5.073994 3.689513 0.000000 4 Cl 3.484538 2.412360 2.445562 0.000000 5 Cl 3.470487 2.294847 2.733806 3.178367 0.000000 6 Br 6.392933 5.603660 2.289879 3.908286 4.457320 7 Br 3.978197 2.277259 5.161640 4.000553 4.004341 8 Cl 6.810385 5.059389 2.171307 4.355440 3.779322 6 7 8 6 Br 0.000000 7 Br 7.342909 0.000000 8 Cl 3.488529 5.884640 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 17 0 -2.341846 -2.586268 0.517050 2 13 0 -1.887714 -0.455914 0.149656 3 13 0 1.681092 0.437585 -0.129248 4 17 0 -0.042688 -0.772956 -1.371805 5 17 0 -0.259411 -0.085995 1.723858 6 35 0 3.698696 -0.638642 -0.249885 7 35 0 -3.426689 1.128687 -0.403968 8 17 0 2.241936 2.450318 0.461459 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6217397 0.1834468 0.1600750 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1570.8194781009 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.38D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999801 -0.016738 -0.003322 -0.010373 Ang= -2.29 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33139960. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.09790016 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0036 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 17 -0.007393758 0.000708677 0.001195693 2 13 0.009788510 -0.018251218 -0.006702912 3 13 0.003395991 -0.017994238 0.002777454 4 17 0.000075698 0.021048852 -0.000918551 5 17 0.007037891 0.016292592 0.006119935 6 35 0.002449425 -0.007964604 -0.007814437 7 35 -0.000179141 0.003454072 0.000628252 8 17 -0.015174617 0.002705867 0.004714566 ------------------------------------------------------------------- Cartesian Forces: Max 0.021048852 RMS 0.009292701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025948676 RMS 0.009551507 Search for a local minimum. Step number 22 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 21 22 DE= -2.03D-03 DEPred=-1.46D-03 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 5.0454D+00 1.0630D+00 Trust test= 1.39D+00 RLast= 3.54D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00396 0.00504 0.02843 0.03661 0.09475 Eigenvalues --- 0.10095 0.11462 0.11823 0.12008 0.13437 Eigenvalues --- 0.14012 0.14284 0.14478 0.16042 0.16978 Eigenvalues --- 0.19477 0.32890 1.07136 RFO step: Lambda=-5.39610197D-03 EMin= 3.95695423D-03 Quartic linear search produced a step of 0.88437. Iteration 1 RMS(Cart)= 0.13517200 RMS(Int)= 0.01199564 Iteration 2 RMS(Cart)= 0.01395652 RMS(Int)= 0.00510617 Iteration 3 RMS(Cart)= 0.00022703 RMS(Int)= 0.00510365 Iteration 4 RMS(Cart)= 0.00000211 RMS(Int)= 0.00510365 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00510365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17438 -0.00304 0.01585 0.00452 0.02037 4.19474 R2 4.55870 0.00584 0.02288 0.03131 0.05655 4.61525 R3 4.33663 0.00855 -0.01773 0.02229 0.00508 4.34172 R4 4.30340 0.00123 -0.00398 0.00366 -0.00032 4.30307 R5 4.62144 -0.01173 -0.05763 -0.07177 -0.13062 4.49082 R6 5.16614 -0.01162 0.03999 -0.06138 -0.02289 5.14326 R7 4.32724 0.00439 -0.00146 0.00250 0.00104 4.32828 R8 4.10318 0.00583 -0.01228 0.00347 -0.00882 4.09436 A1 1.70660 0.00983 -0.05535 -0.01614 -0.07184 1.63476 A2 1.75915 0.01334 -0.03541 0.00644 -0.02961 1.72954 A3 2.18043 -0.00398 0.00681 0.02405 0.03066 2.21109 A4 1.48183 0.00629 0.00441 -0.02985 -0.02231 1.45951 A5 2.04316 -0.00939 0.02511 -0.00430 0.01812 2.06128 A6 2.13426 -0.00993 0.04039 -0.00106 0.03674 2.17099 A7 1.31737 0.01157 0.00633 0.00499 0.01477 1.33214 A8 1.94082 -0.00816 0.05854 -0.02105 0.03950 1.98032 A9 2.46408 -0.02120 -0.08896 -0.06615 -0.16250 2.30158 A10 2.17866 -0.00345 -0.08842 0.02098 -0.06817 2.11049 A11 1.74819 -0.01229 0.05792 0.02569 0.10414 1.85234 A12 1.79509 0.02595 0.00864 0.04962 0.05440 1.84949 A13 1.72500 -0.00693 0.00351 0.01342 0.01368 1.73867 A14 1.64039 -0.00683 -0.01118 0.01313 -0.00033 1.64005 D1 -2.12710 -0.00658 0.03293 0.00058 0.03301 -2.09410 D2 -0.37782 0.00703 0.00093 0.00449 0.00735 -0.37048 D3 1.78326 -0.00307 0.05408 -0.01431 0.04145 1.82471 D4 2.02546 0.00426 -0.06205 -0.02788 -0.08964 1.93582 D5 0.33300 -0.00602 -0.00839 -0.00558 -0.01524 0.31776 D6 -1.74298 0.00356 -0.04945 0.01995 -0.03122 -1.77420 D7 0.32427 -0.00535 -0.00525 0.00059 -0.00633 0.31793 D8 2.45641 -0.00513 -0.10204 0.02591 -0.07733 2.37908 D9 -1.21542 -0.00619 -0.15388 -0.06704 -0.20414 -1.41956 D10 -0.33817 0.00563 0.00273 -0.00081 0.00354 -0.33462 D11 -2.18745 0.00783 -0.08408 0.02311 -0.05634 -2.24379 D12 2.11342 -0.01431 -0.10509 -0.07420 -0.17660 1.93682 Item Value Threshold Converged? Maximum Force 0.025949 0.000450 NO RMS Force 0.009552 0.000300 NO Maximum Displacement 0.362917 0.001800 NO RMS Displacement 0.141494 0.001200 NO Predicted change in Energy=-4.174057D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.568196 -3.803205 -1.664797 2 13 0 -3.222683 -1.905887 -0.716548 3 13 0 -0.647966 0.708709 -1.010665 4 17 0 -2.141620 -0.507845 -2.402233 5 17 0 -1.335243 -1.442270 0.508731 6 35 0 1.458989 0.905757 -1.887007 7 35 0 -5.339024 -1.366333 -0.072256 8 17 0 -0.936130 2.450074 0.245896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.219763 0.000000 3 Al 4.946974 3.681274 0.000000 4 Cl 3.403700 2.442284 2.376440 0.000000 5 Cl 3.437792 2.297537 2.721695 3.161820 0.000000 6 Br 6.200155 5.585102 2.290429 3.902321 4.365836 7 Br 4.018958 2.277088 5.214636 4.048356 4.046427 8 Cl 6.739280 5.012885 2.166641 4.149106 3.921570 6 7 8 6 Br 0.000000 7 Br 7.393828 0.000000 8 Cl 3.559605 5.835379 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 17 0 -2.139853 -2.670297 0.242393 2 13 0 -1.879123 -0.467973 0.146796 3 13 0 1.674483 0.461398 -0.098017 4 17 0 -0.000138 -0.600550 -1.407742 5 17 0 -0.225694 -0.229188 1.724081 6 35 0 3.695863 -0.614127 -0.155743 7 35 0 -3.501079 1.077551 -0.260321 8 17 0 2.121146 2.550954 0.260568 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6245260 0.1856558 0.1599372 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1572.9727743577 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.38D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999719 -0.020250 -0.001177 -0.012241 Ang= -2.72 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33140207. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.10312562 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0036 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 17 -0.009585111 0.000413686 0.003276086 2 13 0.012204533 -0.018089467 -0.011285620 3 13 0.003736720 -0.013859374 0.002096050 4 17 -0.003100716 0.018692630 -0.003637239 5 17 0.007202650 0.016495517 0.008824097 6 35 0.001928722 -0.007985946 -0.004401485 7 35 0.000546064 0.002747929 0.000838165 8 17 -0.012932862 0.001585026 0.004289945 ------------------------------------------------------------------- Cartesian Forces: Max 0.018692630 RMS 0.009070235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021734477 RMS 0.009331473 Search for a local minimum. Step number 23 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 22 23 DE= -5.23D-03 DEPred=-4.17D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.14D-01 DXNew= 5.0454D+00 1.2422D+00 Trust test= 1.25D+00 RLast= 4.14D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00527 0.00591 0.02486 0.05310 0.08290 Eigenvalues --- 0.10520 0.11370 0.11707 0.12025 0.13403 Eigenvalues --- 0.14093 0.14273 0.14516 0.16016 0.17013 Eigenvalues --- 0.19147 0.23808 0.76651 RFO step: Lambda=-8.32940704D-03 EMin= 5.27069063D-03 Quartic linear search produced a step of 0.65829. Iteration 1 RMS(Cart)= 0.16094002 RMS(Int)= 0.01160818 Iteration 2 RMS(Cart)= 0.01155510 RMS(Int)= 0.00466830 Iteration 3 RMS(Cart)= 0.00007711 RMS(Int)= 0.00466808 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00466808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19474 -0.00458 0.01341 -0.01650 -0.00309 4.19165 R2 4.61525 0.00609 0.03723 0.04616 0.08505 4.70030 R3 4.34172 0.00897 0.00335 0.05545 0.05838 4.40010 R4 4.30307 0.00038 -0.00021 -0.00041 -0.00062 4.30245 R5 4.49082 -0.00647 -0.08599 -0.04778 -0.13431 4.35651 R6 5.14326 -0.01154 -0.01507 -0.12120 -0.13699 5.00626 R7 4.32828 0.00277 0.00068 -0.03141 -0.03073 4.29756 R8 4.09436 0.00548 -0.00580 0.02179 0.01599 4.11035 A1 1.63476 0.01402 -0.04729 0.05195 0.00525 1.64001 A2 1.72954 0.01544 -0.01949 0.04749 0.02799 1.75753 A3 2.21109 -0.00662 0.02018 0.01542 0.03533 2.24642 A4 1.45951 0.00844 -0.01469 -0.01529 -0.02877 1.43074 A5 2.06128 -0.00956 0.01193 -0.03931 -0.03003 2.03125 A6 2.17099 -0.01202 0.02418 -0.05278 -0.03132 2.13967 A7 1.33214 0.01319 0.00972 0.03341 0.04575 1.37789 A8 1.98032 -0.00542 0.02600 0.06035 0.08975 2.07007 A9 2.30158 -0.01825 -0.10697 -0.08120 -0.19347 2.10811 A10 2.11049 -0.00530 -0.04487 -0.03400 -0.08195 2.02854 A11 1.85234 -0.01287 0.06856 -0.00128 0.08511 1.93745 A12 1.84949 0.02173 0.03581 0.00961 0.04256 1.89205 A13 1.73867 -0.00940 0.00900 -0.02304 -0.01598 1.72270 A14 1.64005 -0.00776 -0.00022 -0.00337 -0.00463 1.63543 D1 -2.09410 -0.00638 0.02173 -0.04807 -0.02604 -2.12014 D2 -0.37048 0.00812 0.00484 -0.00631 0.00025 -0.37022 D3 1.82471 -0.00331 0.02729 -0.08610 -0.05687 1.76784 D4 1.93582 0.00770 -0.05901 0.05637 -0.00339 1.93243 D5 0.31776 -0.00627 -0.01003 0.01081 -0.00058 0.31718 D6 -1.77420 0.00265 -0.02055 0.08459 0.06221 -1.71199 D7 0.31793 -0.00621 -0.00417 0.01407 0.00869 0.32663 D8 2.37908 -0.00698 -0.05091 -0.01358 -0.06319 2.31589 D9 -1.41956 -0.00208 -0.13438 -0.02099 -0.13855 -1.55810 D10 -0.33462 0.00645 0.00233 -0.01518 -0.01176 -0.34639 D11 -2.24379 0.00528 -0.03709 -0.10554 -0.13747 -2.38126 D12 1.93682 -0.00935 -0.11625 -0.09404 -0.20762 1.72919 Item Value Threshold Converged? Maximum Force 0.021734 0.000450 NO RMS Force 0.009331 0.000300 NO Maximum Displacement 0.492613 0.001800 NO RMS Displacement 0.164995 0.001200 NO Predicted change in Energy=-6.356209D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.654136 -3.785294 -1.781016 2 13 0 -3.194502 -1.924195 -0.701941 3 13 0 -0.635311 0.643797 -1.006319 4 17 0 -2.133858 -0.433971 -2.387436 5 17 0 -1.212463 -1.497364 0.443021 6 35 0 1.524964 0.843266 -1.688425 7 35 0 -5.229758 -1.274320 0.084846 8 17 0 -1.196809 2.467081 0.038392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.218127 0.000000 3 Al 4.928758 3.638225 0.000000 4 Cl 3.445258 2.487292 2.305365 0.000000 5 Cl 3.501340 2.328433 2.649200 3.160895 0.000000 6 Br 6.236747 5.559258 2.274169 3.937884 4.185107 7 Br 4.052193 2.276761 5.096936 4.050057 4.039393 8 Cl 6.672799 4.880797 2.175101 3.895998 3.985072 6 7 8 6 Br 0.000000 7 Br 7.297598 0.000000 8 Cl 3.609255 5.501356 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 17 0 -2.158027 -2.728765 -0.049569 2 13 0 -1.870409 -0.536296 0.124926 3 13 0 1.632704 0.420986 -0.095290 4 17 0 0.027896 -0.483455 -1.481395 5 17 0 -0.135166 -0.449974 1.675113 6 35 0 3.686745 -0.552724 -0.027107 7 35 0 -3.415601 1.123228 -0.080016 8 17 0 1.888835 2.575807 0.053735 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6169171 0.1925169 0.1634598 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1582.4199496861 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.38D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999669 -0.025274 -0.000715 -0.004816 Ang= -2.95 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33140500. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.11131443 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0036 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 17 -0.008789488 0.002181763 0.005138144 2 13 0.014266368 -0.013738093 -0.012803493 3 13 0.002210649 -0.005202717 0.008175726 4 17 -0.008453506 0.009979039 -0.007415184 5 17 0.003607554 0.013248731 0.007497634 6 35 0.005776545 -0.007296869 -0.004287878 7 35 0.001103586 0.001718021 0.000662973 8 17 -0.009721707 -0.000889876 0.003032079 ------------------------------------------------------------------- Cartesian Forces: Max 0.014266368 RMS 0.007768252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018049800 RMS 0.008030179 Search for a local minimum. Step number 24 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 23 24 DE= -8.19D-03 DEPred=-6.36D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.59D-01 DXNew= 5.0454D+00 1.3756D+00 Trust test= 1.29D+00 RLast= 4.59D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00495 0.01122 0.02554 0.04574 0.07028 Eigenvalues --- 0.10718 0.11209 0.11743 0.12546 0.12778 Eigenvalues --- 0.13990 0.14385 0.14622 0.15763 0.17104 Eigenvalues --- 0.17449 0.20085 0.60019 RFO step: Lambda=-8.44087954D-03 EMin= 4.94594684D-03 Quartic linear search produced a step of 0.74964. Iteration 1 RMS(Cart)= 0.13769380 RMS(Int)= 0.01137230 Iteration 2 RMS(Cart)= 0.01048428 RMS(Int)= 0.00354951 Iteration 3 RMS(Cart)= 0.00003367 RMS(Int)= 0.00354945 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00354945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19165 -0.00647 -0.00232 -0.05879 -0.06111 4.13054 R2 4.70030 0.00312 0.06376 0.01328 0.07807 4.77838 R3 4.40010 0.00453 0.04377 0.04900 0.09274 4.49284 R4 4.30245 -0.00027 -0.00046 -0.00269 -0.00315 4.29930 R5 4.35651 0.00300 -0.10069 0.08017 -0.02083 4.33568 R6 5.00626 -0.00995 -0.10270 -0.13664 -0.24006 4.76621 R7 4.29756 0.00613 -0.02303 -0.00270 -0.02573 4.27182 R8 4.11035 0.00322 0.01198 0.02532 0.03731 4.14765 A1 1.64001 0.01262 0.00393 0.08963 0.09454 1.73455 A2 1.75753 0.01279 0.02098 0.06434 0.08597 1.84350 A3 2.24642 -0.00614 0.02648 0.01328 0.04081 2.28722 A4 1.43074 0.00970 -0.02157 -0.03006 -0.05264 1.37810 A5 2.03125 -0.00810 -0.02251 -0.05482 -0.08594 1.94531 A6 2.13967 -0.01105 -0.02348 -0.07380 -0.10348 2.03619 A7 1.37789 0.01213 0.03429 -0.00375 0.02961 1.40750 A8 2.07007 -0.00495 0.06728 -0.05425 0.01563 2.08570 A9 2.10811 -0.01267 -0.14503 0.00753 -0.13750 1.97061 A10 2.02854 -0.00629 -0.06143 0.01324 -0.05048 1.97806 A11 1.93745 -0.01175 0.06380 -0.06535 0.00762 1.94507 A12 1.89205 0.01805 0.03190 0.07269 0.10467 1.99672 A13 1.72270 -0.01098 -0.01198 0.00184 -0.01002 1.71268 A14 1.63543 -0.00723 -0.00347 0.04577 0.04269 1.67812 D1 -2.12014 -0.00493 -0.01952 -0.01990 -0.03952 -2.15966 D2 -0.37022 0.00679 0.00019 0.03207 0.02980 -0.34042 D3 1.76784 -0.00203 -0.04263 -0.07418 -0.10997 1.65788 D4 1.93243 0.00857 -0.00254 0.06671 0.06376 1.99619 D5 0.31718 -0.00446 -0.00043 -0.01124 -0.00996 0.30722 D6 -1.71199 0.00075 0.04663 0.08542 0.12365 -1.58834 D7 0.32663 -0.00524 0.00652 -0.01616 -0.00820 0.31843 D8 2.31589 -0.00636 -0.04737 -0.00455 -0.04979 2.26611 D9 -1.55810 0.00145 -0.10386 0.06211 -0.03335 -1.59145 D10 -0.34639 0.00528 -0.00882 0.01925 0.00846 -0.33793 D11 -2.38126 0.00548 -0.10305 0.08107 -0.01956 -2.40082 D12 1.72919 -0.00415 -0.15564 0.02679 -0.12900 1.60019 Item Value Threshold Converged? Maximum Force 0.018050 0.000450 NO RMS Force 0.008030 0.000300 NO Maximum Displacement 0.459444 0.001800 NO RMS Displacement 0.140504 0.001200 NO Predicted change in Energy=-7.452744D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.784540 -3.866687 -1.793999 2 13 0 -3.154402 -1.983907 -0.747089 3 13 0 -0.619304 0.627338 -0.977880 4 17 0 -2.110421 -0.380837 -2.400607 5 17 0 -1.116538 -1.454074 0.356967 6 35 0 1.551272 0.805295 -1.583705 7 35 0 -5.058004 -1.125514 0.155969 8 17 0 -1.439936 2.417386 -0.008535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.185790 0.000000 3 Al 5.054755 3.646723 0.000000 4 Cl 3.601882 2.528607 2.294341 0.000000 5 Cl 3.637250 2.377510 2.522168 3.121515 0.000000 6 Br 6.377374 5.533801 2.260552 3.934747 3.998520 7 Br 4.060177 2.275093 4.905115 3.972263 3.960241 8 Cl 6.669738 4.780820 2.194844 3.741873 3.902099 6 7 8 6 Br 0.000000 7 Br 7.101902 0.000000 8 Cl 3.745307 5.066519 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 17 0 -2.325629 -2.764184 -0.126970 2 13 0 -1.878174 -0.636860 0.100964 3 13 0 1.611431 0.405718 -0.084169 4 17 0 0.044774 -0.443082 -1.529549 5 17 0 -0.027911 -0.527628 1.589974 6 35 0 3.654587 -0.554526 0.032202 7 35 0 -3.229295 1.191587 0.015507 8 17 0 1.637145 2.600053 -0.044523 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6000196 0.2023471 0.1686265 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1595.0638555305 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.38D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.008394 -0.002221 0.002769 Ang= -1.04 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33141249. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.11992490 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0036 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 17 -0.004803691 0.000363819 0.003163486 2 13 0.015587374 -0.000125348 -0.009555331 3 13 -0.005368059 0.001279927 0.011287722 4 17 -0.011684384 0.002265116 -0.010888742 5 17 0.000593591 0.004493412 0.009139680 6 35 0.008237127 -0.004055138 -0.003892058 7 35 0.000254390 0.000325570 0.000693065 8 17 -0.002816347 -0.004547357 0.000052178 ------------------------------------------------------------------- Cartesian Forces: Max 0.015587374 RMS 0.006513999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014384088 RMS 0.006525945 Search for a local minimum. Step number 25 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 24 25 DE= -8.61D-03 DEPred=-7.45D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.56D-01 DXNew= 5.0454D+00 1.3672D+00 Trust test= 1.16D+00 RLast= 4.56D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00483 0.01260 0.02638 0.04823 0.06577 Eigenvalues --- 0.10198 0.10920 0.11321 0.11655 0.13088 Eigenvalues --- 0.13785 0.14342 0.14631 0.16141 0.16919 Eigenvalues --- 0.18208 0.20182 0.48774 RFO step: Lambda=-4.70737013D-03 EMin= 4.83060537D-03 Quartic linear search produced a step of 0.47741. Iteration 1 RMS(Cart)= 0.09970500 RMS(Int)= 0.00407796 Iteration 2 RMS(Cart)= 0.00411980 RMS(Int)= 0.00170726 Iteration 3 RMS(Cart)= 0.00000491 RMS(Int)= 0.00170726 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00170726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13054 -0.00264 -0.02917 -0.01408 -0.04325 4.08729 R2 4.77838 -0.00160 0.03727 -0.01592 0.02205 4.80042 R3 4.49284 -0.00037 0.04428 -0.00156 0.04262 4.53547 R4 4.29930 0.00018 -0.00150 -0.00290 -0.00441 4.29489 R5 4.33568 0.00806 -0.00995 0.06111 0.05125 4.38693 R6 4.76621 -0.00442 -0.11461 -0.03704 -0.15235 4.61385 R7 4.27182 0.00863 -0.01229 0.01750 0.00522 4.27704 R8 4.14765 -0.00263 0.01781 0.00087 0.01868 4.16634 A1 1.73455 0.00664 0.04513 0.02904 0.07409 1.80863 A2 1.84350 0.00619 0.04104 0.01090 0.05013 1.89363 A3 2.28722 -0.00420 0.01948 -0.01782 0.00229 2.28952 A4 1.37810 0.01389 -0.02513 0.04795 0.02169 1.39979 A5 1.94531 -0.00524 -0.04103 -0.00846 -0.05367 1.89164 A6 2.03619 -0.00744 -0.04940 -0.02192 -0.07318 1.96301 A7 1.40750 0.01346 0.01414 0.04292 0.05616 1.46367 A8 2.08570 -0.00472 0.00746 0.05054 0.06062 2.14632 A9 1.97061 -0.00615 -0.06564 -0.00715 -0.07291 1.89770 A10 1.97806 -0.00557 -0.02410 -0.07105 -0.09656 1.88150 A11 1.94507 -0.00811 0.00364 -0.01859 -0.01289 1.93218 A12 1.99672 0.00989 0.04997 0.00203 0.05099 2.04772 A13 1.71268 -0.01438 -0.00478 -0.04426 -0.04862 1.66406 A14 1.67812 -0.01119 0.02038 -0.02279 -0.00312 1.67500 D1 -2.15966 -0.00322 -0.01887 0.03013 0.00896 -2.15070 D2 -0.34042 0.00375 0.01423 0.04249 0.05412 -0.28630 D3 1.65788 0.00070 -0.05250 0.03567 -0.01435 1.64352 D4 1.99619 0.00735 0.03044 0.01125 0.04234 2.03853 D5 0.30722 -0.00220 -0.00475 -0.02989 -0.03507 0.27215 D6 -1.58834 -0.00306 0.05903 -0.04348 0.01122 -1.57713 D7 0.31843 -0.00305 -0.00391 -0.03634 -0.03970 0.27873 D8 2.26611 -0.00236 -0.02377 -0.09236 -0.11527 2.15083 D9 -1.59145 0.00036 -0.01592 -0.03307 -0.04650 -1.63795 D10 -0.33793 0.00304 0.00404 0.03843 0.04211 -0.29582 D11 -2.40082 0.00303 -0.00934 -0.03073 -0.03672 -2.43754 D12 1.60019 0.00145 -0.06159 0.04657 -0.01567 1.58452 Item Value Threshold Converged? Maximum Force 0.014384 0.000450 NO RMS Force 0.006526 0.000300 NO Maximum Displacement 0.250887 0.001800 NO RMS Displacement 0.099719 0.001200 NO Predicted change in Energy=-3.633749D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.821581 -3.895668 -1.778325 2 13 0 -3.105859 -1.992086 -0.791559 3 13 0 -0.643361 0.621707 -1.003028 4 17 0 -2.191061 -0.310068 -2.460976 5 17 0 -1.060111 -1.393171 0.311404 6 35 0 1.573449 0.709487 -1.450941 7 35 0 -4.931927 -1.084944 0.212435 8 17 0 -1.551422 2.383742 -0.037889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.162901 0.000000 3 Al 5.074683 3.597295 0.000000 4 Cl 3.704065 2.540274 2.321463 0.000000 5 Cl 3.705703 2.400065 2.441546 3.184062 0.000000 6 Br 6.374239 5.443272 2.263312 4.028796 3.802982 7 Br 4.039413 2.272760 4.773029 3.906393 3.885326 8 Cl 6.638780 4.704483 2.204730 3.679279 3.824717 6 7 8 6 Br 0.000000 7 Br 6.950304 0.000000 8 Cl 3.816368 4.849975 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 17 0 -2.378285 -2.767877 -0.147827 2 13 0 -1.839243 -0.684411 0.068381 3 13 0 1.581566 0.405753 -0.155548 4 17 0 -0.010165 -0.356586 -1.663668 5 17 0 0.070889 -0.538187 1.514177 6 35 0 3.602879 -0.578647 0.104893 7 35 0 -3.117563 1.193915 0.125166 8 17 0 1.515428 2.609013 -0.109677 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5900800 0.2096579 0.1739742 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1605.7141893725 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.37D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.006722 -0.004154 0.001307 Ang= -0.92 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33141681. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.12416859 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0036 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 17 -0.002263082 -0.002913211 0.000361001 2 13 0.013380626 0.007245568 -0.006201803 3 13 -0.007111845 0.005386019 0.010474887 4 17 -0.007098848 -0.001507024 -0.005512759 5 17 -0.003083262 -0.001310584 0.006942037 6 35 0.007040525 -0.001834184 -0.005067762 7 35 -0.001201542 0.000166802 0.000946062 8 17 0.000337428 -0.005233385 -0.001941662 ------------------------------------------------------------------- Cartesian Forces: Max 0.013380626 RMS 0.005506726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009691070 RMS 0.004465284 Search for a local minimum. Step number 26 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 25 26 DE= -4.24D-03 DEPred=-3.63D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-01 DXNew= 5.0454D+00 9.5099D-01 Trust test= 1.17D+00 RLast= 3.17D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00457 0.01448 0.03284 0.04334 0.06917 Eigenvalues --- 0.09999 0.10934 0.11311 0.11432 0.13015 Eigenvalues --- 0.13880 0.14325 0.14642 0.16398 0.17098 Eigenvalues --- 0.18300 0.20094 0.32946 RFO step: Lambda=-3.68475414D-03 EMin= 4.56981830D-03 Quartic linear search produced a step of 0.27542. Iteration 1 RMS(Cart)= 0.08841917 RMS(Int)= 0.00340275 Iteration 2 RMS(Cart)= 0.00373698 RMS(Int)= 0.00085815 Iteration 3 RMS(Cart)= 0.00000490 RMS(Int)= 0.00085815 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08729 0.00210 -0.01191 -0.00604 -0.01796 4.06934 R2 4.80042 -0.00426 0.00607 -0.04601 -0.03964 4.76078 R3 4.53547 -0.00280 0.01174 0.01024 0.02222 4.55768 R4 4.29489 0.00145 -0.00121 0.00855 0.00734 4.30223 R5 4.38693 0.00491 0.01412 0.07556 0.08960 4.47653 R6 4.61385 0.00099 -0.04196 -0.06619 -0.10865 4.50521 R7 4.27704 0.00783 0.00144 0.03264 0.03408 4.31112 R8 4.16634 -0.00517 0.00515 0.00573 0.01087 4.17721 A1 1.80863 0.00317 0.02041 0.05598 0.07573 1.88436 A2 1.89363 0.00240 0.01381 0.02736 0.03866 1.93229 A3 2.28952 -0.00312 0.00063 -0.01794 -0.01771 2.27181 A4 1.39979 0.00969 0.00597 0.00891 0.01468 1.41447 A5 1.89164 -0.00236 -0.01478 -0.01569 -0.03145 1.86019 A6 1.96301 -0.00343 -0.02016 -0.03678 -0.05682 1.90619 A7 1.46367 0.00781 0.01547 0.00119 0.01638 1.48005 A8 2.14632 -0.00666 0.01670 -0.11705 -0.09965 2.04667 A9 1.89770 -0.00298 -0.02008 0.05519 0.03558 1.93328 A10 1.88150 -0.00017 -0.02659 0.08530 0.06058 1.94209 A11 1.93218 -0.00339 -0.00355 -0.05656 -0.05999 1.87219 A12 2.04772 0.00585 0.01404 0.02628 0.04011 2.08782 A13 1.66406 -0.00857 -0.01339 -0.00962 -0.02316 1.64090 A14 1.67500 -0.00812 -0.00086 0.01005 0.00854 1.68355 D1 -2.15070 -0.00249 0.00247 -0.00123 -0.00087 -2.15158 D2 -0.28630 0.00160 0.01491 0.02287 0.03683 -0.24947 D3 1.64352 0.00093 -0.00395 -0.01243 -0.01673 1.62679 D4 2.03853 0.00480 0.01166 0.04675 0.05890 2.09743 D5 0.27215 -0.00127 -0.00966 -0.01233 -0.02331 0.24884 D6 -1.57713 -0.00261 0.00309 -0.00097 0.00146 -1.57567 D7 0.27873 -0.00155 -0.01093 -0.01708 -0.02838 0.25035 D8 2.15083 0.00269 -0.03175 0.07523 0.04175 2.19258 D9 -1.63795 -0.00046 -0.01281 0.04182 0.02925 -1.60871 D10 -0.29582 0.00175 0.01160 0.02120 0.03301 -0.26281 D11 -2.43754 0.00634 -0.01011 0.13742 0.12795 -2.30959 D12 1.58452 0.00136 -0.00432 0.08019 0.07527 1.65979 Item Value Threshold Converged? Maximum Force 0.009691 0.000450 NO RMS Force 0.004465 0.000300 NO Maximum Displacement 0.270914 0.001800 NO RMS Displacement 0.089086 0.001200 NO Predicted change in Energy=-2.217694D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.827680 -3.958434 -1.700610 2 13 0 -3.079629 -1.996119 -0.850334 3 13 0 -0.645107 0.622540 -0.951267 4 17 0 -2.177650 -0.314744 -2.495412 5 17 0 -1.097098 -1.324692 0.347850 6 35 0 1.547101 0.709827 -1.576679 7 35 0 -4.902703 -1.040148 0.122099 8 17 0 -1.549107 2.340771 0.105472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.153400 0.000000 3 Al 5.129372 3.576934 0.000000 4 Cl 3.785595 2.519299 2.368876 0.000000 5 Cl 3.758683 2.411822 2.384054 3.204953 0.000000 6 Br 6.398963 5.408913 2.281345 3.970842 3.851605 7 Br 4.018007 2.276643 4.695079 3.847530 3.822899 8 Cl 6.676577 4.697305 2.210483 3.769805 3.701173 6 7 8 6 Br 0.000000 7 Br 6.895522 0.000000 8 Cl 3.882797 4.762090 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 17 0 -2.435835 -2.774082 0.006013 2 13 0 -1.817731 -0.711845 0.053507 3 13 0 1.569449 0.428928 -0.088301 4 17 0 0.005254 -0.407380 -1.658478 5 17 0 0.053570 -0.416392 1.546098 6 35 0 3.590410 -0.622278 0.035057 7 35 0 -3.061357 1.194893 0.024408 8 17 0 1.477648 2.635290 0.010546 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5844000 0.2125450 0.1753502 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1607.9639925430 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.37D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.010741 0.000582 0.002583 Ang= 1.27 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33141792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.12682091 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0036 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 17 -0.000547041 -0.004133631 -0.000972772 2 13 0.009742387 0.011393139 -0.004092708 3 13 -0.005343276 0.008111702 0.005404359 4 17 -0.004141707 -0.001539621 -0.001110878 5 17 -0.001325450 -0.006099997 0.007125764 6 35 0.001511980 -0.001700482 -0.002768632 7 35 -0.001607969 -0.000320989 0.000756067 8 17 0.001711077 -0.005710122 -0.004341200 ------------------------------------------------------------------- Cartesian Forces: Max 0.011393139 RMS 0.004849149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008496058 RMS 0.003676941 Search for a local minimum. Step number 27 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 25 26 27 DE= -2.65D-03 DEPred=-2.22D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 5.0454D+00 8.9328D-01 Trust test= 1.20D+00 RLast= 2.98D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00430 0.02277 0.02856 0.04059 0.06727 Eigenvalues --- 0.09091 0.10980 0.11357 0.11668 0.12966 Eigenvalues --- 0.14134 0.14498 0.15611 0.16445 0.17217 Eigenvalues --- 0.18797 0.20008 0.24350 RFO step: Lambda=-3.95596444D-03 EMin= 4.30372086D-03 Quartic linear search produced a step of 0.35095. Iteration 1 RMS(Cart)= 0.10735396 RMS(Int)= 0.00602814 Iteration 2 RMS(Cart)= 0.00637761 RMS(Int)= 0.00107454 Iteration 3 RMS(Cart)= 0.00001238 RMS(Int)= 0.00107452 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06934 0.00409 -0.00630 0.01572 0.00942 4.07875 R2 4.76078 -0.00553 -0.01391 -0.05107 -0.06461 4.69617 R3 4.55768 -0.00184 0.00780 -0.02509 -0.01685 4.54083 R4 4.30223 0.00148 0.00258 0.00911 0.01169 4.31392 R5 4.47653 0.00046 0.03144 0.05103 0.08215 4.55868 R6 4.50521 0.00481 -0.03813 0.06439 0.02576 4.53097 R7 4.31112 0.00215 0.01196 0.01063 0.02259 4.33371 R8 4.17721 -0.00721 0.00382 -0.05729 -0.05347 4.12373 A1 1.88436 0.00026 0.02658 0.02376 0.04997 1.93433 A2 1.93229 -0.00060 0.01357 -0.00823 0.00176 1.93406 A3 2.27181 -0.00213 -0.00622 -0.03968 -0.04700 2.22481 A4 1.41447 0.00845 0.00515 0.06743 0.07205 1.48652 A5 1.86019 -0.00048 -0.01104 0.00690 -0.00484 1.85535 A6 1.90619 -0.00080 -0.01994 0.00037 -0.02034 1.88585 A7 1.48005 0.00647 0.00575 0.03342 0.03678 1.51683 A8 2.04667 -0.00514 -0.03497 -0.00911 -0.04378 2.00289 A9 1.93328 -0.00293 0.01249 -0.04243 -0.02928 1.90400 A10 1.94209 -0.00118 0.02126 -0.11594 -0.09345 1.84863 A11 1.87219 0.00007 -0.02105 0.02213 0.00165 1.87384 A12 2.08782 0.00386 0.01408 0.08643 0.10077 2.18859 A13 1.64090 -0.00624 -0.00813 -0.02885 -0.03828 1.60261 A14 1.68355 -0.00850 0.00300 -0.04034 -0.03859 1.64496 D1 -2.15158 -0.00162 -0.00031 0.04946 0.04655 -2.10503 D2 -0.24947 0.00018 0.01292 0.05895 0.07215 -0.17732 D3 1.62679 0.00160 -0.00587 0.07654 0.07065 1.69743 D4 2.09743 0.00270 0.02067 -0.01079 0.00937 2.10680 D5 0.24884 -0.00056 -0.00818 -0.06017 -0.07002 0.17882 D6 -1.57567 -0.00281 0.00051 -0.08900 -0.08844 -1.66411 D7 0.25035 -0.00037 -0.00996 -0.06228 -0.07302 0.17733 D8 2.19258 0.00112 0.01465 -0.17690 -0.16320 2.02938 D9 -1.60871 -0.00278 0.01026 -0.09753 -0.08689 -1.69560 D10 -0.26281 0.00073 0.01158 0.06762 0.07893 -0.18388 D11 -2.30959 0.00385 0.04490 0.07577 0.12069 -2.18890 D12 1.65979 -0.00041 0.02641 0.03351 0.05951 1.71930 Item Value Threshold Converged? Maximum Force 0.008496 0.000450 NO RMS Force 0.003677 0.000300 NO Maximum Displacement 0.431520 0.001800 NO RMS Displacement 0.109753 0.001200 NO Predicted change in Energy=-2.435866D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.721829 -3.928917 -1.703654 2 13 0 -3.020006 -1.952036 -0.890237 3 13 0 -0.671172 0.666718 -0.931782 4 17 0 -2.277866 -0.212140 -2.501992 5 17 0 -1.119076 -1.268534 0.411010 6 35 0 1.517237 0.481476 -1.591917 7 35 0 -4.897973 -1.133376 0.116911 8 17 0 -1.541187 2.385809 0.092782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.158383 0.000000 3 Al 5.091251 3.518042 0.000000 4 Cl 3.827386 2.485108 2.412347 0.000000 5 Cl 3.757427 2.402905 2.397688 3.308224 0.000000 6 Br 6.118311 5.196240 2.293301 3.963856 3.744916 7 Br 3.983104 2.282830 4.712318 3.817367 3.792733 8 Cl 6.670597 4.687231 2.182185 3.744982 3.692380 6 7 8 6 Br 0.000000 7 Br 6.832478 0.000000 8 Cl 3.977267 4.863461 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 17 0 -2.248292 -2.812066 -0.013907 2 13 0 -1.702977 -0.723839 0.009711 3 13 0 1.574877 0.548988 -0.100757 4 17 0 -0.010485 -0.232661 -1.742425 5 17 0 0.086729 -0.326275 1.563045 6 35 0 3.493029 -0.698629 0.052128 7 35 0 -3.104670 1.076992 0.069513 8 17 0 1.470444 2.725729 0.012473 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5706389 0.2183100 0.1794904 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1612.3629555511 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.36D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.007424 -0.001069 -0.007572 Ang= -1.22 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33141859. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.12921436 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0036 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 17 0.000327464 -0.002741889 -0.001553456 2 13 0.004473647 0.008101276 -0.001990071 3 13 -0.001169725 0.000360289 0.000998579 4 17 0.001326468 -0.002621748 0.004337658 5 17 -0.002654826 -0.003473239 0.002231179 6 35 -0.002030630 0.000913714 -0.002327734 7 35 -0.001269598 -0.000091296 0.000279334 8 17 0.000997201 -0.000447109 -0.001975489 ------------------------------------------------------------------- Cartesian Forces: Max 0.008101276 RMS 0.002668083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005591309 RMS 0.002325645 Search for a local minimum. Step number 28 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 26 27 28 DE= -2.39D-03 DEPred=-2.44D-03 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 3.75D-01 DXNew= 5.0454D+00 1.1257D+00 Trust test= 9.83D-01 RLast= 3.75D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00410 0.01856 0.03174 0.04468 0.07182 Eigenvalues --- 0.08343 0.11293 0.11969 0.12560 0.12989 Eigenvalues --- 0.14137 0.14476 0.15964 0.16518 0.17896 Eigenvalues --- 0.18526 0.19905 0.22161 RFO step: Lambda=-2.27312116D-03 EMin= 4.10023202D-03 Quartic linear search produced a step of 0.13491. Iteration 1 RMS(Cart)= 0.10462017 RMS(Int)= 0.00576842 Iteration 2 RMS(Cart)= 0.00586439 RMS(Int)= 0.00108561 Iteration 3 RMS(Cart)= 0.00000984 RMS(Int)= 0.00108559 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00108559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07875 0.00314 0.00127 0.01121 0.01248 4.09124 R2 4.69617 -0.00559 -0.00872 -0.07089 -0.07948 4.61669 R3 4.54083 -0.00149 -0.00227 -0.00499 -0.00702 4.53381 R4 4.31392 0.00114 0.00158 0.00772 0.00930 4.32322 R5 4.55868 -0.00358 0.01108 0.01766 0.02857 4.58725 R6 4.53097 0.00341 0.00348 -0.03491 -0.03164 4.49934 R7 4.33371 -0.00134 0.00305 0.00601 0.00906 4.34277 R8 4.12373 -0.00168 -0.00721 0.00343 -0.00379 4.11994 A1 1.93433 -0.00116 0.00674 0.01834 0.02513 1.95945 A2 1.93406 -0.00021 0.00024 0.00431 0.00342 1.93748 A3 2.22481 -0.00060 -0.00634 -0.02450 -0.03119 2.19361 A4 1.48652 0.00197 0.00972 0.02061 0.02961 1.51613 A5 1.85535 0.00014 -0.00065 0.00598 0.00515 1.86050 A6 1.88585 0.00081 -0.00274 -0.00714 -0.00997 1.87588 A7 1.51683 0.00060 0.00496 0.00896 0.01265 1.52948 A8 2.00289 -0.00466 -0.00591 -0.11458 -0.12153 1.88136 A9 1.90400 -0.00069 -0.00395 0.02597 0.02164 1.92564 A10 1.84863 0.00392 -0.01261 0.09236 0.08070 1.92933 A11 1.87384 0.00283 0.00022 -0.01314 -0.01401 1.85983 A12 2.18859 -0.00018 0.01359 0.01675 0.02697 2.21556 A13 1.60261 0.00000 -0.00516 -0.00385 -0.01034 1.59227 A14 1.64496 -0.00260 -0.00521 -0.00722 -0.01366 1.63130 D1 -2.10503 -0.00075 0.00628 0.03786 0.04332 -2.06171 D2 -0.17732 -0.00030 0.00973 0.05115 0.06066 -0.11665 D3 1.69743 0.00110 0.00953 0.04950 0.05888 1.75632 D4 2.10680 -0.00053 0.00126 -0.02199 -0.02110 2.08571 D5 0.17882 -0.00001 -0.00945 -0.04957 -0.05968 0.11913 D6 -1.66411 -0.00078 -0.01193 -0.06232 -0.07418 -1.73829 D7 0.17733 0.00013 -0.00985 -0.04974 -0.05986 0.11747 D8 2.02938 0.00437 -0.02202 0.04755 0.02242 2.05181 D9 -1.69560 -0.00305 -0.01172 -0.04025 -0.05081 -1.74641 D10 -0.18388 0.00006 0.01065 0.05430 0.06406 -0.11983 D11 -2.18890 0.00446 0.01628 0.16444 0.18189 -2.00701 D12 1.71930 -0.00033 0.00803 0.08368 0.08978 1.80907 Item Value Threshold Converged? Maximum Force 0.005591 0.000450 NO RMS Force 0.002326 0.000300 NO Maximum Displacement 0.323974 0.001800 NO RMS Displacement 0.105679 0.001200 NO Predicted change in Energy=-1.222525D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.632202 -3.918873 -1.681374 2 13 0 -2.995237 -1.927309 -0.913872 3 13 0 -0.662044 0.655092 -0.857373 4 17 0 -2.268815 -0.189069 -2.469288 5 17 0 -1.202676 -1.215381 0.513011 6 35 0 1.435829 0.411460 -1.763356 7 35 0 -4.950207 -1.192958 0.020270 8 17 0 -1.456520 2.416039 0.153103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.164989 0.000000 3 Al 5.047935 3.480772 0.000000 4 Cl 3.829399 2.443049 2.427466 0.000000 5 Cl 3.764005 2.399190 2.380946 3.329275 0.000000 6 Br 5.942001 5.081910 2.298093 3.818817 3.845798 7 Br 3.962241 2.287750 4.751199 3.794148 3.779852 8 Cl 6.699152 4.729774 2.180181 3.784620 3.658029 6 7 8 6 Br 0.000000 7 Br 6.821799 0.000000 8 Cl 4.007098 5.024774 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 17 0 -2.138278 -2.819118 0.091308 2 13 0 -1.646839 -0.712135 0.012016 3 13 0 1.579298 0.594688 0.006443 4 17 0 0.039619 -0.218086 -1.685118 5 17 0 0.022036 -0.156156 1.643535 6 35 0 3.434715 -0.760961 -0.023198 7 35 0 -3.153585 1.008453 -0.043593 8 17 0 1.549474 2.773628 0.073670 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5666104 0.2201319 0.1805657 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1614.0989892865 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.36D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.009749 0.003003 -0.001782 Ang= 1.19 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33141743. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.13036536 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0036 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 17 0.000879531 -0.001139345 -0.001035868 2 13 -0.000157535 0.004433042 -0.001965282 3 13 0.000004314 0.002444871 -0.002911629 4 17 0.000413517 -0.002331770 0.004411229 5 17 0.000707858 -0.003181734 0.001553729 6 35 -0.002497821 0.000251345 0.001535352 7 35 -0.000639777 -0.000141678 0.000170212 8 17 0.001289913 -0.000334731 -0.001757743 ------------------------------------------------------------------- Cartesian Forces: Max 0.004433042 RMS 0.001970912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004012789 RMS 0.001484061 Search for a local minimum. Step number 29 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 28 29 DE= -1.15D-03 DEPred=-1.22D-03 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 5.0454D+00 9.7080D-01 Trust test= 9.41D-01 RLast= 3.24D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00355 0.02625 0.03923 0.04471 0.06850 Eigenvalues --- 0.07593 0.11129 0.12353 0.12884 0.13044 Eigenvalues --- 0.13744 0.14451 0.14681 0.16552 0.17362 Eigenvalues --- 0.18065 0.19058 0.22515 RFO step: Lambda=-9.12397510D-04 EMin= 3.55393428D-03 Quartic linear search produced a step of -0.04086. Iteration 1 RMS(Cart)= 0.09052748 RMS(Int)= 0.00267693 Iteration 2 RMS(Cart)= 0.00285836 RMS(Int)= 0.00032071 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00032071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09124 0.00156 -0.00051 0.01223 0.01172 4.10296 R2 4.61669 -0.00401 0.00325 -0.03339 -0.03012 4.58658 R3 4.53381 0.00073 0.00029 -0.01399 -0.01370 4.52011 R4 4.32322 0.00057 -0.00038 0.00213 0.00175 4.32497 R5 4.58725 -0.00231 -0.00117 -0.02013 -0.02131 4.56593 R6 4.49934 0.00309 0.00129 0.04732 0.04860 4.54793 R7 4.34277 -0.00291 -0.00037 -0.01405 -0.01442 4.32834 R8 4.11994 -0.00155 0.00015 -0.01079 -0.01064 4.10931 A1 1.95945 -0.00156 -0.00103 -0.02221 -0.02326 1.93619 A2 1.93748 -0.00071 -0.00014 -0.01297 -0.01264 1.92483 A3 2.19361 0.00037 0.00127 -0.00758 -0.00630 2.18732 A4 1.51613 0.00004 -0.00121 0.01272 0.01092 1.52704 A5 1.86050 0.00085 -0.00021 0.01690 0.01667 1.87718 A6 1.87588 0.00095 0.00041 0.02139 0.02139 1.89727 A7 1.52948 -0.00081 -0.00052 -0.00268 -0.00389 1.52559 A8 1.88136 0.00026 0.00497 0.00132 0.00620 1.88756 A9 1.92564 0.00012 -0.00088 -0.01033 -0.01087 1.91477 A10 1.92933 -0.00106 -0.00330 -0.02303 -0.02623 1.90310 A11 1.85983 0.00299 0.00057 0.02772 0.02857 1.88840 A12 2.21556 -0.00131 -0.00110 0.00420 0.00328 2.21884 A13 1.59227 0.00148 0.00042 0.01146 0.01123 1.60350 A14 1.63130 -0.00082 0.00056 -0.00824 -0.00845 1.62284 D1 -2.06171 0.00032 -0.00177 0.06480 0.06346 -1.99825 D2 -0.11665 -0.00059 -0.00248 0.05378 0.05190 -0.06475 D3 1.75632 0.00044 -0.00241 0.08047 0.07847 1.83478 D4 2.08571 -0.00128 0.00086 -0.07701 -0.07608 2.00963 D5 0.11913 0.00045 0.00244 -0.05681 -0.05407 0.06506 D6 -1.73829 -0.00048 0.00303 -0.07927 -0.07624 -1.81453 D7 0.11747 0.00054 0.00245 -0.05568 -0.05312 0.06436 D8 2.05181 -0.00082 -0.00092 -0.08070 -0.08160 1.97021 D9 -1.74641 -0.00236 0.00208 -0.08359 -0.08139 -1.82780 D10 -0.11983 -0.00042 -0.00262 0.05739 0.05447 -0.06536 D11 -2.00701 -0.00030 -0.00743 0.05882 0.05119 -1.95582 D12 1.80907 -0.00033 -0.00367 0.04765 0.04379 1.85286 Item Value Threshold Converged? Maximum Force 0.004013 0.000450 NO RMS Force 0.001484 0.000300 NO Maximum Displacement 0.222239 0.001800 NO RMS Displacement 0.090654 0.001200 NO Predicted change in Energy=-4.813457D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.532904 -3.861153 -1.733987 2 13 0 -2.999047 -1.911391 -0.900187 3 13 0 -0.661632 0.666757 -0.855629 4 17 0 -2.324613 -0.137403 -2.413122 5 17 0 -1.244521 -1.191946 0.557694 6 35 0 1.407154 0.293856 -1.765176 7 35 0 -5.008035 -1.310154 0.016613 8 17 0 -1.368274 2.490434 0.094915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.171194 0.000000 3 Al 4.977463 3.480278 0.000000 4 Cl 3.790900 2.427111 2.416187 0.000000 5 Cl 3.746518 2.391940 2.406661 3.332328 0.000000 6 Br 5.726179 5.002591 2.290460 3.812073 3.825534 7 Br 3.962130 2.288677 4.853885 3.805222 3.804048 8 Cl 6.711475 4.798511 2.174552 3.756376 3.713409 6 7 8 6 Br 0.000000 7 Br 6.848523 0.000000 8 Cl 3.998486 5.262933 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 17 0 -1.983766 -2.820751 0.036606 2 13 0 -1.621509 -0.680143 0.011163 3 13 0 1.602411 0.630806 0.001642 4 17 0 0.023914 -0.099000 -1.675765 5 17 0 0.013443 -0.096169 1.656545 6 35 0 3.379215 -0.814509 -0.013868 7 35 0 -3.241829 0.935925 -0.019392 8 17 0 1.678160 2.803676 0.041299 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5667711 0.2195077 0.1801461 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1613.1707631073 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.36D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003666 -0.000613 -0.002156 Ang= -0.49 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33141705. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.13098869 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0036 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 17 0.000283152 -0.000159849 -0.000400000 2 13 -0.000512433 0.001089900 -0.001902553 3 13 -0.001158584 0.000080018 -0.001041621 4 17 0.000489328 -0.001367114 0.002600486 5 17 0.000742448 -0.000162381 0.000543941 6 35 -0.000668139 0.000274348 0.000610149 7 35 -0.000049639 0.000084630 0.000176566 8 17 0.000873867 0.000160449 -0.000586968 ------------------------------------------------------------------- Cartesian Forces: Max 0.002600486 RMS 0.000903298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002174986 RMS 0.000717986 Search for a local minimum. Step number 30 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 28 29 30 DE= -6.23D-04 DEPred=-4.81D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 5.0454D+00 7.2785D-01 Trust test= 1.29D+00 RLast= 2.43D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.02677 0.03878 0.04440 0.06665 Eigenvalues --- 0.07938 0.10075 0.12107 0.12615 0.13015 Eigenvalues --- 0.13468 0.14288 0.14742 0.16314 0.17132 Eigenvalues --- 0.18152 0.18914 0.22289 RFO step: Lambda=-1.35924163D-04 EMin= 2.95326086D-03 Quartic linear search produced a step of 0.58574. Iteration 1 RMS(Cart)= 0.08335649 RMS(Int)= 0.00225695 Iteration 2 RMS(Cart)= 0.00243108 RMS(Int)= 0.00052253 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00052253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10296 0.00036 0.00687 0.00001 0.00687 4.10984 R2 4.58658 -0.00217 -0.01764 -0.01453 -0.03214 4.55444 R3 4.52011 0.00097 -0.00802 0.00831 0.00029 4.52040 R4 4.32497 0.00014 0.00103 -0.00083 0.00019 4.32517 R5 4.56593 -0.00130 -0.01248 -0.01290 -0.02539 4.54054 R6 4.54793 0.00046 0.02846 -0.02175 0.00668 4.55461 R7 4.32834 -0.00089 -0.00845 0.00013 -0.00832 4.32003 R8 4.10931 -0.00041 -0.00623 0.00298 -0.00325 4.10605 A1 1.93619 -0.00055 -0.01362 -0.00156 -0.01516 1.92104 A2 1.92483 0.00007 -0.00741 0.00297 -0.00391 1.92092 A3 2.18732 0.00039 -0.00369 0.00371 0.00003 2.18735 A4 1.52704 -0.00048 0.00639 -0.00278 0.00242 1.52946 A5 1.87718 0.00031 0.00977 0.00092 0.01090 1.88807 A6 1.89727 -0.00003 0.01253 -0.00559 0.00667 1.90394 A7 1.52559 -0.00056 -0.00228 0.00315 -0.00040 1.52519 A8 1.88756 0.00031 0.00363 0.00258 0.00614 1.89370 A9 1.91477 0.00062 -0.00637 0.00511 -0.00081 1.91396 A10 1.90310 -0.00040 -0.01537 0.00789 -0.00718 1.89592 A11 1.88840 0.00144 0.01674 0.00270 0.01963 1.90803 A12 2.21884 -0.00118 0.00192 -0.01483 -0.01288 2.20596 A13 1.60350 0.00107 0.00658 0.00327 0.00847 1.61197 A14 1.62284 -0.00004 -0.00495 0.00016 -0.00630 1.61654 D1 -1.99825 0.00003 0.03717 0.02736 0.06502 -1.93322 D2 -0.06475 -0.00015 0.03040 0.02932 0.06031 -0.00444 D3 1.83478 -0.00031 0.04596 0.02261 0.06885 1.90363 D4 2.00963 -0.00064 -0.04456 -0.03177 -0.07631 1.93332 D5 0.06506 0.00012 -0.03167 -0.02934 -0.06064 0.00442 D6 -1.81453 -0.00004 -0.04466 -0.02901 -0.07346 -1.88799 D7 0.06436 0.00015 -0.03111 -0.02873 -0.05995 0.00440 D8 1.97021 -0.00043 -0.04779 -0.01919 -0.06726 1.90296 D9 -1.82780 -0.00122 -0.04768 -0.03311 -0.08065 -1.90845 D10 -0.06536 -0.00011 0.03190 0.02951 0.06092 -0.00444 D11 -1.95582 -0.00021 0.02998 0.02515 0.05503 -1.90079 D12 1.85286 0.00046 0.02565 0.03614 0.06140 1.91426 Item Value Threshold Converged? Maximum Force 0.002175 0.000450 NO RMS Force 0.000718 0.000300 NO Maximum Displacement 0.199393 0.001800 NO RMS Displacement 0.083446 0.001200 NO Predicted change in Energy=-1.651639D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.438829 -3.807869 -1.776798 2 13 0 -3.003838 -1.902239 -0.894055 3 13 0 -0.667168 0.666170 -0.852305 4 17 0 -2.377354 -0.094028 -2.359147 5 17 0 -1.294127 -1.151453 0.601044 6 35 0 1.371937 0.195438 -1.772376 7 35 0 -5.051388 -1.415668 0.005553 8 17 0 -1.271105 2.548650 0.049206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.174831 0.000000 3 Al 4.900051 3.472534 0.000000 4 Cl 3.759724 2.410105 2.402751 0.000000 5 Cl 3.744465 2.392093 2.410197 3.324794 0.000000 6 Br 5.527063 4.931440 2.286059 3.805952 3.815119 7 Br 3.965459 2.288779 4.928626 3.806442 3.813322 8 Cl 6.715891 4.868523 2.172830 3.742685 3.741098 6 7 8 6 Br 0.000000 7 Br 6.856806 0.000000 8 Cl 3.980130 5.477979 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 17 0 -1.853088 -2.812115 0.006444 2 13 0 -1.605073 -0.651475 0.009930 3 13 0 1.614213 0.650294 0.000398 4 17 0 0.005397 -0.001243 -1.661054 5 17 0 0.000820 -0.012564 1.663717 6 35 0 3.321493 -0.869969 -0.007545 7 35 0 -3.309222 0.876289 -0.008105 8 17 0 1.814617 2.813812 0.015217 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5686172 0.2193169 0.1800729 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1614.1115734835 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. GSVD: received Info= 1 from GESDD. NBasis= 126 RedAO= T EigKep= 1.36D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000821 -0.000324 -0.000151 Ang= -0.10 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33141711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.13116688 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0036 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 17 -0.000128901 0.000353529 0.000141107 2 13 -0.000815164 -0.001153136 -0.001319074 3 13 -0.000959638 0.000594579 0.000385793 4 17 0.000081691 -0.000392165 0.000227650 5 17 0.000756893 0.000355268 0.000474669 6 35 0.000477011 -0.000087667 -0.000044041 7 35 0.000113699 0.000120989 0.000198554 8 17 0.000474409 0.000208602 -0.000064658 ------------------------------------------------------------------- Cartesian Forces: Max 0.001319074 RMS 0.000541316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001106699 RMS 0.000388197 Search for a local minimum. Step number 31 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 DE= -1.78D-04 DEPred=-1.65D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 5.0454D+00 7.0770D-01 Trust test= 1.08D+00 RLast= 2.36D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00306 0.02747 0.03669 0.04411 0.06777 Eigenvalues --- 0.07949 0.09026 0.11784 0.12696 0.13010 Eigenvalues --- 0.13678 0.14253 0.15558 0.16226 0.17318 Eigenvalues --- 0.18149 0.18864 0.22058 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 RFO step: Lambda=-1.39066904D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07995 -0.07995 Iteration 1 RMS(Cart)= 0.00843926 RMS(Int)= 0.00004018 Iteration 2 RMS(Cart)= 0.00003099 RMS(Int)= 0.00002913 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10984 -0.00040 0.00055 -0.00239 -0.00184 4.10800 R2 4.55444 -0.00012 -0.00257 -0.00137 -0.00393 4.55050 R3 4.52040 0.00111 0.00002 0.00761 0.00763 4.52803 R4 4.32517 0.00000 0.00002 0.00016 0.00018 4.32534 R5 4.54054 0.00024 -0.00203 0.00120 -0.00083 4.53971 R6 4.55461 0.00008 0.00053 0.00748 0.00801 4.56263 R7 4.32003 0.00046 -0.00066 0.00217 0.00150 4.32153 R8 4.10605 0.00002 -0.00026 -0.00116 -0.00142 4.10463 A1 1.92104 0.00010 -0.00121 0.00046 -0.00075 1.92029 A2 1.92092 0.00018 -0.00031 0.00200 0.00171 1.92264 A3 2.18735 0.00018 0.00000 0.00227 0.00227 2.18962 A4 1.52946 -0.00057 0.00019 -0.00324 -0.00312 1.52635 A5 1.88807 0.00020 0.00087 -0.00019 0.00070 1.88877 A6 1.90394 -0.00034 0.00053 -0.00320 -0.00267 1.90127 A7 1.52519 -0.00042 -0.00003 -0.00374 -0.00384 1.52135 A8 1.89370 0.00014 0.00049 -0.00053 -0.00005 1.89365 A9 1.91396 0.00066 -0.00006 0.00775 0.00770 1.92167 A10 1.89592 -0.00030 -0.00057 -0.00381 -0.00436 1.89156 A11 1.90803 0.00057 0.00157 0.00247 0.00404 1.91207 A12 2.20596 -0.00058 -0.00103 -0.00255 -0.00359 2.20237 A13 1.61197 0.00062 0.00068 0.00523 0.00583 1.61780 A14 1.61654 0.00037 -0.00050 0.00173 0.00114 1.61769 D1 -1.93322 -0.00008 0.00520 -0.00271 0.00251 -1.93071 D2 -0.00444 -0.00008 0.00482 -0.00174 0.00311 -0.00133 D3 1.90363 -0.00062 0.00550 -0.00621 -0.00070 1.90293 D4 1.93332 0.00000 -0.00610 0.00119 -0.00491 1.92841 D5 0.00442 0.00008 -0.00485 0.00173 -0.00310 0.00132 D6 -1.88799 0.00010 -0.00587 0.00329 -0.00257 -1.89056 D7 0.00440 0.00008 -0.00479 0.00173 -0.00309 0.00132 D8 1.90296 -0.00036 -0.00538 -0.00360 -0.00899 1.89396 D9 -1.90845 -0.00042 -0.00645 -0.00015 -0.00659 -1.91504 D10 -0.00444 -0.00008 0.00487 -0.00173 0.00312 -0.00132 D11 -1.90079 -0.00006 0.00440 0.00035 0.00474 -1.89605 D12 1.91426 0.00051 0.00491 0.00536 0.01025 1.92451 Item Value Threshold Converged? Maximum Force 0.001107 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.027039 0.001800 NO RMS Displacement 0.008430 0.001200 NO Predicted change in Energy=-2.026305D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.434533 -3.807428 -1.782402 2 13 0 -3.006460 -1.906756 -0.895833 3 13 0 -0.669443 0.671967 -0.853009 4 17 0 -2.381021 -0.095330 -2.353960 5 17 0 -1.298569 -1.147842 0.603703 6 35 0 1.369251 0.189753 -1.770015 7 35 0 -5.054302 -1.425056 0.005966 8 17 0 -1.256797 2.559692 0.046671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.173858 0.000000 3 Al 4.903498 3.480416 0.000000 4 Cl 3.756224 2.408023 2.402311 0.000000 5 Cl 3.749308 2.396132 2.414438 3.320731 0.000000 6 Br 5.517824 4.930151 2.286854 3.806153 3.813261 7 Br 3.967008 2.288872 4.935821 3.805766 3.813092 8 Cl 6.728506 4.888639 2.172076 3.751806 3.749378 6 7 8 6 Br 0.000000 7 Br 6.857386 0.000000 8 Cl 3.976567 5.504627 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 17 0 -1.853595 -2.810276 0.004553 2 13 0 -1.609432 -0.650178 0.009050 3 13 0 1.617816 0.652890 -0.004325 4 17 0 0.001713 0.000998 -1.657911 5 17 0 -0.000210 -0.004489 1.662815 6 35 0 3.315365 -0.879438 -0.005233 7 35 0 -3.312843 0.878575 -0.006415 8 17 0 1.840487 2.813469 0.010912 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5681416 0.2191001 0.1798178 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1613.4779516178 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.36D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000390 -0.000079 0.001093 Ang= 0.13 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33141666. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.13119482 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0036 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 17 -0.000100768 0.000133849 0.000082641 2 13 -0.000411595 -0.000762218 -0.000690898 3 13 -0.000718904 -0.000231066 0.000637236 4 17 0.000025851 0.000022644 -0.000140489 5 17 0.000547704 0.000530957 0.000088430 6 35 0.000321373 -0.000038211 -0.000075627 7 35 0.000100268 0.000079364 0.000147567 8 17 0.000236070 0.000264681 -0.000048860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762218 RMS 0.000360919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000632137 RMS 0.000233260 Search for a local minimum. Step number 32 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 DE= -2.79D-05 DEPred=-2.03D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 5.0454D+00 7.6953D-02 Trust test= 1.38D+00 RLast= 2.57D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00300 0.02795 0.04141 0.04855 0.05802 Eigenvalues --- 0.06886 0.08104 0.11293 0.12646 0.12747 Eigenvalues --- 0.13592 0.14091 0.14480 0.16216 0.17228 Eigenvalues --- 0.18133 0.18346 0.21699 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 RFO step: Lambda=-7.39630045D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.59980 -0.57766 -0.02214 Iteration 1 RMS(Cart)= 0.00927947 RMS(Int)= 0.00004439 Iteration 2 RMS(Cart)= 0.00004009 RMS(Int)= 0.00001345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10800 -0.00018 -0.00095 -0.00081 -0.00176 4.10624 R2 4.55050 0.00015 -0.00307 0.00011 -0.00296 4.54754 R3 4.52803 0.00063 0.00458 0.00726 0.01184 4.53988 R4 4.32534 -0.00001 0.00011 0.00003 0.00014 4.32548 R5 4.53971 0.00019 -0.00106 -0.00117 -0.00223 4.53748 R6 4.56263 -0.00039 0.00495 -0.01153 -0.00657 4.55605 R7 4.32153 0.00033 0.00072 0.00285 0.00356 4.32509 R8 4.10463 0.00015 -0.00093 0.00230 0.00138 4.10600 A1 1.92029 0.00013 -0.00078 0.00200 0.00122 1.92151 A2 1.92264 0.00014 0.00094 0.00234 0.00328 1.92592 A3 2.18962 0.00008 0.00136 0.00161 0.00297 2.19259 A4 1.52635 -0.00023 -0.00182 -0.00162 -0.00347 1.52288 A5 1.88877 0.00010 0.00066 -0.00016 0.00049 1.88926 A6 1.90127 -0.00032 -0.00146 -0.00530 -0.00675 1.89451 A7 1.52135 -0.00003 -0.00231 0.00259 0.00024 1.52160 A8 1.89365 0.00001 0.00010 0.00045 0.00054 1.89419 A9 1.92167 0.00025 0.00460 -0.00118 0.00342 1.92509 A10 1.89156 -0.00013 -0.00278 0.00038 -0.00238 1.88918 A11 1.91207 0.00039 0.00286 0.00516 0.00801 1.92007 A12 2.20237 -0.00037 -0.00244 -0.00474 -0.00718 2.19519 A13 1.61780 0.00012 0.00369 -0.00086 0.00281 1.62061 A14 1.61769 0.00014 0.00054 -0.00010 0.00040 1.61809 D1 -1.93071 -0.00010 0.00295 0.00018 0.00313 -1.92758 D2 -0.00133 -0.00002 0.00320 0.00225 0.00545 0.00412 D3 1.90293 -0.00044 0.00111 -0.00389 -0.00279 1.90013 D4 1.92841 0.00009 -0.00464 -0.00050 -0.00514 1.92327 D5 0.00132 0.00003 -0.00320 -0.00224 -0.00543 -0.00411 D6 -1.89056 0.00002 -0.00317 -0.00115 -0.00433 -1.89489 D7 0.00132 0.00003 -0.00318 -0.00223 -0.00543 -0.00411 D8 1.89396 -0.00012 -0.00688 -0.00093 -0.00783 1.88613 D9 -1.91504 -0.00040 -0.00574 -0.00861 -0.01435 -1.92939 D10 -0.00132 -0.00003 0.00322 0.00224 0.00544 0.00412 D11 -1.89605 -0.00002 0.00406 0.00088 0.00493 -1.89112 D12 1.92451 0.00026 0.00751 0.00232 0.00983 1.93434 Item Value Threshold Converged? Maximum Force 0.000632 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.024132 0.001800 NO RMS Displacement 0.009280 0.001200 NO Predicted change in Energy=-1.589332D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.430599 -3.807198 -1.791022 2 13 0 -3.008331 -1.911321 -0.900244 3 13 0 -0.673442 0.672787 -0.849911 4 17 0 -2.385679 -0.093358 -2.348811 5 17 0 -1.302799 -1.142295 0.606835 6 35 0 1.366529 0.182902 -1.764712 7 35 0 -5.053524 -1.434145 0.010124 8 17 0 -1.244027 2.571627 0.038862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.172927 0.000000 3 Al 4.903424 3.483081 0.000000 4 Cl 3.755764 2.406457 2.401132 0.000000 5 Cl 3.758106 2.402400 2.410959 3.317942 0.000000 6 Br 5.508155 4.926710 2.288739 3.807434 3.808634 7 Br 3.969287 2.288947 4.935984 3.805218 3.809091 8 Cl 6.741353 4.908310 2.172804 3.755861 3.757560 6 7 8 6 Br 0.000000 7 Br 6.854339 0.000000 8 Cl 3.971635 5.528047 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 17 0 -1.854533 -2.809818 -0.001932 2 13 0 -1.613079 -0.650359 0.004911 3 13 0 1.616808 0.653322 -0.004999 4 17 0 -0.001340 0.006643 -1.656918 5 17 0 -0.000694 0.004648 1.661023 6 35 0 3.307846 -0.888981 -0.000507 7 35 0 -3.313900 0.881454 -0.001221 8 17 0 1.866179 2.811759 0.001453 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5675169 0.2191016 0.1797134 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1613.2040070905 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.36D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000232 -0.000072 0.001162 Ang= 0.14 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33141666. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.13121388 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0036 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 17 -0.000038256 0.000008893 0.000059875 2 13 -0.000136856 -0.000291541 -0.000105557 3 13 0.000006908 -0.000012624 0.000576514 4 17 -0.000132459 0.000083833 -0.000455755 5 17 0.000193939 0.000192920 -0.000034037 6 35 -0.000049082 0.000003043 -0.000020772 7 35 0.000061908 0.000010274 0.000052772 8 17 0.000093899 0.000005202 -0.000073039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576514 RMS 0.000180808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000351122 RMS 0.000118970 Search for a local minimum. Step number 33 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 33 DE= -1.91D-05 DEPred=-1.59D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 5.0454D+00 9.5077D-02 Trust test= 1.20D+00 RLast= 3.17D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00311 0.02752 0.03704 0.04082 0.06060 Eigenvalues --- 0.06931 0.08040 0.11055 0.12327 0.12617 Eigenvalues --- 0.13210 0.14159 0.14335 0.16352 0.17272 Eigenvalues --- 0.18190 0.18584 0.22057 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 RFO step: Lambda=-1.81202740D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42248 -0.49809 -0.01830 0.09391 Iteration 1 RMS(Cart)= 0.00477666 RMS(Int)= 0.00004402 Iteration 2 RMS(Cart)= 0.00001241 RMS(Int)= 0.00004253 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10624 -0.00004 -0.00125 0.00012 -0.00113 4.10511 R2 4.54754 0.00025 0.00206 -0.00176 0.00031 4.54785 R3 4.53988 0.00016 0.00440 0.00145 0.00585 4.54573 R4 4.32548 -0.00003 0.00003 0.00014 0.00017 4.32565 R5 4.53748 0.00035 0.00151 0.00329 0.00480 4.54228 R6 4.55605 -0.00023 -0.00401 -0.00136 -0.00538 4.55068 R7 4.32509 -0.00004 0.00217 -0.00173 0.00044 4.32554 R8 4.10600 -0.00005 0.00099 -0.00128 -0.00029 4.10572 A1 1.92151 0.00009 0.00200 0.00146 0.00344 1.92496 A2 1.92592 -0.00002 0.00163 0.00027 0.00187 1.92779 A3 2.19259 0.00000 0.00108 -0.00047 0.00060 2.19320 A4 1.52288 0.00002 -0.00146 0.00074 -0.00062 1.52226 A5 1.88926 0.00005 -0.00087 0.00002 -0.00089 1.88837 A6 1.89451 -0.00014 -0.00328 -0.00160 -0.00488 1.88963 A7 1.52160 0.00008 0.00043 0.00027 0.00079 1.52239 A8 1.89419 -0.00013 -0.00034 -0.00341 -0.00375 1.89044 A9 1.92509 0.00006 0.00094 0.00071 0.00161 1.92670 A10 1.88918 -0.00003 0.00000 -0.00007 -0.00011 1.88907 A11 1.92007 0.00016 0.00123 0.00136 0.00260 1.92267 A12 2.19519 -0.00008 -0.00155 0.00089 -0.00066 2.19453 A13 1.62061 -0.00013 -0.00005 -0.00067 -0.00061 1.61999 A14 1.61809 0.00002 0.00067 -0.00034 0.00046 1.61855 D1 -1.92758 -0.00003 -0.00498 0.00037 -0.00463 -1.93221 D2 0.00412 -0.00003 -0.00360 0.00107 -0.00256 0.00156 D3 1.90013 -0.00017 -0.00759 -0.00038 -0.00797 1.89216 D4 1.92327 0.00014 0.00537 0.00079 0.00616 1.92944 D5 -0.00411 0.00003 0.00364 -0.00107 0.00255 -0.00156 D6 -1.89489 -0.00002 0.00526 -0.00124 0.00398 -1.89091 D7 -0.00411 0.00003 0.00357 -0.00106 0.00255 -0.00156 D8 1.88613 0.00002 0.00369 -0.00125 0.00248 1.88861 D9 -1.92939 -0.00017 0.00201 -0.00268 -0.00067 -1.93006 D10 0.00412 -0.00003 -0.00366 0.00106 -0.00256 0.00156 D11 -1.89112 0.00008 -0.00344 0.00458 0.00114 -1.88998 D12 1.93434 0.00007 -0.00239 0.00203 -0.00032 1.93401 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.010837 0.001800 NO RMS Displacement 0.004777 0.001200 NO Predicted change in Energy=-3.921790D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.436139 -3.812933 -1.790148 2 13 0 -3.007584 -1.913540 -0.904276 3 13 0 -0.674661 0.673452 -0.846457 4 17 0 -2.382961 -0.095667 -2.352379 5 17 0 -1.300845 -1.142794 0.605492 6 35 0 1.365182 0.186585 -1.763739 7 35 0 -5.048403 -1.428665 0.012045 8 17 0 -1.246461 2.572563 0.040582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.172328 0.000000 3 Al 4.911314 3.484021 0.000000 4 Cl 3.759919 2.406619 2.403671 0.000000 5 Cl 3.762662 2.405495 2.408114 3.319104 0.000000 6 Br 5.517869 4.926487 2.288975 3.804568 3.806337 7 Br 3.969454 2.289038 4.928036 3.804203 3.805009 8 Cl 6.748441 4.911154 2.172651 3.759966 3.758452 6 7 8 6 Br 0.000000 7 Br 6.848103 0.000000 8 Cl 3.971038 5.519547 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 17 0 -1.866578 -2.810616 0.000413 2 13 0 -1.614485 -0.652966 0.002292 3 13 0 1.615557 0.652870 -0.002767 4 17 0 0.000055 0.000147 -1.658588 5 17 0 -0.000175 0.003318 1.660515 6 35 0 3.306291 -0.890120 0.000017 7 35 0 -3.306851 0.888326 -0.001037 8 17 0 1.867030 2.810917 0.000124 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5666849 0.2193545 0.1798169 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1613.2858083086 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.36D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000339 0.000024 0.000687 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=33141666. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7469.13121919 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0036 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 17 0.000040245 -0.000041032 0.000000765 2 13 -0.000066988 0.000068352 0.000085477 3 13 0.000051821 -0.000034080 0.000273933 4 17 -0.000103487 0.000006515 -0.000220656 5 17 0.000053035 -0.000004674 -0.000090088 6 35 -0.000019765 0.000023478 0.000006081 7 35 0.000008676 -0.000022087 0.000004099 8 17 0.000036463 0.000003528 -0.000059610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273933 RMS 0.000085514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189110 RMS 0.000058194 Search for a local minimum. Step number 34 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 33 34 DE= -5.31D-06 DEPred=-3.92D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 5.0454D+00 5.4213D-02 Trust test= 1.35D+00 RLast= 1.81D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00309 0.02671 0.03282 0.04155 0.05878 Eigenvalues --- 0.07423 0.08053 0.10355 0.12279 0.12599 Eigenvalues --- 0.13233 0.14115 0.14284 0.16425 0.17381 Eigenvalues --- 0.18124 0.18432 0.21966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-3.54757252D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21642 -0.15977 -0.15849 0.10283 -0.00099 Iteration 1 RMS(Cart)= 0.00136882 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10511 0.00005 -0.00015 0.00025 0.00010 4.10520 R2 4.54785 0.00008 0.00027 0.00034 0.00060 4.54846 R3 4.54573 -0.00002 0.00116 0.00005 0.00121 4.54694 R4 4.32565 -0.00001 0.00003 -0.00010 -0.00007 4.32558 R5 4.54228 0.00019 0.00097 0.00110 0.00207 4.54435 R6 4.55068 -0.00009 -0.00235 0.00009 -0.00225 4.54843 R7 4.32554 -0.00002 0.00014 0.00015 0.00028 4.32582 R8 4.10572 -0.00003 0.00016 0.00005 0.00020 4.10592 A1 1.92496 -0.00001 0.00088 -0.00037 0.00050 1.92546 A2 1.92779 -0.00009 0.00041 -0.00066 -0.00025 1.92754 A3 2.19320 0.00000 0.00007 -0.00007 0.00000 2.19319 A4 1.52226 0.00005 -0.00001 0.00021 0.00020 1.52245 A5 1.88837 0.00005 -0.00022 0.00061 0.00039 1.88876 A6 1.88963 0.00001 -0.00116 0.00039 -0.00077 1.88886 A7 1.52239 0.00004 0.00058 0.00004 0.00061 1.52300 A8 1.89044 -0.00003 -0.00077 0.00026 -0.00051 1.88993 A9 1.92670 -0.00001 -0.00024 -0.00026 -0.00050 1.92619 A10 1.88907 -0.00001 0.00028 -0.00026 0.00002 1.88909 A11 1.92267 0.00011 0.00062 0.00109 0.00172 1.92439 A12 2.19453 -0.00006 -0.00020 -0.00064 -0.00084 2.19369 A13 1.61999 -0.00009 -0.00056 -0.00027 -0.00083 1.61916 A14 1.61855 0.00000 0.00000 0.00003 0.00003 1.61857 D1 -1.93221 0.00004 -0.00102 0.00009 -0.00093 -1.93314 D2 0.00156 -0.00003 -0.00050 -0.00058 -0.00108 0.00048 D3 1.89216 0.00000 -0.00174 -0.00006 -0.00180 1.89036 D4 1.92944 0.00003 0.00147 0.00020 0.00167 1.93110 D5 -0.00156 0.00003 0.00050 0.00058 0.00108 -0.00048 D6 -1.89091 -0.00004 0.00081 -0.00016 0.00064 -1.89026 D7 -0.00156 0.00003 0.00050 0.00058 0.00108 -0.00048 D8 1.88861 0.00004 0.00094 0.00033 0.00128 1.88989 D9 -1.93006 -0.00010 -0.00037 -0.00058 -0.00095 -1.93101 D10 0.00156 -0.00003 -0.00050 -0.00058 -0.00108 0.00048 D11 -1.88998 -0.00001 0.00010 -0.00085 -0.00075 -1.89072 D12 1.93401 -0.00002 -0.00050 -0.00074 -0.00124 1.93278 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.002701 0.001800 NO RMS Displacement 0.001369 0.001200 NO Predicted change in Energy=-6.316140D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.437568 -3.813838 -1.790126 2 13 0 -3.007750 -1.913579 -0.905171 3 13 0 -0.674886 0.672936 -0.845128 4 17 0 -2.382545 -0.095829 -2.353708 5 17 0 -1.299904 -1.143730 0.604821 6 35 0 1.365441 0.187814 -1.762632 7 35 0 -5.047338 -1.427749 0.013291 8 17 0 -1.247322 2.572975 0.039775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.172381 0.000000 3 Al 4.912353 3.483665 0.000000 4 Cl 3.760884 2.406939 2.404768 0.000000 5 Cl 3.762915 2.406135 2.406923 3.320106 0.000000 6 Br 5.520584 4.927057 2.289125 3.804894 3.805510 7 Br 3.969463 2.289001 4.926266 3.804973 3.804450 8 Cl 6.749564 4.911334 2.172759 3.760320 3.759779 6 7 8 6 Br 0.000000 7 Br 6.847458 0.000000 8 Cl 3.970415 5.517845 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 17 0 -1.869175 -2.810611 -0.000369 2 13 0 -1.614889 -0.653164 0.001101 3 13 0 1.614869 0.652430 -0.001528 4 17 0 0.000416 -0.000764 -1.659777 5 17 0 0.000016 0.001460 1.660328 6 35 0 3.306481 -0.889821 0.000564 7 35 0 -3.305674 0.889810 -0.000120 8 17 0 1.867097 2.810499 -0.000769 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5665649 0.2193616 0.1798244 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1613.2356642128 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.36D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hj_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000063 0.000005 0.000121 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=33141666. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7469.13122002 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0036 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 17 0.000039095 -0.000014681 0.000003023 2 13 -0.000032110 0.000093665 0.000044051 3 13 0.000078476 0.000042442 0.000125505 4 17 -0.000068658 -0.000054462 -0.000063611 5 17 0.000001291 -0.000034758 -0.000073808 6 35 -0.000041696 0.000019821 0.000015495 7 35 -0.000001369 -0.000012250 -0.000006947 8 17 0.000024972 -0.000039778 -0.000043709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125505 RMS 0.000050942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100709 RMS 0.000034191 Search for a local minimum. Step number 35 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 DE= -8.35D-07 DEPred=-6.32D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 5.85D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00320 0.02487 0.03577 0.04171 0.05468 Eigenvalues --- 0.06987 0.08117 0.08881 0.12342 0.12604 Eigenvalues --- 0.13271 0.14162 0.14209 0.15868 0.16634 Eigenvalues --- 0.17390 0.18681 0.22079 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.25676625D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.74743 -0.81718 -0.01610 0.15091 -0.06507 Iteration 1 RMS(Cart)= 0.00071944 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10520 0.00002 0.00018 0.00002 0.00021 4.10541 R2 4.54846 -0.00002 0.00043 -0.00072 -0.00029 4.54816 R3 4.54694 -0.00005 -0.00003 0.00000 -0.00003 4.54691 R4 4.32558 0.00000 -0.00007 0.00001 -0.00005 4.32553 R5 4.54435 0.00010 0.00135 0.00043 0.00179 4.54614 R6 4.54843 -0.00003 -0.00022 -0.00063 -0.00085 4.54758 R7 4.32582 -0.00005 -0.00003 -0.00026 -0.00028 4.32554 R8 4.10592 -0.00006 -0.00004 -0.00036 -0.00040 4.10552 A1 1.92546 -0.00002 -0.00002 0.00000 -0.00001 1.92545 A2 1.92754 -0.00007 -0.00049 -0.00035 -0.00084 1.92670 A3 2.19319 0.00002 -0.00015 0.00010 -0.00005 2.19315 A4 1.52245 0.00002 0.00028 -0.00001 0.00028 1.52273 A5 1.88876 0.00003 0.00036 0.00015 0.00051 1.88927 A6 1.88886 0.00004 0.00017 0.00007 0.00024 1.88911 A7 1.52300 -0.00001 0.00013 -0.00012 0.00001 1.52301 A8 1.88993 -0.00002 -0.00017 -0.00038 -0.00055 1.88938 A9 1.92619 0.00000 -0.00028 0.00001 -0.00027 1.92593 A10 1.88909 0.00000 -0.00006 0.00022 0.00016 1.88925 A11 1.92439 0.00005 0.00068 0.00031 0.00099 1.92538 A12 2.19369 -0.00003 -0.00020 -0.00006 -0.00026 2.19343 A13 1.61916 -0.00002 -0.00044 0.00002 -0.00042 1.61874 A14 1.61857 0.00002 0.00003 0.00010 0.00013 1.61870 D1 -1.93314 0.00005 -0.00048 0.00117 0.00069 -1.93245 D2 0.00048 -0.00002 -0.00089 0.00078 -0.00011 0.00037 D3 1.89036 0.00002 -0.00060 0.00086 0.00027 1.89063 D4 1.93110 0.00000 0.00094 -0.00081 0.00012 1.93122 D5 -0.00048 0.00002 0.00089 -0.00078 0.00011 -0.00037 D6 -1.89026 -0.00001 0.00041 -0.00094 -0.00054 -1.89080 D7 -0.00048 0.00002 0.00089 -0.00078 0.00011 -0.00037 D8 1.88989 0.00002 0.00087 -0.00062 0.00025 1.89014 D9 -1.93101 -0.00003 0.00014 -0.00108 -0.00094 -1.93194 D10 0.00048 -0.00002 -0.00089 0.00078 -0.00011 0.00037 D11 -1.89072 0.00000 -0.00075 0.00122 0.00046 -1.89026 D12 1.93278 -0.00002 -0.00108 0.00078 -0.00030 1.93248 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001656 0.001800 YES RMS Displacement 0.000719 0.001200 YES Predicted change in Energy=-2.045225D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1724 -DE/DX = 0.0 ! ! R2 R(2,4) 2.4069 -DE/DX = 0.0 ! ! R3 R(2,5) 2.4061 -DE/DX = 0.0 ! ! R4 R(2,7) 2.289 -DE/DX = 0.0 ! ! R5 R(3,4) 2.4048 -DE/DX = 0.0001 ! ! R6 R(3,5) 2.4069 -DE/DX = 0.0 ! ! R7 R(3,6) 2.2891 -DE/DX = 0.0 ! ! R8 R(3,8) 2.1728 -DE/DX = -0.0001 ! ! A1 A(1,2,4) 110.3207 -DE/DX = 0.0 ! ! A2 A(1,2,5) 110.4398 -DE/DX = -0.0001 ! ! A3 A(1,2,7) 125.6607 -DE/DX = 0.0 ! ! A4 A(4,2,5) 87.2301 -DE/DX = 0.0 ! ! A5 A(4,2,7) 108.2182 -DE/DX = 0.0 ! ! A6 A(5,2,7) 108.224 -DE/DX = 0.0 ! ! A7 A(4,3,5) 87.2615 -DE/DX = 0.0 ! ! A8 A(4,3,6) 108.2851 -DE/DX = 0.0 ! ! A9 A(4,3,8) 110.3628 -DE/DX = 0.0 ! ! A10 A(5,3,6) 108.237 -DE/DX = 0.0 ! ! A11 A(5,3,8) 110.2595 -DE/DX = 0.0001 ! ! A12 A(6,3,8) 125.6892 -DE/DX = 0.0 ! ! A13 A(2,4,3) 92.7711 -DE/DX = 0.0 ! ! A14 A(2,5,3) 92.7373 -DE/DX = 0.0 ! ! D1 D(1,2,4,3) -110.7609 -DE/DX = 0.0001 ! ! D2 D(5,2,4,3) 0.0276 -DE/DX = 0.0 ! ! D3 D(7,2,4,3) 108.3097 -DE/DX = 0.0 ! ! D4 D(1,2,5,3) 110.6441 -DE/DX = 0.0 ! ! D5 D(4,2,5,3) -0.0275 -DE/DX = 0.0 ! ! D6 D(7,2,5,3) -108.304 -DE/DX = 0.0 ! ! D7 D(5,3,4,2) -0.0276 -DE/DX = 0.0 ! ! D8 D(6,3,4,2) 108.2827 -DE/DX = 0.0 ! ! D9 D(8,3,4,2) -110.6387 -DE/DX = 0.0 ! ! D10 D(4,3,5,2) 0.0276 -DE/DX = 0.0 ! ! D11 D(6,3,5,2) -108.3305 -DE/DX = 0.0 ! ! D12 D(8,3,5,2) 110.7401 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.437568 -3.813838 -1.790126 2 13 0 -3.007750 -1.913579 -0.905171 3 13 0 -0.674886 0.672936 -0.845128 4 17 0 -2.382545 -0.095829 -2.353708 5 17 0 -1.299904 -1.143730 0.604821 6 35 0 1.365441 0.187814 -1.762632 7 35 0 -5.047338 -1.427749 0.013291 8 17 0 -1.247322 2.572975 0.039775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.172381 0.000000 3 Al 4.912353 3.483665 0.000000 4 Cl 3.760884 2.406939 2.404768 0.000000 5 Cl 3.762915 2.406135 2.406923 3.320106 0.000000 6 Br 5.520584 4.927057 2.289125 3.804894 3.805510 7 Br 3.969463 2.289001 4.926266 3.804973 3.804450 8 Cl 6.749564 4.911334 2.172759 3.760320 3.759779 6 7 8 6 Br 0.000000 7 Br 6.847458 0.000000 8 Cl 3.970415 5.517845 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 17 0 -1.869175 -2.810611 -0.000369 2 13 0 -1.614889 -0.653164 0.001101 3 13 0 1.614869 0.652430 -0.001528 4 17 0 0.000416 -0.000764 -1.659777 5 17 0 0.000016 0.001460 1.660328 6 35 0 3.306481 -0.889821 0.000564 7 35 0 -3.305674 0.889810 -0.000120 8 17 0 1.867097 2.810499 -0.000769 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5665649 0.2193616 0.1798244 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.80879-482.80875-101.59699-101.59690-101.55148 Alpha occ. eigenvalues -- -101.55134 -61.78851 -61.78793 -56.33179 -56.33178 Alpha occ. eigenvalues -- -56.32937 -56.32931 -56.32931 -56.32930 -56.21108 Alpha occ. eigenvalues -- -56.21101 -9.53107 -9.53094 -9.48525 -9.48511 Alpha occ. eigenvalues -- -8.56418 -8.56387 -7.28984 -7.28973 -7.28804 Alpha occ. eigenvalues -- -7.28793 -7.28366 -7.28355 -7.24626 -7.24612 Alpha occ. eigenvalues -- -7.23902 -7.23888 -7.23882 -7.23868 -6.52892 Alpha occ. eigenvalues -- -6.52892 -6.51876 -6.51876 -6.51855 -6.51854 Alpha occ. eigenvalues -- -4.30156 -4.30150 -2.85450 -2.85444 -2.85423 Alpha occ. eigenvalues -- -2.85417 -2.85362 -2.85356 -2.64533 -2.64533 Alpha occ. eigenvalues -- -2.64232 -2.64232 -2.64218 -2.64217 -2.63405 Alpha occ. eigenvalues -- -2.63405 -2.63404 -2.63404 -0.91062 -0.88742 Alpha occ. eigenvalues -- -0.85064 -0.84894 -0.80163 -0.80053 -0.51969 Alpha occ. eigenvalues -- -0.50170 -0.45873 -0.43612 -0.43324 -0.41523 Alpha occ. eigenvalues -- -0.40317 -0.40225 -0.39556 -0.37990 -0.36220 Alpha occ. eigenvalues -- -0.35731 -0.35485 -0.35476 -0.33698 -0.33357 Alpha occ. eigenvalues -- -0.33247 -0.33183 Alpha virt. eigenvalues -- -0.11440 -0.09510 -0.06523 -0.01555 -0.00828 Alpha virt. eigenvalues -- -0.00667 0.01900 0.03351 0.07452 0.11322 Alpha virt. eigenvalues -- 0.12366 0.13637 0.14449 0.15778 0.17338 Alpha virt. eigenvalues -- 0.20353 0.36202 0.39066 0.39362 0.42531 Alpha virt. eigenvalues -- 0.42723 0.43322 0.45721 0.45855 0.51129 Alpha virt. eigenvalues -- 0.51329 0.51334 0.53924 0.55535 0.55596 Alpha virt. eigenvalues -- 0.56912 0.58025 0.58966 0.61055 0.63510 Alpha virt. eigenvalues -- 0.65334 0.71066 0.73453 0.82820 0.83341 Alpha virt. eigenvalues -- 6.88544 6.92407 43.06743 43.58029 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 17.023425 0.308933 -0.003962 -0.022373 -0.022307 0.000011 2 Al 0.308933 11.435626 -0.066094 0.108279 0.108529 -0.002478 3 Al -0.003962 -0.066094 11.435735 0.108486 0.108410 0.352976 4 Cl -0.022373 0.108279 0.108486 17.242579 -0.054452 -0.025152 5 Cl -0.022307 0.108529 0.108410 -0.054452 17.242554 -0.025092 6 Br 0.000011 -0.002478 0.352976 -0.025152 -0.025092 34.902064 7 Br -0.019038 0.353022 -0.002476 -0.025116 -0.025171 -0.000002 8 Cl -0.000002 -0.003962 0.308971 -0.022437 -0.022437 -0.018988 7 8 1 Cl -0.019038 -0.000002 2 Al 0.353022 -0.003962 3 Al -0.002476 0.308971 4 Cl -0.025116 -0.022437 5 Cl -0.025171 -0.022437 6 Br -0.000002 -0.018988 7 Br 34.902045 0.000011 8 Cl 0.000011 17.023798 Mulliken charges: 1 1 Cl -0.264686 2 Al 0.758145 3 Al 0.757955 4 Cl -0.309814 5 Cl -0.310033 6 Br -0.183338 7 Br -0.183276 8 Cl -0.264953 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.264686 2 Al 0.758145 3 Al 0.757955 4 Cl -0.309814 5 Cl -0.310033 6 Br -0.183338 7 Br -0.183276 8 Cl -0.264953 Electronic spatial extent (au): = 5201.5380 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= -0.0072 Z= -0.0029 Tot= 0.0079 Quadrupole moment (field-independent basis, Debye-Ang): XX= -121.5035 YY= -128.2088 ZZ= -116.4524 XY= -1.9270 XZ= -0.0163 YZ= -0.0101 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5514 YY= -6.1539 ZZ= 5.6025 XY= -1.9270 XZ= -0.0163 YZ= -0.0101 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0134 YYY= -0.0337 ZZZ= -0.0026 XYY= -0.0097 XXY= 0.0058 XXZ= 0.0021 XZZ= 0.0003 YZZ= -0.0038 YYZ= 0.0124 XYZ= 0.0049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3599.7482 YYYY= -1704.4817 ZZZZ= -585.6904 XXXY= -182.9815 XXXZ= 0.0447 YYYX= -241.8161 YYYZ= 0.0250 ZZZX= 0.0496 ZZZY= -0.0247 XXYY= -891.9206 XXZZ= -666.8549 YYZZ= -365.3601 XXYZ= -0.0427 YYXZ= 0.0514 ZZXY= -45.7524 N-N= 1.613235664213D+03 E-N=-2.103441886931D+04 KE= 7.442172819434D+03 1|1| IMPERIAL COLLEGE-SKCH-135-005|FOpt|RB3LYP|6-31G|Al2Br2Cl4|HM1017| 23-May-2019|0||# opt b3lyp/6-31g geom=connectivity integral=grid=ultra fine||Lewis optimisation4||0,1|Cl,-2.4375677773,-3.8138384278,-1.79012 6035|Al,-3.0077500703,-1.9135790283,-0.905171334|Al,-0.6748864664,0.67 29364506,-0.8451284971|Cl,-2.3825449116,-0.095828951,-2.3537076495|Cl, -1.299903642,-1.1437302841,0.6048211474|Br,1.3654408527,0.1878138751,- 1.7626324004|Br,-5.0473383941,-1.4277486963,0.0132907641|Cl,-1.2473220 811,2.5729750519,0.0397749645||Version=EM64W-G09RevD.01|State=1-A|HF=- 7469.13122|RMSD=9.742e-009|RMSF=5.094e-005|Dipole=0.0001604,-0.0022456 ,-0.002156|Quadrupole=1.0492869,-3.7131309,2.663844,0.3377424,1.252977 3,-2.9329342|PG=C01 [X(Al2Br2Cl4)]||@ MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 0 days 0 hours 10 minutes 40.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 18:21:42 2019.