Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7128. 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 10-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\tk2016\3rdyearlab\TK_AlClBr_opt.chk Default route: MaxDisk=10GB ------------------------------------- # opt b3lyp/lanl2dz geom=connectivity ------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ AlCl4Br2 opt ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -3.72125 -3.34692 -1.33002 Cl -3.72073 -3.3467 1.54475 Cl -0.74167 -0.36742 -1.33037 Cl -0.74196 -0.36679 1.54455 Br -1.45975 -2.62848 0.10718 Br -3.00304 -1.08529 0.10691 Al -1.45981 -1.08529 0.10718 Al -3.003 -2.62848 0.10718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.76 estimate D2E/DX2 ! ! R2 R(2,8) 1.76 estimate D2E/DX2 ! ! R3 R(3,7) 1.76 estimate D2E/DX2 ! ! R4 R(4,7) 1.76 estimate D2E/DX2 ! ! R5 R(5,7) 1.5432 estimate D2E/DX2 ! ! R6 R(5,8) 1.5432 estimate D2E/DX2 ! ! R7 R(6,7) 1.5432 estimate D2E/DX2 ! ! R8 R(6,8) 1.5432 estimate D2E/DX2 ! ! A1 A(7,5,8) 89.9977 estimate D2E/DX2 ! ! A2 A(7,6,8) 89.9985 estimate D2E/DX2 ! ! A3 A(3,7,4) 109.5196 estimate D2E/DX2 ! ! A4 A(3,7,5) 114.0706 estimate D2E/DX2 ! ! A5 A(3,7,6) 114.0724 estimate D2E/DX2 ! ! A6 A(4,7,5) 114.093 estimate D2E/DX2 ! ! A7 A(4,7,6) 114.0802 estimate D2E/DX2 ! ! A8 A(5,7,6) 90.0022 estimate D2E/DX2 ! ! A9 A(1,8,2) 109.5109 estimate D2E/DX2 ! ! A10 A(1,8,5) 114.0856 estimate D2E/DX2 ! ! A11 A(1,8,6) 114.0826 estimate D2E/DX2 ! ! A12 A(2,8,5) 114.0671 estimate D2E/DX2 ! ! A13 A(2,8,6) 114.0925 estimate D2E/DX2 ! ! A14 A(5,8,6) 90.0016 estimate D2E/DX2 ! ! D1 D(8,5,7,3) -116.5456 estimate D2E/DX2 ! ! D2 D(8,5,7,4) 116.5393 estimate D2E/DX2 ! ! D3 D(8,5,7,6) -0.01 estimate D2E/DX2 ! ! D4 D(7,5,8,1) 116.5601 estimate D2E/DX2 ! ! D5 D(7,5,8,2) -116.547 estimate D2E/DX2 ! ! D6 D(7,5,8,6) 0.01 estimate D2E/DX2 ! ! D7 D(8,6,7,3) 116.544 estimate D2E/DX2 ! ! D8 D(8,6,7,4) -116.5508 estimate D2E/DX2 ! ! D9 D(8,6,7,5) 0.01 estimate D2E/DX2 ! ! D10 D(7,6,8,1) -116.5628 estimate D2E/DX2 ! ! D11 D(7,6,8,2) 116.5243 estimate D2E/DX2 ! ! D12 D(7,6,8,5) -0.01 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 -3.721253 -3.346922 -1.330024 2 17 0 -3.720734 -3.346696 1.544747 3 17 0 -0.741672 -0.367421 -1.330374 4 17 0 -0.741957 -0.366791 1.544553 5 35 0 -1.459748 -2.628476 0.107176 6 35 0 -3.003038 -1.085289 0.106906 7 13 0 -1.459809 -1.085286 0.107176 8 13 0 -3.002995 -2.628476 0.107176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.874771 0.000000 3 Cl 4.213707 5.100707 0.000000 4 Cl 5.101037 4.213425 2.874927 0.000000 5 Br 2.774186 2.773897 2.773905 2.774256 0.000000 6 Br 2.774091 2.774245 2.773966 2.774087 2.182469 7 Al 3.506375 3.506047 1.760000 1.760000 1.543190 8 Al 1.760000 1.760000 3.506066 3.506218 1.543247 6 7 8 6 Br 0.000000 7 Al 1.543229 0.000000 8 Al 1.543187 2.182397 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 2.107076 -1.437170 0.000102 2 17 0 2.106559 1.437601 -0.000127 3 17 0 -2.106631 -1.437505 -0.000356 4 17 0 -2.106866 1.437421 0.000269 5 35 0 0.000042 0.000029 -1.091217 6 35 0 -0.000094 -0.000225 1.091252 7 13 0 -1.091219 0.000041 -0.000077 8 13 0 1.091178 0.000033 0.000128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0595842 0.5788679 0.5188135 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 196.0918697141 Hartrees. Warning! Cl atom 1 may be hypervalent but has no d functions. Warning! Cl atom 2 may be hypervalent but has no d functions. Warning! Cl atom 3 may be hypervalent but has no d functions. Warning! Cl atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1170. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.26D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3081800. 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) = -87.8364256322 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 3.3272 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.28322 -0.99525 -0.95400 -0.92079 -0.90547 Alpha occ. eigenvalues -- -0.89043 -0.65614 -0.64506 -0.61892 -0.58940 Alpha occ. eigenvalues -- -0.48915 -0.47779 -0.45824 -0.44840 -0.41756 Alpha occ. eigenvalues -- -0.41121 -0.38564 -0.38290 -0.37855 -0.37553 Alpha occ. eigenvalues -- -0.36553 -0.34724 -0.34632 -0.34134 Alpha virt. eigenvalues -- 0.04709 0.06412 0.06492 0.07687 0.08627 Alpha virt. eigenvalues -- 0.09212 0.10822 0.13659 0.19046 0.21106 Alpha virt. eigenvalues -- 0.22918 0.23308 0.34281 0.37083 0.40945 Alpha virt. eigenvalues -- 0.44088 0.46041 0.49877 0.55592 0.62019 Alpha virt. eigenvalues -- 0.66086 0.66585 0.67832 0.68734 0.73590 Alpha virt. eigenvalues -- 0.74631 0.80021 0.80246 0.81571 0.85939 Alpha virt. eigenvalues -- 0.86434 0.87088 6.75555 9.05555 10.69040 Alpha virt. eigenvalues -- 10.97445 11.06907 12.31044 19.68161 19.89168 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 7.108826 -0.131609 0.001030 -0.000857 -0.133917 -0.133957 2 Cl -0.131609 7.108893 -0.000858 0.001031 -0.134066 -0.133908 3 Cl 0.001030 -0.000858 7.108958 -0.131549 -0.134054 -0.134012 4 Cl -0.000857 0.001031 -0.131549 7.108749 -0.133895 -0.133972 5 Br -0.133917 -0.134066 -0.134054 -0.133895 7.702255 -1.031130 6 Br -0.133957 -0.133908 -0.134012 -0.133972 -1.031130 7.702199 7 Al 0.066971 0.066919 0.254631 0.254584 0.166278 0.166487 8 Al 0.254589 0.254685 0.066951 0.066972 0.166519 0.166264 7 8 1 Cl 0.066971 0.254589 2 Cl 0.066919 0.254685 3 Cl 0.254631 0.066951 4 Cl 0.254584 0.066972 5 Br 0.166278 0.166519 6 Br 0.166487 0.166264 7 Al 3.536746 -1.042801 8 Al -1.042801 3.536721 Mulliken charges: 1 1 Cl -0.031077 2 Cl -0.031087 3 Cl -0.031098 4 Cl -0.031063 5 Br 0.532010 6 Br 0.532029 7 Al -0.469815 8 Al -0.469900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.031077 2 Cl -0.031087 3 Cl -0.031098 4 Cl -0.031063 5 Br 0.532010 6 Br 0.532029 7 Al -0.469815 8 Al -0.469900 Electronic spatial extent (au): = 969.5393 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.0001 Z= 0.0004 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.6947 YY= -106.6354 ZZ= -94.5248 XY= -0.0021 XZ= 0.0004 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.7431 YY= -1.6837 ZZ= 10.4268 XY= -0.0021 XZ= 0.0004 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0054 YYY= -0.0096 ZZZ= 0.0017 XYY= -0.0005 XXY= 0.0007 XXZ= 0.0011 XZZ= -0.0007 YZZ= -0.0019 YYZ= 0.0006 XYZ= 0.0039 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1662.6327 YYYY= -753.6223 ZZZZ= -333.2283 XXXY= -0.0010 XXXZ= -0.0078 YYYX= -0.0149 YYYZ= -0.0115 ZZZX= -0.0028 ZZZY= -0.0082 XXYY= -438.7638 XXZZ= -304.9816 YYZZ= -175.2179 XXYZ= -0.0085 YYXZ= -0.0039 ZZXY= -0.0012 N-N= 1.960918697141D+02 E-N=-5.660048364465D+02 KE= 3.774367714146D+01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1170. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.139274257 -0.139308653 -0.262554888 2 17 -0.139228223 -0.139257334 0.262639993 3 17 0.139297582 0.139253414 -0.262629119 4 17 0.139212025 0.139301191 0.262568745 5 35 1.211229368 -1.211355837 0.000051977 6 35 -1.211298620 1.211349132 -0.000348032 7 13 0.783979207 0.784119945 0.000161442 8 13 -0.783917083 -0.784101860 0.000109883 ------------------------------------------------------------------- Cartesian Forces: Max 1.211355837 RMS 0.604113423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.137018968 RMS 0.407345326 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 --- 0.11574 0.16371 0.19032 0.19032 0.19032 Eigenvalues --- 0.19033 0.19632 0.19968 0.20424 0.25000 Eigenvalues --- 0.87115 0.87115 0.87115 0.87115 1.06531 Eigenvalues --- 1.12437 1.32981 1.33015 RFO step: Lambda=-1.82073099D+00 EMin= 1.15742810D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.05349218 RMS(Int)= 0.00030129 Iteration 2 RMS(Cart)= 0.00041980 RMS(Int)= 0.00000934 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32592 0.32810 0.00000 0.04765 0.04765 3.37357 R2 3.32592 0.32813 0.00000 0.04766 0.04766 3.37358 R3 3.32592 0.32815 0.00000 0.04766 0.04766 3.37358 R4 3.32592 0.32809 0.00000 0.04765 0.04765 3.37357 R5 2.91621 1.13702 0.00000 0.14108 0.14108 3.05729 R6 2.91631 1.13683 0.00000 0.14108 0.14108 3.05739 R7 2.91628 1.13689 0.00000 0.14108 0.14108 3.05736 R8 2.91620 1.13701 0.00000 0.14108 0.14108 3.05728 A1 1.57076 -0.09159 0.00000 -0.01739 -0.01739 1.55337 A2 1.57077 -0.09161 0.00000 -0.01739 -0.01739 1.55338 A3 1.91148 -0.01221 0.00000 -0.00254 -0.00256 1.90891 A4 1.99091 -0.01656 0.00000 -0.00307 -0.00309 1.98782 A5 1.99094 -0.01657 0.00000 -0.00308 -0.00309 1.98785 A6 1.99130 -0.01666 0.00000 -0.00309 -0.00311 1.98819 A7 1.99107 -0.01662 0.00000 -0.00309 -0.00310 1.98798 A8 1.57083 0.09159 0.00000 0.01739 0.01738 1.58822 A9 1.91132 -0.01217 0.00000 -0.00253 -0.00256 1.90877 A10 1.99117 -0.01662 0.00000 -0.00309 -0.00310 1.98807 A11 1.99112 -0.01663 0.00000 -0.00309 -0.00310 1.98802 A12 1.99085 -0.01658 0.00000 -0.00308 -0.00309 1.98776 A13 1.99129 -0.01666 0.00000 -0.00309 -0.00311 1.98818 A14 1.57082 0.09162 0.00000 0.01739 0.01739 1.58821 D1 -2.03410 -0.02350 0.00000 -0.00456 -0.00455 -2.03866 D2 2.03399 0.02350 0.00000 0.00456 0.00455 2.03854 D3 -0.00017 0.00002 0.00000 0.00000 0.00000 -0.00017 D4 2.03436 0.02346 0.00000 0.00455 0.00454 2.03890 D5 -2.03413 -0.02344 0.00000 -0.00454 -0.00454 -2.03867 D6 0.00017 -0.00002 0.00000 0.00000 0.00000 0.00017 D7 2.03408 0.02351 0.00000 0.00456 0.00455 2.03863 D8 -2.03420 -0.02344 0.00000 -0.00454 -0.00454 -2.03873 D9 0.00017 -0.00002 0.00000 0.00000 0.00000 0.00017 D10 -2.03440 -0.02346 0.00000 -0.00455 -0.00454 -2.03895 D11 2.03373 0.02355 0.00000 0.00456 0.00456 2.03829 D12 -0.00017 0.00002 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 1.137019 0.000450 NO RMS Force 0.407345 0.000300 NO Maximum Displacement 0.083778 0.001800 NO RMS Displacement 0.053291 0.001200 NO Predicted change in Energy=-6.547744D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.763124 -3.388806 -1.349293 2 17 0 -3.762607 -3.388562 1.564032 3 17 0 -0.699797 -0.325535 -1.349651 4 17 0 -0.700087 -0.324920 1.563825 5 35 0 -1.415415 -2.672805 0.107178 6 35 0 -3.047372 -1.040963 0.106895 7 13 0 -1.429548 -1.055018 0.107171 8 13 0 -3.033257 -2.658746 0.107178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.913325 0.000000 3 Cl 4.332158 5.220392 0.000000 4 Cl 5.220713 4.331851 2.913476 0.000000 5 Br 2.854067 2.853777 2.853793 2.854134 0.000000 6 Br 2.853971 2.854125 2.853852 2.853964 2.307854 7 Al 3.607413 3.607082 1.785221 1.785216 1.617849 8 Al 1.785217 1.785219 3.607112 3.607249 1.617902 6 7 8 6 Br 0.000000 7 Al 1.617886 0.000000 8 Al 1.617844 2.268000 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 2.166291 -1.456451 0.000078 2 17 0 2.165780 1.456874 -0.000095 3 17 0 -2.165868 -1.456769 -0.000374 4 17 0 -2.166071 1.456707 0.000285 5 35 0 0.000045 0.000048 -1.153910 6 35 0 -0.000094 -0.000251 1.153944 7 13 0 -1.134020 0.000044 -0.000077 8 13 0 1.133980 0.000030 0.000126 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9968436 0.5400525 0.4942866 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 190.4217150008 Hartrees. Warning! Cl atom 1 may be hypervalent but has no d functions. Warning! Cl atom 2 may be hypervalent but has no d functions. Warning! Cl atom 3 may be hypervalent but has no d functions. Warning! Cl atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1170. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.42D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\tk2016\3rdyearlab\TK_AlClBr_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000000 0.000003 Ang= 0.00 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3081800. 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) = -88.4633925748 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 3.3849 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1170. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.120287081 -0.120316971 -0.231839755 2 17 -0.120243405 -0.120268851 0.231911279 3 17 0.120302143 0.120263699 -0.231896900 4 17 0.120233079 0.120311274 0.231854003 5 35 0.924110362 -0.924189115 0.000040216 6 35 -0.924160825 0.924187116 -0.000261404 7 13 0.567267009 0.567367027 0.000113776 8 13 -0.567221281 -0.567354180 0.000078785 ------------------------------------------------------------------- Cartesian Forces: Max 0.924189115 RMS 0.458004209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.866541834 RMS 0.314096353 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= -6.27D-01 DEPred=-6.55D-01 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0082D-01 Trust test= 9.58D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07952193 RMS(Int)= 0.02805021 Iteration 2 RMS(Cart)= 0.02718602 RMS(Int)= 0.00005942 Iteration 3 RMS(Cart)= 0.00003026 RMS(Int)= 0.00005618 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37357 0.28753 0.09531 0.00000 0.09531 3.46888 R2 3.37358 0.28755 0.09532 0.00000 0.09532 3.46889 R3 3.37358 0.28756 0.09532 0.00000 0.09532 3.46890 R4 3.37357 0.28751 0.09530 0.00000 0.09530 3.46887 R5 3.05729 0.86654 0.28217 0.00000 0.28217 3.33946 R6 3.05739 0.86641 0.28216 0.00000 0.28216 3.33955 R7 3.05736 0.86645 0.28216 0.00000 0.28216 3.33952 R8 3.05728 0.86654 0.28216 0.00000 0.28216 3.33945 A1 1.55337 -0.06542 -0.03477 0.00000 -0.03475 1.51862 A2 1.55338 -0.06543 -0.03477 0.00000 -0.03475 1.51864 A3 1.90891 -0.00587 -0.00513 0.00000 -0.00528 1.90363 A4 1.98782 -0.01288 -0.00618 0.00000 -0.00626 1.98156 A5 1.98785 -0.01289 -0.00618 0.00000 -0.00626 1.98159 A6 1.98819 -0.01296 -0.00621 0.00000 -0.00629 1.98190 A7 1.98798 -0.01293 -0.00620 0.00000 -0.00628 1.98170 A8 1.58822 0.06542 0.03477 0.00000 0.03475 1.62296 A9 1.90877 -0.00584 -0.00511 0.00000 -0.00527 1.90350 A10 1.98807 -0.01293 -0.00620 0.00000 -0.00628 1.98179 A11 1.98802 -0.01293 -0.00620 0.00000 -0.00628 1.98174 A12 1.98776 -0.01289 -0.00618 0.00000 -0.00626 1.98149 A13 1.98818 -0.01296 -0.00621 0.00000 -0.00629 1.98189 A14 1.58821 0.06543 0.03477 0.00000 0.03475 1.62296 D1 -2.03866 -0.01545 -0.00910 0.00000 -0.00907 -2.04772 D2 2.03854 0.01545 0.00910 0.00000 0.00907 2.04761 D3 -0.00017 0.00002 0.00001 0.00000 0.00001 -0.00016 D4 2.03890 0.01542 0.00908 0.00000 0.00905 2.04795 D5 -2.03867 -0.01540 -0.00908 0.00000 -0.00904 -2.04771 D6 0.00017 -0.00002 -0.00001 0.00000 -0.00001 0.00016 D7 2.03863 0.01546 0.00910 0.00000 0.00907 2.04770 D8 -2.03873 -0.01541 -0.00908 0.00000 -0.00905 -2.04778 D9 0.00017 -0.00002 -0.00001 0.00000 -0.00001 0.00016 D10 -2.03895 -0.01542 -0.00908 0.00000 -0.00905 -2.04800 D11 2.03829 0.01549 0.00912 0.00000 0.00909 2.04738 D12 -0.00017 0.00002 0.00001 0.00000 0.00001 -0.00016 Item Value Threshold Converged? Maximum Force 0.866542 0.000450 NO RMS Force 0.314096 0.000300 NO Maximum Displacement 0.170818 0.001800 NO RMS Displacement 0.105376 0.001200 NO Predicted change in Energy=-7.733107D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.844911 -3.470621 -1.387632 2 17 0 -3.844402 -3.470340 1.602402 3 17 0 -0.618002 -0.243716 -1.388006 4 17 0 -0.618302 -0.243132 1.602169 5 35 0 -1.325024 -2.763189 0.107183 6 35 0 -3.137765 -0.950588 0.106875 7 13 0 -1.371166 -0.996626 0.107162 8 13 0 -3.091636 -2.717145 0.107183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.990034 0.000000 3 Cl 4.563535 5.455575 0.000000 4 Cl 5.455877 4.563178 2.990174 0.000000 5 Br 3.014094 3.013803 3.013836 3.014154 0.000000 6 Br 3.013995 3.014148 3.013892 3.013983 2.563504 7 Al 3.804533 3.804195 1.835662 1.835648 1.767166 8 Al 1.835652 1.835658 3.804248 3.804354 1.767213 6 7 8 6 Br 0.000000 7 Al 1.767199 0.000000 8 Al 1.767159 2.433147 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 2.281959 -1.494812 -0.000004 2 17 0 2.281458 1.495222 0.000000 3 17 0 -2.281576 -1.495098 -0.000440 4 17 0 -2.281720 1.495076 0.000350 5 35 0 0.000050 0.000117 -1.281737 6 35 0 -0.000094 -0.000332 1.281767 7 13 0 -1.216593 0.000049 -0.000076 8 13 0 1.216554 0.000023 0.000120 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8835995 0.4734783 0.4509437 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 180.1637579624 Hartrees. Warning! Cl atom 1 may be hypervalent but has no d functions. Warning! Cl atom 2 may be hypervalent but has no d functions. Warning! Cl atom 3 may be hypervalent but has no d functions. Warning! Cl atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1158. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.02D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\tk2016\3rdyearlab\TK_AlClBr_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 0.000000 0.000005 Ang= 0.00 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3081800. 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) = -89.3211372302 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 3.4823 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1158. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.089681151 -0.089703915 -0.180640994 2 17 -0.089643077 -0.089661751 0.180690897 3 17 0.089685423 0.089656387 -0.180673101 4 17 0.089640797 0.089700537 0.180655231 5 35 0.532336654 -0.532362093 0.000023021 6 35 -0.532363030 0.532364444 -0.000146381 7 13 0.291115918 0.291163041 0.000051933 8 13 -0.291091535 -0.291156650 0.000039394 ------------------------------------------------------------------- Cartesian Forces: Max 0.532364444 RMS 0.263591569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.502079623 RMS 0.188348677 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. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68178. Iteration 1 RMS(Cart)= 0.09024808 RMS(Int)= 0.09376761 Iteration 2 RMS(Cart)= 0.06598568 RMS(Int)= 0.02515906 Iteration 3 RMS(Cart)= 0.02439855 RMS(Int)= 0.00017004 Iteration 4 RMS(Cart)= 0.00000228 RMS(Int)= 0.00017003 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46888 0.22072 0.16029 0.00000 0.16029 3.62917 R2 3.46889 0.22073 0.16030 0.00000 0.16030 3.62919 R3 3.46890 0.22073 0.16031 0.00000 0.16031 3.62921 R4 3.46887 0.22072 0.16028 0.00000 0.16028 3.62915 R5 3.33946 0.50208 0.47455 0.00000 0.47455 3.81400 R6 3.33955 0.50201 0.47452 0.00000 0.47452 3.81407 R7 3.33952 0.50204 0.47453 0.00000 0.47453 3.81405 R8 3.33945 0.50208 0.47454 0.00000 0.47454 3.81398 A1 1.51862 -0.02532 -0.05844 0.00000 -0.05836 1.46027 A2 1.51864 -0.02533 -0.05844 0.00000 -0.05836 1.46028 A3 1.90363 0.00315 -0.00888 0.00000 -0.00933 1.89430 A4 1.98156 -0.00676 -0.01052 0.00000 -0.01077 1.97080 A5 1.98159 -0.00676 -0.01052 0.00000 -0.01077 1.97082 A6 1.98190 -0.00681 -0.01059 0.00000 -0.01083 1.97107 A7 1.98170 -0.00678 -0.01056 0.00000 -0.01080 1.97090 A8 1.62296 0.02532 0.05843 0.00000 0.05835 1.68132 A9 1.90350 0.00317 -0.00886 0.00000 -0.00931 1.89419 A10 1.98179 -0.00678 -0.01056 0.00000 -0.01080 1.97100 A11 1.98174 -0.00679 -0.01056 0.00000 -0.01080 1.97094 A12 1.98149 -0.00676 -0.01053 0.00000 -0.01077 1.97072 A13 1.98189 -0.00681 -0.01059 0.00000 -0.01083 1.97106 A14 1.62296 0.02533 0.05844 0.00000 0.05836 1.68132 D1 -2.04772 -0.00355 -0.01525 0.00000 -0.01516 -2.06288 D2 2.04761 0.00354 0.01525 0.00000 0.01515 2.06277 D3 -0.00016 0.00001 0.00001 0.00000 0.00001 -0.00015 D4 2.04795 0.00352 0.01523 0.00000 0.01513 2.06308 D5 -2.04771 -0.00351 -0.01521 0.00000 -0.01512 -2.06283 D6 0.00016 -0.00001 -0.00001 0.00000 -0.00001 0.00015 D7 2.04770 0.00355 0.01526 0.00000 0.01516 2.06286 D8 -2.04778 -0.00352 -0.01522 0.00000 -0.01512 -2.06290 D9 0.00016 -0.00001 -0.00001 0.00000 -0.00001 0.00015 D10 -2.04800 -0.00353 -0.01523 0.00000 -0.01513 -2.06313 D11 2.04738 0.00357 0.01528 0.00000 0.01519 2.06257 D12 -0.00016 0.00001 0.00001 0.00000 0.00001 -0.00015 Item Value Threshold Converged? Maximum Force 0.502080 0.000450 NO RMS Force 0.188349 0.000300 NO Maximum Displacement 0.296734 0.001800 NO RMS Displacement 0.173618 0.001200 NO Predicted change in Energy=-4.739844D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.976467 -3.602223 -1.451484 2 17 0 -3.975975 -3.601877 1.666307 3 17 0 -0.486429 -0.112104 -1.451884 4 17 0 -0.486746 -0.111578 1.666027 5 35 0 -1.168000 -2.920195 0.107193 6 35 0 -3.294790 -0.793597 0.106843 7 13 0 -1.279556 -0.904996 0.107143 8 13 0 -3.183243 -2.808786 0.107191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.117790 0.000000 3 Cl 4.935716 5.837684 0.000000 4 Cl 5.837947 4.935271 3.117911 0.000000 5 Br 3.283614 3.283328 3.283388 3.283656 0.000000 6 Br 3.283511 3.283653 3.283436 3.283491 3.007599 7 Al 4.120398 4.120052 1.920493 1.920463 2.018284 8 Al 1.920472 1.920485 4.120147 4.120193 2.018320 6 7 8 6 Br 0.000000 7 Al 2.018310 0.000000 8 Al 2.018273 2.692292 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 2.468016 -1.558699 -0.001142 2 17 0 2.467526 1.559091 0.001161 3 17 0 -2.467700 -1.558936 -0.001547 4 17 0 -2.467745 1.558973 0.001457 5 35 0 0.000056 0.001220 -1.503788 6 35 0 -0.000090 -0.001452 1.503810 7 13 0 -1.346164 0.000054 -0.000072 8 13 0 1.346128 0.000012 0.000107 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7252171 0.3919099 0.3868099 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 165.5479593895 Hartrees. Warning! Cl atom 1 may be hypervalent but has no d functions. Warning! Cl atom 2 may be hypervalent but has no d functions. Warning! Cl atom 3 may be hypervalent but has no d functions. Warning! Cl atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1146. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 4.18D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\tk2016\3rdyearlab\TK_AlClBr_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000358 -0.000001 0.000007 Ang= -0.04 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3081800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.0526521511 A.U. after 12 cycles NFock= 12 Conv=0.93D-09 -V/T= 3.6009 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1146. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.052485889 -0.052499825 -0.115279854 2 17 -0.052458653 -0.052467249 0.115304649 3 17 0.052481961 0.052464554 -0.115286676 4 17 0.052462720 0.052498311 0.115292104 5 35 0.197316542 -0.197314522 0.000007908 6 35 -0.197325338 0.197318415 -0.000051643 7 13 0.083859706 0.083869437 0.000002238 8 13 -0.083851049 -0.083869122 0.000011274 ------------------------------------------------------------------- Cartesian Forces: Max 0.197325338 RMS 0.103896816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.193016861 RMS 0.081369650 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 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99999. Iteration 1 RMS(Cart)= 0.08771769 RMS(Int)= 0.09376207 Iteration 2 RMS(Cart)= 0.06496263 RMS(Int)= 0.02515567 Iteration 3 RMS(Cart)= 0.02402438 RMS(Int)= 0.00021516 Iteration 4 RMS(Cart)= 0.00000176 RMS(Int)= 0.00021516 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.62917 0.13693 0.16028 0.00000 0.16028 3.78945 R2 3.62919 0.13693 0.16030 0.00000 0.16030 3.78949 R3 3.62921 0.13692 0.16031 0.00000 0.16031 3.78951 R4 3.62915 0.13693 0.16028 0.00000 0.16028 3.78942 R5 3.81400 0.19301 0.47454 0.00000 0.47454 4.28854 R6 3.81407 0.19300 0.47452 0.00000 0.47452 4.28859 R7 3.81405 0.19300 0.47453 0.00000 0.47453 4.28858 R8 3.81398 0.19302 0.47453 0.00000 0.47453 4.28852 A1 1.46027 0.01012 -0.05836 0.00000 -0.05825 1.40202 A2 1.46028 0.01011 -0.05836 0.00000 -0.05825 1.40203 A3 1.89430 0.01191 -0.00933 0.00000 -0.00990 1.88440 A4 1.97080 -0.00110 -0.01077 0.00000 -0.01108 1.95972 A5 1.97082 -0.00111 -0.01077 0.00000 -0.01108 1.95974 A6 1.97107 -0.00112 -0.01083 0.00000 -0.01114 1.95993 A7 1.97090 -0.00111 -0.01080 0.00000 -0.01111 1.95979 A8 1.68132 -0.01012 0.05835 0.00000 0.05825 1.73957 A9 1.89419 0.01192 -0.00931 0.00000 -0.00988 1.88431 A10 1.97100 -0.00111 -0.01080 0.00000 -0.01111 1.95989 A11 1.97094 -0.00111 -0.01080 0.00000 -0.01111 1.95982 A12 1.97072 -0.00110 -0.01077 0.00000 -0.01108 1.95964 A13 1.97106 -0.00113 -0.01083 0.00000 -0.01114 1.95991 A14 1.68132 -0.01011 0.05836 0.00000 0.05825 1.73957 D1 -2.06288 0.00711 -0.01516 0.00000 -0.01504 -2.07792 D2 2.06277 -0.00712 0.01515 0.00000 0.01503 2.07780 D3 -0.00015 0.00000 0.00001 0.00000 0.00001 -0.00013 D4 2.06308 -0.00713 0.01513 0.00000 0.01501 2.07809 D5 -2.06283 0.00713 -0.01512 0.00000 -0.01500 -2.07783 D6 0.00015 0.00000 -0.00001 0.00000 -0.00001 0.00013 D7 2.06286 -0.00711 0.01516 0.00000 0.01504 2.07791 D8 -2.06290 0.00713 -0.01512 0.00000 -0.01500 -2.07790 D9 0.00015 0.00000 -0.00001 0.00000 -0.00001 0.00013 D10 -2.06313 0.00713 -0.01513 0.00000 -0.01501 -2.07814 D11 2.06257 -0.00711 0.01519 0.00000 0.01506 2.07763 D12 -0.00015 0.00000 0.00001 0.00000 0.00001 -0.00013 Item Value Threshold Converged? Maximum Force 0.193017 0.000450 NO RMS Force 0.081370 0.000300 NO Maximum Displacement 0.307978 0.001800 NO RMS Displacement 0.169185 0.001200 NO Predicted change in Energy=-1.255280D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -4.100317 -3.726120 -1.514508 2 17 0 -4.099848 -3.725707 1.729381 3 17 0 -0.362560 0.011806 -1.514934 4 17 0 -0.362894 0.012269 1.729054 5 35 0 -1.005027 -3.083147 0.107207 6 35 0 -3.457765 -0.630662 0.106815 7 13 0 -1.196411 -0.821831 0.107122 8 13 0 -3.266384 -2.891963 0.107198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.243889 0.000000 3 Cl 5.286106 6.201766 0.000000 4 Cl 6.201981 5.285574 3.243987 0.000000 5 Br 3.553053 3.552781 3.552863 3.553072 0.000000 6 Br 3.552945 3.553069 3.552904 3.552921 3.468516 7 Al 4.415568 4.415220 2.005324 2.005277 2.269400 8 Al 2.005291 2.005310 4.415357 4.415340 2.269424 6 7 8 6 Br 0.000000 7 Al 2.269420 0.000000 8 Al 2.269385 2.927496 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 2.643178 -0.000516 -1.621758 2 17 0 2.642698 0.000479 1.622131 3 17 0 -2.642928 -0.000155 -1.621950 4 17 0 -2.642876 0.000238 1.622038 5 35 0 0.000057 1.734252 -0.000437 6 35 0 -0.000080 -1.734264 0.000193 7 13 0 -1.463764 0.000064 0.000054 8 13 0 1.463732 -0.000090 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5997143 0.3459997 0.3224376 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 153.4675675285 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1133. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 8.06D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\tk2016\3rdyearlab\TK_AlClBr_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707484 -0.706729 -0.000005 0.000003 Ang= -89.94 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3081800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.3401218922 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 3.6791 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1133. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.026877853 -0.026885976 -0.068159246 2 17 -0.026861020 -0.026862262 0.068167787 3 17 0.026871916 0.026861794 -0.068152875 4 17 0.026866619 0.026885471 0.068168439 5 35 0.056992439 -0.056987485 0.000001516 6 35 -0.056995017 0.056990615 -0.000013692 7 13 0.015694977 0.015694175 -0.000016242 8 13 -0.015692062 -0.015696331 0.000004314 ------------------------------------------------------------------- Cartesian Forces: Max 0.068168439 RMS 0.039967841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077487306 RMS 0.035483994 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 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99999. Iteration 1 RMS(Cart)= 0.08543994 RMS(Int)= 0.09375216 Iteration 2 RMS(Cart)= 0.06393504 RMS(Int)= 0.02514703 Iteration 3 RMS(Cart)= 0.02364319 RMS(Int)= 0.00021735 Iteration 4 RMS(Cart)= 0.00000146 RMS(Int)= 0.00021735 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.78945 0.07748 0.16028 0.00000 0.16028 3.94973 R2 3.78949 0.07748 0.16030 0.00000 0.16030 3.94978 R3 3.78951 0.07747 0.16030 0.00000 0.16030 3.94982 R4 3.78942 0.07749 0.16027 0.00000 0.16027 3.94970 R5 4.28854 0.06247 0.47453 0.00000 0.47453 4.76308 R6 4.28859 0.06246 0.47451 0.00000 0.47451 4.76310 R7 4.28858 0.06246 0.47452 0.00000 0.47452 4.76310 R8 4.28852 0.06247 0.47453 0.00000 0.47453 4.76304 A1 1.40202 0.02060 -0.05825 0.00000 -0.05813 1.34389 A2 1.40203 0.02060 -0.05825 0.00000 -0.05813 1.34389 A3 1.88440 0.01629 -0.00990 0.00000 -0.01046 1.87394 A4 1.95972 0.00041 -0.01108 0.00000 -0.01140 1.94833 A5 1.95974 0.00041 -0.01108 0.00000 -0.01140 1.94834 A6 1.95993 0.00040 -0.01114 0.00000 -0.01146 1.94847 A7 1.95979 0.00041 -0.01111 0.00000 -0.01142 1.94836 A8 1.73957 -0.02060 0.05825 0.00000 0.05813 1.79770 A9 1.88431 0.01630 -0.00988 0.00000 -0.01044 1.87388 A10 1.95989 0.00041 -0.01111 0.00000 -0.01142 1.94846 A11 1.95982 0.00041 -0.01111 0.00000 -0.01143 1.94840 A12 1.95964 0.00042 -0.01108 0.00000 -0.01139 1.94825 A13 1.95991 0.00040 -0.01114 0.00000 -0.01146 1.94845 A14 1.73957 -0.02060 0.05825 0.00000 0.05813 1.79771 D1 -2.07792 0.01096 -0.01504 0.00000 -0.01492 -2.09284 D2 2.07780 -0.01096 0.01503 0.00000 0.01491 2.09271 D3 -0.00013 0.00000 0.00001 0.00000 0.00002 -0.00012 D4 2.07809 -0.01097 0.01501 0.00000 0.01489 2.09298 D5 -2.07783 0.01097 -0.01500 0.00000 -0.01488 -2.09271 D6 0.00013 0.00000 -0.00001 0.00000 -0.00002 0.00012 D7 2.07791 -0.01096 0.01504 0.00000 0.01492 2.09283 D8 -2.07790 0.01097 -0.01500 0.00000 -0.01488 -2.09278 D9 0.00013 0.00000 -0.00001 0.00000 -0.00002 0.00012 D10 -2.07814 0.01097 -0.01501 0.00000 -0.01489 -2.09303 D11 2.07763 -0.01096 0.01506 0.00000 0.01494 2.09257 D12 -0.00013 0.00000 0.00001 0.00000 0.00002 -0.00012 Item Value Threshold Converged? Maximum Force 0.077487 0.000450 NO RMS Force 0.035484 0.000300 NO Maximum Displacement 0.318496 0.001800 NO RMS Displacement 0.164871 0.001200 NO Predicted change in Energy=-1.725532D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -4.216258 -3.842109 -1.576652 2 17 0 -4.215820 -3.841627 1.791573 3 17 0 -0.246597 0.127811 -1.577102 4 17 0 -0.246947 0.128205 1.791198 5 35 0 -0.836489 -3.251661 0.107223 6 35 0 -3.626306 -0.462167 0.106791 7 13 0 -1.121967 -0.747367 0.107099 8 13 0 -3.340824 -2.966440 0.107205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.368225 0.000000 3 Cl 5.614131 6.546689 0.000000 4 Cl 6.546849 5.613512 3.368300 0.000000 5 Br 3.821898 3.821645 3.821748 3.821888 0.000000 6 Br 3.821784 3.821880 3.821779 3.821758 3.945169 7 Al 4.689038 4.688691 2.090153 2.090090 2.520513 8 Al 2.090109 2.090135 4.688872 4.688788 2.520525 6 7 8 6 Br 0.000000 7 Al 2.520526 0.000000 8 Al 2.520494 3.138090 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 2.807247 -0.000009 -1.683785 2 17 0 2.806597 -0.000040 1.684441 3 17 0 -2.806884 0.000296 -1.684234 4 17 0 -2.806915 -0.000230 1.684066 5 35 0 0.000052 1.972583 0.000091 6 35 0 -0.000064 -1.972586 -0.000342 7 13 0 -1.569059 0.000053 -0.000034 8 13 0 1.569031 -0.000067 0.000072 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4999371 0.3097400 0.2733179 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 143.3061897948 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1121. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.35D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\tk2016\3rdyearlab\TK_AlClBr_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000147 0.000022 -0.000002 Ang= -0.02 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3081800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4271462265 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 3.7307 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1121. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.009023413 -0.009027197 -0.034090182 2 17 -0.009014402 -0.009012227 0.034088167 3 17 0.009017437 0.009012232 -0.034077641 4 17 0.009020292 0.009027623 0.034096111 5 35 -0.001872288 0.001874384 -0.000001505 6 35 0.001871887 -0.001872359 0.000000667 7 13 0.000865586 0.000863911 -0.000020891 8 13 -0.000865100 -0.000866367 0.000005274 ------------------------------------------------------------------- Cartesian Forces: Max 0.034096111 RMS 0.014882579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035031266 RMS 0.016216687 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 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.11574 0.12620 0.15091 0.18498 0.19271 Eigenvalues --- 0.19775 0.20674 0.20674 0.20674 0.20674 Eigenvalues --- 0.25464 0.87115 0.87115 0.87115 0.92099 Eigenvalues --- 1.15572 1.27292 1.32998 RFO step: Lambda=-1.87259835D-02 EMin= 1.15742810D-01 Quartic linear search produced a step of 0.42345. Iteration 1 RMS(Cart)= 0.09920338 RMS(Int)= 0.00212048 Iteration 2 RMS(Cart)= 0.00228460 RMS(Int)= 0.00078041 Iteration 3 RMS(Cart)= 0.00000375 RMS(Int)= 0.00078040 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94973 0.03503 0.06787 0.02204 0.08992 4.03965 R2 3.94978 0.03502 0.06788 0.02204 0.08991 4.03970 R3 3.94982 0.03501 0.06788 0.02203 0.08991 4.03972 R4 3.94970 0.03503 0.06787 0.02205 0.08992 4.03962 R5 4.76308 0.00728 0.20094 -0.00777 0.19317 4.95625 R6 4.76310 0.00728 0.20093 -0.00777 0.19316 4.95626 R7 4.76310 0.00729 0.20094 -0.00777 0.19316 4.95627 R8 4.76304 0.00729 0.20094 -0.00777 0.19317 4.95621 A1 1.34389 0.02239 -0.02462 0.08914 0.06535 1.40924 A2 1.34389 0.02239 -0.02462 0.08914 0.06535 1.40925 A3 1.87394 0.01809 -0.00443 0.09335 0.08848 1.96242 A4 1.94833 0.00070 -0.00483 -0.00296 -0.00913 1.93920 A5 1.94834 0.00070 -0.00483 -0.00296 -0.00913 1.93921 A6 1.94847 0.00070 -0.00485 -0.00298 -0.00917 1.93931 A7 1.94836 0.00070 -0.00484 -0.00295 -0.00913 1.93923 A8 1.79770 -0.02239 0.02462 -0.08914 -0.06535 1.73234 A9 1.87388 0.01809 -0.00442 0.09337 0.08851 1.96238 A10 1.94846 0.00070 -0.00484 -0.00297 -0.00915 1.93931 A11 1.94840 0.00070 -0.00484 -0.00296 -0.00914 1.93925 A12 1.94825 0.00071 -0.00482 -0.00295 -0.00912 1.93913 A13 1.94845 0.00069 -0.00485 -0.00299 -0.00918 1.93927 A14 1.79771 -0.02239 0.02462 -0.08915 -0.06535 1.73235 D1 -2.09284 0.01204 -0.00632 0.05759 0.05064 -2.04220 D2 2.09271 -0.01204 0.00631 -0.05760 -0.05066 2.04205 D3 -0.00012 0.00000 0.00001 0.00000 0.00001 -0.00011 D4 2.09298 -0.01204 0.00630 -0.05762 -0.05068 2.04230 D5 -2.09271 0.01204 -0.00630 0.05760 0.05067 -2.04203 D6 0.00012 0.00000 -0.00001 0.00000 -0.00001 0.00011 D7 2.09283 -0.01204 0.00632 -0.05759 -0.05064 2.04219 D8 -2.09278 0.01204 -0.00630 0.05761 0.05068 -2.04210 D9 0.00012 0.00000 -0.00001 0.00000 -0.00001 0.00011 D10 -2.09303 0.01204 -0.00630 0.05762 0.05068 -2.04234 D11 2.09257 -0.01204 0.00633 -0.05760 -0.05064 2.04193 D12 -0.00012 0.00000 0.00001 0.00000 0.00001 -0.00011 Item Value Threshold Converged? Maximum Force 0.035031 0.000450 NO RMS Force 0.016217 0.000300 NO Maximum Displacement 0.175110 0.001800 NO RMS Displacement 0.100058 0.001200 NO Predicted change in Energy=-1.131966D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -4.273211 -3.899112 -1.669311 2 17 0 -4.272814 -3.898556 1.884237 3 17 0 -0.189629 0.184806 -1.669752 4 17 0 -0.189962 0.185169 1.883832 5 35 0 -0.818407 -3.269732 0.107224 6 35 0 -3.644391 -0.444110 0.106801 7 13 0 -1.030184 -0.655563 0.107081 8 13 0 -3.432609 -3.058258 0.107223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.553548 0.000000 3 Cl 5.775294 6.780640 0.000000 4 Cl 6.780789 5.774641 3.553584 0.000000 5 Br 3.935462 3.935241 3.935332 3.935432 0.000000 6 Br 3.935356 3.935402 3.935359 3.935340 3.996289 7 Al 4.918679 4.918326 2.137730 2.137673 2.622733 8 Al 2.137690 2.137715 4.918538 4.918426 2.622741 6 7 8 6 Br 0.000000 7 Al 2.622745 0.000000 8 Al 2.622712 3.397733 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 2.887826 0.000044 -1.776444 2 17 0 2.887151 -0.000069 1.777103 3 17 0 -2.887469 0.000258 -1.776886 4 17 0 -2.887490 -0.000235 1.776698 5 35 0 0.000028 1.998146 0.000090 6 35 0 -0.000029 -1.998142 -0.000333 7 13 0 -1.698876 0.000033 -0.000053 8 13 0 1.698856 -0.000041 0.000089 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4715428 0.2865697 0.2588845 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.6025310326 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.76D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\tk2016\3rdyearlab\TK_AlClBr_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000005 Ang= 0.00 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3081800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4481940162 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 3.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.002342771 -0.002344871 -0.015930042 2 17 -0.002339116 -0.002336705 0.015925590 3 17 0.002339178 0.002336777 -0.015919773 4 17 0.002343027 0.002345401 0.015934372 5 35 -0.011807189 0.011807487 -0.000001751 6 35 0.011807225 -0.011805821 0.000002826 7 13 -0.000928377 -0.000929106 -0.000016803 8 13 0.000928023 0.000926838 0.000005580 ------------------------------------------------------------------- Cartesian Forces: Max 0.015934372 RMS 0.008214915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015650038 RMS 0.008933180 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.10D-02 DEPred=-1.13D-02 R= 1.86D+00 TightC=F SS= 1.41D+00 RLast= 4.85D-01 DXNew= 8.4853D-01 1.4560D+00 Trust test= 1.86D+00 RLast= 4.85D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08481 0.11574 0.15642 0.16308 0.19172 Eigenvalues --- 0.20092 0.20105 0.20105 0.20105 0.20105 Eigenvalues --- 0.24123 0.87115 0.87115 0.87115 0.87689 Eigenvalues --- 1.18850 1.26995 1.32998 RFO step: Lambda=-7.58133951D-03 EMin= 8.48058886D-02 Quartic linear search produced a step of 0.69446. Iteration 1 RMS(Cart)= 0.09407140 RMS(Int)= 0.00392144 Iteration 2 RMS(Cart)= 0.00333029 RMS(Int)= 0.00208330 Iteration 3 RMS(Cart)= 0.00000794 RMS(Int)= 0.00208328 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00208328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03965 0.01508 0.06244 -0.00752 0.05492 4.09457 R2 4.03970 0.01508 0.06244 -0.00753 0.05491 4.09461 R3 4.03972 0.01507 0.06244 -0.00754 0.05490 4.09463 R4 4.03962 0.01509 0.06245 -0.00752 0.05493 4.09455 R5 4.95625 -0.00464 0.13415 -0.05969 0.07446 5.03071 R6 4.95626 -0.00464 0.13414 -0.05968 0.07446 5.03072 R7 4.95627 -0.00464 0.13415 -0.05968 0.07446 5.03073 R8 4.95621 -0.00464 0.13415 -0.05968 0.07446 5.03067 A1 1.40924 0.01565 0.04539 0.06222 0.10965 1.51889 A2 1.40925 0.01565 0.04539 0.06222 0.10965 1.51890 A3 1.96242 0.01145 0.06144 0.05146 0.11171 2.07412 A4 1.93920 0.00025 -0.00634 -0.00072 -0.01055 1.92865 A5 1.93921 0.00025 -0.00634 -0.00072 -0.01055 1.92866 A6 1.93931 0.00025 -0.00637 -0.00073 -0.01059 1.92872 A7 1.93923 0.00025 -0.00634 -0.00072 -0.01056 1.92868 A8 1.73234 -0.01565 -0.04539 -0.06222 -0.10965 1.62269 A9 1.96238 0.01146 0.06146 0.05146 0.11173 2.07411 A10 1.93931 0.00025 -0.00635 -0.00073 -0.01058 1.92874 A11 1.93925 0.00025 -0.00635 -0.00072 -0.01056 1.92869 A12 1.93913 0.00025 -0.00633 -0.00071 -0.01053 1.92860 A13 1.93927 0.00024 -0.00638 -0.00073 -0.01059 1.92868 A14 1.73235 -0.01565 -0.04539 -0.06222 -0.10965 1.62270 D1 -2.04220 0.00770 0.03517 0.03322 0.06644 -1.97576 D2 2.04205 -0.00771 -0.03518 -0.03323 -0.06646 1.97559 D3 -0.00011 0.00000 0.00001 0.00000 0.00001 -0.00010 D4 2.04230 -0.00771 -0.03520 -0.03323 -0.06648 1.97582 D5 -2.04203 0.00771 0.03519 0.03322 0.06646 -1.97557 D6 0.00011 0.00000 -0.00001 0.00000 -0.00001 0.00010 D7 2.04219 -0.00770 -0.03517 -0.03322 -0.06644 1.97575 D8 -2.04210 0.00771 0.03520 0.03323 0.06648 -1.97563 D9 0.00011 0.00000 -0.00001 0.00000 -0.00001 0.00010 D10 -2.04234 0.00771 0.03520 0.03324 0.06648 -1.97586 D11 2.04193 -0.00770 -0.03517 -0.03321 -0.06643 1.97550 D12 -0.00011 0.00000 0.00001 0.00000 0.00001 -0.00010 Item Value Threshold Converged? Maximum Force 0.015650 0.000450 NO RMS Force 0.008933 0.000300 NO Maximum Displacement 0.179186 0.001800 NO RMS Displacement 0.094827 0.001200 NO Predicted change in Energy=-6.665278D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -4.306986 -3.932940 -1.757927 2 17 0 -4.306650 -3.932321 1.972848 3 17 0 -0.155835 0.218626 -1.758361 4 17 0 -0.156140 0.218963 1.972422 5 35 0 -0.866148 -3.221989 0.107217 6 35 0 -3.596652 -0.491863 0.106824 7 13 0 -0.935396 -0.560752 0.107062 8 13 0 -3.527400 -3.153079 0.107250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.730775 0.000000 3 Cl 5.870906 6.955684 0.000000 4 Cl 6.955812 5.870255 3.730784 0.000000 5 Br 3.977885 3.977713 3.977782 3.977845 0.000000 6 Br 3.977798 3.977800 3.977805 3.977795 3.861248 7 Al 5.120298 5.119960 2.166782 2.166741 2.662137 8 Al 2.166753 2.166773 5.120190 5.120052 2.662144 6 7 8 6 Br 0.000000 7 Al 2.662148 0.000000 8 Al 2.662117 3.665876 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 2.935519 -0.000346 -1.865232 2 17 0 2.935060 0.000343 1.865543 3 17 0 -2.935387 -0.000223 -1.865327 4 17 0 -2.935195 0.000213 1.865457 5 35 0 0.000006 1.930628 -0.000379 6 35 0 0.000000 -1.930620 0.000149 7 13 0 -1.832944 0.000014 0.000032 8 13 0 1.832932 -0.000018 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4701080 0.2697980 0.2559192 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 136.2470210061 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.05D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\tk2016\3rdyearlab\TK_AlClBr_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000120 -0.000029 -0.000004 Ang= 0.01 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3081800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4579852364 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 3.7584 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000021282 -0.000022372 -0.004895267 2 17 -0.000020598 -0.000019194 0.004891172 3 17 0.000019521 0.000018842 -0.004888309 4 17 0.000022661 0.000022931 0.004898188 5 35 -0.011148600 0.011148141 -0.000001155 6 35 0.011148814 -0.011146633 0.000002709 7 13 -0.004497827 -0.004498634 -0.000011464 8 13 0.004497310 0.004496918 0.000004124 ------------------------------------------------------------------- Cartesian Forces: Max 0.011148814 RMS 0.005298627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007886820 RMS 0.004315556 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= -9.79D-03 DEPred=-6.67D-03 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 1.4270D+00 1.1365D+00 Trust test= 1.47D+00 RLast= 3.79D-01 DXMaxT set to 1.14D+00 ITU= 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07464 0.11574 0.12204 0.16535 0.19196 Eigenvalues --- 0.19196 0.19196 0.19196 0.20133 0.20592 Eigenvalues --- 0.24061 0.85770 0.87115 0.87115 0.87115 Eigenvalues --- 1.22046 1.25816 1.32998 RFO step: Lambda=-3.10939866D-03 EMin= 7.46443181D-02 Quartic linear search produced a step of 0.41910. Iteration 1 RMS(Cart)= 0.05182761 RMS(Int)= 0.00184228 Iteration 2 RMS(Cart)= 0.00147447 RMS(Int)= 0.00124810 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00124810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09457 0.00423 0.02302 -0.01534 0.00768 4.10225 R2 4.09461 0.00423 0.02301 -0.01534 0.00767 4.10228 R3 4.09463 0.00422 0.02301 -0.01535 0.00766 4.10229 R4 4.09455 0.00423 0.02302 -0.01533 0.00769 4.10223 R5 5.03071 -0.00789 0.03121 -0.06982 -0.03861 4.99210 R6 5.03072 -0.00789 0.03121 -0.06982 -0.03861 4.99211 R7 5.03073 -0.00789 0.03121 -0.06982 -0.03861 4.99212 R8 5.03067 -0.00789 0.03121 -0.06982 -0.03861 4.99206 A1 1.51889 0.00688 0.04595 0.02637 0.07349 1.59238 A2 1.51890 0.00688 0.04595 0.02637 0.07349 1.59239 A3 2.07412 0.00473 0.04682 0.01668 0.06274 2.13686 A4 1.92865 -0.00014 -0.00442 -0.00008 -0.00656 1.92209 A5 1.92866 -0.00014 -0.00442 -0.00009 -0.00656 1.92210 A6 1.92872 -0.00014 -0.00444 -0.00009 -0.00658 1.92214 A7 1.92868 -0.00014 -0.00442 -0.00008 -0.00657 1.92211 A8 1.62269 -0.00688 -0.04595 -0.02637 -0.07349 1.54920 A9 2.07411 0.00473 0.04682 0.01668 0.06274 2.13685 A10 1.92874 -0.00014 -0.00443 -0.00009 -0.00658 1.92215 A11 1.92869 -0.00014 -0.00443 -0.00008 -0.00657 1.92212 A12 1.92860 -0.00014 -0.00441 -0.00008 -0.00655 1.92205 A13 1.92868 -0.00014 -0.00444 -0.00008 -0.00658 1.92210 A14 1.62270 -0.00688 -0.04595 -0.02637 -0.07349 1.54921 D1 -1.97576 0.00314 0.02784 0.01142 0.03802 -1.93774 D2 1.97559 -0.00314 -0.02785 -0.01143 -0.03803 1.93756 D3 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D4 1.97582 -0.00314 -0.02786 -0.01143 -0.03804 1.93778 D5 -1.97557 0.00314 0.02785 0.01142 0.03802 -1.93755 D6 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D7 1.97575 -0.00314 -0.02784 -0.01142 -0.03802 1.93773 D8 -1.97563 0.00314 0.02786 0.01143 0.03804 -1.93759 D9 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D10 -1.97586 0.00314 0.02786 0.01143 0.03805 -1.93781 D11 1.97550 -0.00313 -0.02784 -0.01142 -0.03801 1.93750 D12 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.007887 0.000450 NO RMS Force 0.004316 0.000300 NO Maximum Displacement 0.110816 0.001800 NO RMS Displacement 0.051629 0.001200 NO Predicted change in Energy=-2.424422D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -4.305539 -3.931523 -1.795150 2 17 0 -4.305253 -3.930886 2.010062 3 17 0 -0.157268 0.217207 -1.795581 4 17 0 -0.157547 0.217534 2.009632 5 35 0 -0.924789 -3.163351 0.107210 6 35 0 -3.538013 -0.550503 0.106844 7 13 0 -0.896453 -0.521799 0.107050 8 13 0 -3.566345 -3.192036 0.107269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.805213 0.000000 3 Cl 5.866866 6.992523 0.000000 4 Cl 6.992630 5.866246 3.805213 0.000000 5 Br 3.954558 3.954427 3.954475 3.954523 0.000000 6 Br 3.954488 3.954477 3.954495 3.954495 3.695390 7 Al 5.183286 5.182976 2.170836 2.170809 2.641704 8 Al 2.170817 2.170831 5.183202 5.183054 2.641711 6 7 8 6 Br 0.000000 7 Al 2.641715 0.000000 8 Al 2.641685 3.776041 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 2.933487 -1.902464 -0.000594 2 17 0 2.933064 1.902749 0.000590 3 17 0 -2.933379 -1.902540 -0.000673 4 17 0 -2.933182 1.902672 0.000691 5 35 0 -0.000002 0.000527 -1.847699 6 35 0 0.000010 -0.000747 1.847691 7 13 0 -1.888024 0.000028 -0.000006 8 13 0 1.888016 0.000018 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4835296 0.2656814 0.2612164 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 136.4980495495 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.07D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\tk2016\3rdyearlab\TK_AlClBr_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707278 0.706936 -0.000002 0.000000 Ang= 89.97 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3081800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4611208118 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 3.7572 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000479838 -0.000480754 -0.002400684 2 17 -0.000479895 -0.000479112 0.002398040 3 17 0.000478983 0.000478806 -0.002396361 4 17 0.000480903 0.000481091 0.002402811 5 35 -0.005468598 0.005468454 -0.000000433 6 35 0.005468863 -0.005466915 0.000001752 7 13 -0.006409691 -0.006410739 -0.000007622 8 13 0.006409273 0.006409168 0.000002496 ------------------------------------------------------------------- Cartesian Forces: Max 0.006410739 RMS 0.003587105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005459159 RMS 0.002086240 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 7 8 9 DE= -3.14D-03 DEPred=-2.42D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 1.9114D+00 6.5444D-01 Trust test= 1.29D+00 RLast= 2.18D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07439 0.10239 0.11574 0.17135 0.18604 Eigenvalues --- 0.18604 0.18604 0.18604 0.20699 0.20922 Eigenvalues --- 0.24814 0.83794 0.87115 0.87115 0.87115 Eigenvalues --- 1.23466 1.24648 1.32998 RFO step: Lambda=-6.98390404D-04 EMin= 7.43904248D-02 Quartic linear search produced a step of 0.31102. Iteration 1 RMS(Cart)= 0.02010404 RMS(Int)= 0.00022866 Iteration 2 RMS(Cart)= 0.00014452 RMS(Int)= 0.00021398 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00021398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10225 0.00243 0.00239 -0.00821 -0.00582 4.09643 R2 4.10228 0.00243 0.00239 -0.00822 -0.00583 4.09645 R3 4.10229 0.00243 0.00238 -0.00822 -0.00583 4.09645 R4 4.10223 0.00243 0.00239 -0.00821 -0.00582 4.09642 R5 4.99210 -0.00546 -0.01201 -0.03699 -0.04900 4.94310 R6 4.99211 -0.00546 -0.01201 -0.03699 -0.04900 4.94311 R7 4.99212 -0.00546 -0.01201 -0.03699 -0.04900 4.94312 R8 4.99206 -0.00546 -0.01201 -0.03699 -0.04900 4.94307 A1 1.59238 0.00014 0.02286 -0.00754 0.01551 1.60789 A2 1.59239 0.00014 0.02286 -0.00754 0.01551 1.60790 A3 2.13686 0.00111 0.01951 -0.00461 0.01478 2.15164 A4 1.92209 -0.00034 -0.00204 0.00019 -0.00220 1.91988 A5 1.92210 -0.00034 -0.00204 0.00019 -0.00220 1.91989 A6 1.92214 -0.00035 -0.00205 0.00019 -0.00221 1.91993 A7 1.92211 -0.00034 -0.00204 0.00019 -0.00221 1.91990 A8 1.54920 -0.00014 -0.02286 0.00754 -0.01551 1.53369 A9 2.13685 0.00111 0.01951 -0.00462 0.01478 2.15163 A10 1.92215 -0.00035 -0.00205 0.00018 -0.00222 1.91994 A11 1.92212 -0.00034 -0.00204 0.00019 -0.00221 1.91991 A12 1.92205 -0.00034 -0.00204 0.00019 -0.00220 1.91985 A13 1.92210 -0.00034 -0.00205 0.00019 -0.00220 1.91990 A14 1.54921 -0.00014 -0.02286 0.00754 -0.01551 1.53370 D1 -1.93774 0.00046 0.01182 -0.00312 0.00848 -1.92926 D2 1.93756 -0.00046 -0.01183 0.00312 -0.00848 1.92908 D3 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D4 1.93778 -0.00046 -0.01183 0.00312 -0.00849 1.92929 D5 -1.93755 0.00046 0.01183 -0.00312 0.00848 -1.92907 D6 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D7 1.93773 -0.00046 -0.01182 0.00312 -0.00848 1.92925 D8 -1.93759 0.00046 0.01183 -0.00312 0.00849 -1.92910 D9 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D10 -1.93781 0.00046 0.01183 -0.00312 0.00850 -1.92932 D11 1.93750 -0.00046 -0.01182 0.00313 -0.00847 1.92902 D12 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.005459 0.000450 NO RMS Force 0.002086 0.000300 NO Maximum Displacement 0.043684 0.001800 NO RMS Displacement 0.020151 0.001200 NO Predicted change in Energy=-5.672324D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -4.291419 -3.917416 -1.800113 2 17 0 -4.291162 -3.916779 2.015018 3 17 0 -0.171379 0.203101 -1.800541 4 17 0 -0.171645 0.203424 2.014589 5 35 0 -0.947906 -3.140236 0.107207 6 35 0 -3.514896 -0.573616 0.106853 7 13 0 -0.899563 -0.524908 0.107046 8 13 0 -3.563236 -3.188926 0.107276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.815130 0.000000 3 Cl 5.826953 6.964517 0.000000 4 Cl 6.964611 5.826361 3.815130 0.000000 5 Br 3.926952 3.926846 3.926882 3.926926 0.000000 6 Br 3.926895 3.926884 3.926901 3.926904 3.630011 7 Al 5.162466 5.162179 2.167749 2.167730 2.615775 8 Al 2.167735 2.167746 5.162394 5.162245 2.615784 6 7 8 6 Br 0.000000 7 Al 2.615787 0.000000 8 Al 2.615757 3.767247 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 2.913524 -1.907431 -0.000165 2 17 0 2.913129 1.907699 0.000159 3 17 0 -2.913430 -1.907497 -0.000228 4 17 0 -2.913232 1.907633 0.000245 5 35 0 -0.000003 0.000096 -1.815009 6 35 0 0.000010 -0.000311 1.815002 7 13 0 -1.883627 0.000026 -0.000005 8 13 0 1.883620 0.000021 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4911685 0.2677317 0.2661842 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.2813842546 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.01D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\tk2016\3rdyearlab\TK_AlClBr_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000116 0.000000 0.000001 Ang= 0.01 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3081800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4618383947 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 3.7544 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.001087866 -0.001088803 -0.002914775 2 17 -0.001087898 -0.001087264 0.002913099 3 17 0.001087369 0.001087255 -0.002911874 4 17 0.001088491 0.001088886 0.002916412 5 35 -0.001819338 0.001819514 0.000000040 6 35 0.001819586 -0.001817947 0.000000983 7 13 -0.005721276 -0.005722187 -0.000005593 8 13 0.005720932 0.005720545 0.000001708 ------------------------------------------------------------------- Cartesian Forces: Max 0.005722187 RMS 0.002795850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003297728 RMS 0.001599691 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 7 8 9 10 DE= -7.18D-04 DEPred=-5.67D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 1.9114D+00 3.2523D-01 Trust test= 1.27D+00 RLast= 1.08D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06039 0.09917 0.11574 0.17268 0.18479 Eigenvalues --- 0.18479 0.18479 0.18479 0.20817 0.20995 Eigenvalues --- 0.25385 0.80601 0.87115 0.87115 0.87115 Eigenvalues --- 1.23608 1.24248 1.32998 RFO step: Lambda=-2.11711005D-04 EMin= 6.03877118D-02 Quartic linear search produced a step of 0.40529. Iteration 1 RMS(Cart)= 0.01425592 RMS(Int)= 0.00001708 Iteration 2 RMS(Cart)= 0.00002450 RMS(Int)= 0.00001155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09643 0.00330 -0.00236 0.00040 -0.00196 4.09447 R2 4.09645 0.00329 -0.00236 0.00040 -0.00196 4.09448 R3 4.09645 0.00329 -0.00236 0.00040 -0.00197 4.09449 R4 4.09642 0.00330 -0.00236 0.00040 -0.00195 4.09446 R5 4.94310 -0.00270 -0.01986 -0.01093 -0.03079 4.91231 R6 4.94311 -0.00270 -0.01986 -0.01093 -0.03078 4.91233 R7 4.94312 -0.00270 -0.01986 -0.01093 -0.03078 4.91234 R8 4.94307 -0.00270 -0.01986 -0.01093 -0.03078 4.91228 A1 1.60789 -0.00180 0.00629 -0.01139 -0.00509 1.60281 A2 1.60790 -0.00180 0.00629 -0.01139 -0.00509 1.60281 A3 2.15164 0.00009 0.00599 -0.00463 0.00136 2.15299 A4 1.91988 -0.00034 -0.00089 -0.00043 -0.00135 1.91854 A5 1.91989 -0.00034 -0.00089 -0.00044 -0.00135 1.91854 A6 1.91993 -0.00035 -0.00090 -0.00044 -0.00135 1.91858 A7 1.91990 -0.00034 -0.00089 -0.00044 -0.00135 1.91855 A8 1.53369 0.00180 -0.00629 0.01139 0.00509 1.53878 A9 2.15163 0.00009 0.00599 -0.00463 0.00135 2.15299 A10 1.91994 -0.00035 -0.00090 -0.00044 -0.00136 1.91858 A11 1.91991 -0.00034 -0.00089 -0.00044 -0.00135 1.91856 A12 1.91985 -0.00034 -0.00089 -0.00043 -0.00134 1.91851 A13 1.91990 -0.00034 -0.00089 -0.00043 -0.00135 1.91855 A14 1.53370 0.00180 -0.00629 0.01139 0.00509 1.53879 D1 -1.92926 -0.00027 0.00344 -0.00376 -0.00033 -1.92959 D2 1.92908 0.00027 -0.00344 0.00376 0.00033 1.92941 D3 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D4 1.92929 0.00027 -0.00344 0.00376 0.00033 1.92962 D5 -1.92907 -0.00027 0.00344 -0.00376 -0.00034 -1.92940 D6 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D7 1.92925 0.00027 -0.00344 0.00376 0.00034 1.92959 D8 -1.92910 -0.00027 0.00344 -0.00376 -0.00033 -1.92943 D9 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D10 -1.92932 -0.00027 0.00344 -0.00375 -0.00032 -1.92964 D11 1.92902 0.00027 -0.00343 0.00377 0.00034 1.92937 D12 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.003298 0.000450 NO RMS Force 0.001600 0.000300 NO Maximum Displacement 0.024222 0.001800 NO RMS Displacement 0.014241 0.001200 NO Predicted change in Energy=-1.794412D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -4.278601 -3.904609 -1.799898 2 17 0 -4.278369 -3.903973 2.014799 3 17 0 -0.184190 0.190297 -1.800326 4 17 0 -0.184446 0.190612 2.014372 5 35 0 -0.952535 -3.135607 0.107207 6 35 0 -3.510267 -0.578243 0.106859 7 13 0 -0.911107 -0.536453 0.107042 8 13 0 -3.551693 -3.177381 0.107280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.814697 0.000000 3 Cl 5.790722 6.934013 0.000000 4 Cl 6.934090 5.790150 3.814699 0.000000 5 Br 3.910387 3.910302 3.910329 3.910368 0.000000 6 Br 3.910341 3.910332 3.910346 3.910350 3.616919 7 Al 5.130391 5.130125 2.166709 2.166696 2.599484 8 Al 2.166699 2.166708 5.130331 5.130179 2.599493 6 7 8 6 Br 0.000000 7 Al 2.599497 0.000000 8 Al 2.599468 3.734595 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 2.895400 -1.907222 -0.000112 2 17 0 2.895032 1.907475 0.000105 3 17 0 -2.895321 -1.907278 -0.000160 4 17 0 -2.895118 1.907421 0.000176 5 35 0 -0.000003 0.000037 -1.808462 6 35 0 0.000009 -0.000246 1.808457 7 13 0 -1.867301 0.000024 -0.000005 8 13 0 1.867294 0.000022 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4930177 0.2703287 0.2692708 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.8020383126 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.95D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\tk2016\3rdyearlab\TK_AlClBr_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000000 0.000001 Ang= 0.00 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3081800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4620777148 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 3.7528 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.001296286 -0.001297191 -0.003211755 2 17 -0.001296272 -0.001295688 0.003210668 3 17 0.001296018 0.001295891 -0.003209778 4 17 0.001296614 0.001297109 0.003212938 5 35 -0.000296327 0.000296600 0.000000202 6 35 0.000296550 -0.000295063 0.000000623 7 13 -0.004297586 -0.004298239 -0.000004129 8 13 0.004297289 0.004296581 0.000001231 ------------------------------------------------------------------- Cartesian Forces: Max 0.004298239 RMS 0.002317654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003698450 RMS 0.001425251 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 7 8 9 10 11 DE= -2.39D-04 DEPred=-1.79D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 6.27D-02 DXNew= 1.9114D+00 1.8804D-01 Trust test= 1.33D+00 RLast= 6.27D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05530 0.08721 0.11574 0.17240 0.18514 Eigenvalues --- 0.18514 0.18514 0.18514 0.20792 0.20981 Eigenvalues --- 0.23794 0.72042 0.87115 0.87115 0.87115 Eigenvalues --- 1.23418 1.24230 1.32998 RFO step: Lambda=-1.12060987D-04 EMin= 5.52987835D-02 Quartic linear search produced a step of 0.56468. Iteration 1 RMS(Cart)= 0.01099670 RMS(Int)= 0.00001983 Iteration 2 RMS(Cart)= 0.00002409 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09447 0.00370 -0.00111 0.00481 0.00371 4.09818 R2 4.09448 0.00370 -0.00111 0.00481 0.00370 4.09819 R3 4.09449 0.00370 -0.00111 0.00481 0.00370 4.09819 R4 4.09446 0.00370 -0.00110 0.00482 0.00371 4.09817 R5 4.91231 -0.00101 -0.01738 -0.00019 -0.01758 4.89474 R6 4.91233 -0.00101 -0.01738 -0.00019 -0.01758 4.89475 R7 4.91234 -0.00101 -0.01738 -0.00019 -0.01758 4.89476 R8 4.91228 -0.00101 -0.01738 -0.00019 -0.01758 4.89471 A1 1.60281 -0.00151 -0.00287 -0.00584 -0.00871 1.59409 A2 1.60281 -0.00151 -0.00287 -0.00584 -0.00871 1.59410 A3 2.15299 -0.00016 0.00077 -0.00107 -0.00031 2.15269 A4 1.91854 -0.00021 -0.00076 -0.00066 -0.00142 1.91711 A5 1.91854 -0.00021 -0.00076 -0.00066 -0.00143 1.91712 A6 1.91858 -0.00021 -0.00076 -0.00067 -0.00144 1.91714 A7 1.91855 -0.00021 -0.00076 -0.00067 -0.00143 1.91712 A8 1.53878 0.00151 0.00287 0.00584 0.00871 1.54749 A9 2.15299 -0.00016 0.00076 -0.00107 -0.00031 2.15268 A10 1.91858 -0.00021 -0.00077 -0.00067 -0.00144 1.91714 A11 1.91856 -0.00021 -0.00076 -0.00067 -0.00143 1.91713 A12 1.91851 -0.00021 -0.00076 -0.00066 -0.00142 1.91709 A13 1.91855 -0.00021 -0.00076 -0.00067 -0.00143 1.91712 A14 1.53879 0.00151 0.00287 0.00584 0.00871 1.54750 D1 -1.92959 -0.00032 -0.00019 -0.00141 -0.00160 -1.93119 D2 1.92941 0.00032 0.00019 0.00141 0.00160 1.93101 D3 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D4 1.92962 0.00032 0.00019 0.00141 0.00159 1.93121 D5 -1.92940 -0.00032 -0.00019 -0.00141 -0.00160 -1.93100 D6 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D7 1.92959 0.00032 0.00019 0.00141 0.00160 1.93119 D8 -1.92943 -0.00032 -0.00019 -0.00141 -0.00159 -1.93102 D9 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D10 -1.92964 -0.00032 -0.00018 -0.00140 -0.00158 -1.93122 D11 1.92937 0.00032 0.00019 0.00142 0.00161 1.93098 D12 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.003698 0.000450 NO RMS Force 0.001425 0.000300 NO Maximum Displacement 0.019442 0.001800 NO RMS Displacement 0.010984 0.001200 NO Predicted change in Energy=-9.417865D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -4.269165 -3.895185 -1.801468 2 17 0 -4.268961 -3.894550 2.016366 3 17 0 -0.193617 0.180879 -1.801898 4 17 0 -0.193862 0.181183 2.015939 5 35 0 -0.951392 -3.136749 0.107208 6 35 0 -3.511411 -0.577099 0.106866 7 13 0 -0.921394 -0.546741 0.107036 8 13 0 -3.541406 -3.167093 0.107286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.817834 0.000000 3 Cl 5.764060 6.913515 0.000000 4 Cl 6.913571 5.763508 3.817837 0.000000 5 Br 3.902036 3.901976 3.901995 3.902022 0.000000 6 Br 3.902003 3.901994 3.902007 3.902009 3.620153 7 Al 5.105099 5.104858 2.168667 2.168660 2.590183 8 Al 2.168661 2.168667 5.105055 5.104895 2.590192 6 7 8 6 Br 0.000000 7 Al 2.590195 0.000000 8 Al 2.590167 3.705497 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 2.882058 -1.908801 -0.000071 2 17 0 2.881723 1.909033 0.000064 3 17 0 -2.882001 -1.908842 -0.000102 4 17 0 -2.881785 1.908995 0.000116 5 35 0 -0.000003 -0.000011 -1.810079 6 35 0 0.000009 -0.000192 1.810074 7 13 0 -1.852752 0.000022 -0.000005 8 13 0 1.852745 0.000022 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4921722 0.2721999 0.2711148 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.0572043416 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.92D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\tk2016\3rdyearlab\TK_AlClBr_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000000 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3081800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4622117439 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 3.7524 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.001167819 -0.001168550 -0.002771901 2 17 -0.001167799 -0.001167340 0.002771249 3 17 0.001167727 0.001167627 -0.002770744 4 17 0.001167949 0.001168393 0.002772574 5 35 0.000264561 -0.000264316 0.000000274 6 35 -0.000264355 0.000265767 0.000000422 7 13 -0.002751180 -0.002751550 -0.000002652 8 13 0.002750915 0.002749969 0.000000777 ------------------------------------------------------------------- Cartesian Forces: Max 0.002772574 RMS 0.001734330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003224477 RMS 0.001141916 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 7 8 9 10 11 12 DE= -1.34D-04 DEPred=-9.42D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 4.04D-02 DXNew= 1.9114D+00 1.2117D-01 Trust test= 1.42D+00 RLast= 4.04D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05972 0.08449 0.11574 0.17186 0.18576 Eigenvalues --- 0.18576 0.18576 0.18576 0.20668 0.20744 Eigenvalues --- 0.20954 0.53095 0.87115 0.87115 0.87115 Eigenvalues --- 1.23202 1.24312 1.32998 RFO step: Lambda=-7.53308922D-05 EMin= 5.97244435D-02 Quartic linear search produced a step of 0.78993. Iteration 1 RMS(Cart)= 0.00844008 RMS(Int)= 0.00001895 Iteration 2 RMS(Cart)= 0.00001656 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09818 0.00322 0.00293 0.00532 0.00825 4.10643 R2 4.09819 0.00322 0.00293 0.00532 0.00824 4.10643 R3 4.09819 0.00322 0.00292 0.00532 0.00824 4.10643 R4 4.09817 0.00322 0.00293 0.00532 0.00825 4.10643 R5 4.89474 -0.00008 -0.01389 0.00466 -0.00923 4.88551 R6 4.89475 -0.00008 -0.01388 0.00466 -0.00923 4.88553 R7 4.89476 -0.00008 -0.01389 0.00466 -0.00923 4.88553 R8 4.89471 -0.00008 -0.01388 0.00466 -0.00922 4.88548 A1 1.59409 -0.00074 -0.00688 -0.00220 -0.00908 1.58501 A2 1.59410 -0.00074 -0.00688 -0.00220 -0.00908 1.58502 A3 2.15269 -0.00026 -0.00024 -0.00066 -0.00091 2.15178 A4 1.91711 -0.00004 -0.00113 -0.00016 -0.00129 1.91582 A5 1.91712 -0.00004 -0.00113 -0.00017 -0.00130 1.91582 A6 1.91714 -0.00004 -0.00113 -0.00017 -0.00131 1.91583 A7 1.91712 -0.00004 -0.00113 -0.00017 -0.00130 1.91582 A8 1.54749 0.00074 0.00688 0.00220 0.00908 1.55658 A9 2.15268 -0.00026 -0.00024 -0.00066 -0.00091 2.15177 A10 1.91714 -0.00004 -0.00114 -0.00017 -0.00131 1.91583 A11 1.91713 -0.00004 -0.00113 -0.00017 -0.00130 1.91583 A12 1.91709 -0.00004 -0.00112 -0.00016 -0.00129 1.91580 A13 1.91712 -0.00004 -0.00113 -0.00017 -0.00130 1.91582 A14 1.54750 0.00074 0.00688 0.00220 0.00908 1.55658 D1 -1.93119 -0.00023 -0.00126 -0.00063 -0.00189 -1.93308 D2 1.93101 0.00023 0.00126 0.00063 0.00189 1.93290 D3 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00009 D4 1.93121 0.00023 0.00126 0.00063 0.00188 1.93310 D5 -1.93100 -0.00023 -0.00126 -0.00063 -0.00190 -1.93290 D6 0.00010 0.00000 0.00000 0.00000 0.00000 0.00009 D7 1.93119 0.00023 0.00126 0.00063 0.00189 1.93308 D8 -1.93102 -0.00023 -0.00126 -0.00063 -0.00189 -1.93291 D9 0.00010 0.00000 0.00000 0.00000 0.00000 0.00009 D10 -1.93122 -0.00023 -0.00125 -0.00063 -0.00187 -1.93309 D11 1.93098 0.00023 0.00127 0.00064 0.00191 1.93288 D12 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00009 Item Value Threshold Converged? Maximum Force 0.003224 0.000450 NO RMS Force 0.001142 0.000300 NO Maximum Displacement 0.015655 0.001800 NO RMS Displacement 0.008434 0.001200 NO Predicted change in Energy=-7.080505D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -4.262943 -3.888981 -1.804841 2 17 0 -4.262776 -3.888345 2.019737 3 17 0 -0.199827 0.174680 -1.805274 4 17 0 -0.200060 0.174971 2.019307 5 35 0 -0.947879 -3.140261 0.107211 6 35 0 -3.514923 -0.573586 0.106874 7 13 0 -0.929678 -0.555025 0.107029 8 13 0 -3.533122 -3.158809 0.107293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.824578 0.000000 3 Cl 5.746499 6.902640 0.000000 4 Cl 6.902669 5.745972 3.824581 0.000000 5 Br 3.899509 3.899478 3.899489 3.899501 0.000000 6 Br 3.899491 3.899481 3.899497 3.899495 3.630088 7 Al 5.087354 5.087143 2.173029 2.173027 2.585300 8 Al 2.173027 2.173030 5.087329 5.087159 2.585310 6 7 8 6 Br 0.000000 7 Al 2.585312 0.000000 8 Al 2.585287 3.682067 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 2.873264 -1.912186 -0.000025 2 17 0 2.872969 1.912392 0.000017 3 17 0 -2.873235 -1.912209 -0.000033 4 17 0 -2.873003 1.912373 0.000047 5 35 0 -0.000004 -0.000066 -1.815046 6 35 0 0.000008 -0.000129 1.815042 7 13 0 -1.841037 0.000020 -0.000004 8 13 0 1.841030 0.000021 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4899560 0.2733181 0.2720716 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.1169791406 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.90D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\tk2016\3rdyearlab\TK_AlClBr_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000000 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3081800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4623073741 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 3.7526 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000785572 -0.000785994 -0.001733551 2 17 -0.000785551 -0.000785304 0.001733258 3 17 0.000785609 0.000785561 -0.001733181 4 17 0.000785556 0.000785846 0.001733675 5 35 0.000306379 -0.000306237 0.000000303 6 35 -0.000306182 0.000307543 0.000000297 7 13 -0.001155606 -0.001155677 -0.000001098 8 13 0.001155366 0.001154262 0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.001733675 RMS 0.000971913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002053399 RMS 0.000724264 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -9.56D-05 DEPred=-7.08D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 1.9114D+00 9.4213D-02 Trust test= 1.35D+00 RLast= 3.14D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06453 0.08832 0.11574 0.16417 0.17129 Eigenvalues --- 0.18642 0.18642 0.18642 0.18642 0.20693 Eigenvalues --- 0.20924 0.36673 0.87115 0.87115 0.87115 Eigenvalues --- 1.23005 1.24426 1.32998 RFO step: Lambda=-4.14978478D-05 EMin= 6.45281726D-02 Quartic linear search produced a step of 0.57143. Iteration 1 RMS(Cart)= 0.00319736 RMS(Int)= 0.00000330 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10643 0.00205 0.00471 0.00376 0.00848 4.11490 R2 4.10643 0.00205 0.00471 0.00376 0.00847 4.11491 R3 4.10643 0.00205 0.00471 0.00376 0.00847 4.11490 R4 4.10643 0.00205 0.00472 0.00376 0.00848 4.11490 R5 4.88551 0.00036 -0.00527 0.00666 0.00139 4.88690 R6 4.88553 0.00036 -0.00527 0.00666 0.00139 4.88692 R7 4.88553 0.00036 -0.00527 0.00666 0.00139 4.88692 R8 4.88548 0.00036 -0.00527 0.00667 0.00140 4.88688 A1 1.58501 0.00012 -0.00519 0.00152 -0.00367 1.58135 A2 1.58502 0.00012 -0.00519 0.00152 -0.00367 1.58135 A3 2.15178 -0.00031 -0.00052 -0.00018 -0.00071 2.15107 A4 1.91582 0.00012 -0.00074 0.00033 -0.00041 1.91541 A5 1.91582 0.00012 -0.00074 0.00033 -0.00041 1.91541 A6 1.91583 0.00012 -0.00075 0.00033 -0.00042 1.91541 A7 1.91582 0.00012 -0.00075 0.00033 -0.00042 1.91540 A8 1.55658 -0.00012 0.00519 -0.00152 0.00367 1.56024 A9 2.15177 -0.00031 -0.00052 -0.00018 -0.00071 2.15107 A10 1.91583 0.00012 -0.00075 0.00033 -0.00042 1.91541 A11 1.91583 0.00012 -0.00074 0.00033 -0.00042 1.91542 A12 1.91580 0.00012 -0.00074 0.00033 -0.00041 1.91540 A13 1.91582 0.00012 -0.00074 0.00033 -0.00042 1.91541 A14 1.55658 -0.00012 0.00519 -0.00152 0.00367 1.56025 D1 -1.93308 -0.00010 -0.00108 0.00018 -0.00089 -1.93397 D2 1.93290 0.00010 0.00108 -0.00018 0.00090 1.93379 D3 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D4 1.93310 0.00010 0.00108 -0.00019 0.00089 1.93398 D5 -1.93290 -0.00010 -0.00108 0.00018 -0.00090 -1.93380 D6 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D7 1.93308 0.00010 0.00108 -0.00018 0.00090 1.93398 D8 -1.93291 -0.00010 -0.00108 0.00018 -0.00089 -1.93380 D9 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D10 -1.93309 -0.00010 -0.00107 0.00019 -0.00088 -1.93398 D11 1.93288 0.00010 0.00109 -0.00018 0.00091 1.93379 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 Item Value Threshold Converged? Maximum Force 0.002053 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.006776 0.001800 NO RMS Displacement 0.003197 0.001200 NO Predicted change in Energy=-3.527738D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -4.262930 -3.888981 -1.808424 2 17 0 -4.262789 -3.888345 2.023318 3 17 0 -0.199832 0.174685 -1.808860 4 17 0 -0.200055 0.174966 2.022885 5 35 0 -0.945128 -3.143011 0.107215 6 35 0 -3.517674 -0.570836 0.106880 7 13 0 -0.931662 -0.557009 0.107023 8 13 0 -3.531138 -3.156826 0.107298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.831741 0.000000 3 Cl 5.746490 6.906621 0.000000 4 Cl 6.906630 5.745982 3.831745 0.000000 5 Br 3.903069 3.903056 3.903065 3.903063 0.000000 6 Br 3.903061 3.903049 3.903068 3.903062 3.637867 7 Al 5.086091 5.085901 2.177512 2.177513 2.586037 8 Al 2.177512 2.177514 5.086081 5.085904 2.586046 6 7 8 6 Br 0.000000 7 Al 2.586049 0.000000 8 Al 2.586025 3.676455 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 2.873249 -1.915779 0.000006 2 17 0 2.872985 1.915963 -0.000015 3 17 0 -2.873241 -1.915787 0.000015 4 17 0 -2.872997 1.915958 -0.000001 5 35 0 -0.000004 -0.000103 -1.818936 6 35 0 0.000009 -0.000084 1.818932 7 13 0 -1.838231 0.000019 -0.000004 8 13 0 1.838224 0.000020 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4879931 0.2731171 0.2718267 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.9804878093 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.90D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\tk2016\3rdyearlab\TK_AlClBr_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000000 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3081800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4623535537 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 3.7534 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000364913 -0.000365046 -0.000645529 2 17 -0.000364893 -0.000364847 0.000645398 3 17 0.000364981 0.000364979 -0.000645589 4 17 0.000364858 0.000364982 0.000645334 5 35 -0.000001731 0.000001766 0.000000288 6 35 0.000001931 -0.000000597 0.000000267 7 13 -0.000295008 -0.000294905 -0.000000145 8 13 0.000294775 0.000293669 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645589 RMS 0.000358182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000813327 RMS 0.000352058 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -4.62D-05 DEPred=-3.53D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 1.9114D+00 5.6730D-02 Trust test= 1.31D+00 RLast= 1.89D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05853 0.09043 0.11574 0.14348 0.17104 Eigenvalues --- 0.18668 0.18668 0.18668 0.18668 0.20671 Eigenvalues --- 0.20911 0.28308 0.87115 0.87115 0.87115 Eigenvalues --- 1.22942 1.24488 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-9.34738192D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44797 -0.44797 Iteration 1 RMS(Cart)= 0.00338769 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11490 0.00081 0.00380 0.00071 0.00451 4.11941 R2 4.11491 0.00081 0.00380 0.00071 0.00451 4.11941 R3 4.11490 0.00081 0.00380 0.00071 0.00451 4.11941 R4 4.11490 0.00081 0.00380 0.00071 0.00451 4.11941 R5 4.88690 0.00022 0.00062 0.00308 0.00371 4.89061 R6 4.88692 0.00022 0.00062 0.00308 0.00371 4.89063 R7 4.88692 0.00022 0.00062 0.00308 0.00371 4.89063 R8 4.88688 0.00022 0.00062 0.00308 0.00371 4.89059 A1 1.58135 0.00048 -0.00164 0.00329 0.00165 1.58299 A2 1.58135 0.00048 -0.00164 0.00329 0.00165 1.58300 A3 2.15107 -0.00030 -0.00032 -0.00010 -0.00042 2.15065 A4 1.91541 0.00018 -0.00018 0.00062 0.00043 1.91584 A5 1.91541 0.00018 -0.00018 0.00062 0.00043 1.91584 A6 1.91541 0.00018 -0.00019 0.00062 0.00043 1.91584 A7 1.91540 0.00018 -0.00019 0.00062 0.00043 1.91583 A8 1.56024 -0.00048 0.00164 -0.00329 -0.00165 1.55859 A9 2.15107 -0.00030 -0.00032 -0.00010 -0.00041 2.15065 A10 1.91541 0.00018 -0.00019 0.00062 0.00043 1.91584 A11 1.91542 0.00018 -0.00019 0.00062 0.00043 1.91585 A12 1.91540 0.00018 -0.00018 0.00062 0.00043 1.91583 A13 1.91541 0.00018 -0.00019 0.00062 0.00043 1.91584 A14 1.56025 -0.00048 0.00164 -0.00329 -0.00165 1.55860 D1 -1.93397 -0.00004 -0.00040 0.00051 0.00011 -1.93386 D2 1.93379 0.00004 0.00040 -0.00051 -0.00011 1.93368 D3 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 D4 1.93398 0.00004 0.00040 -0.00051 -0.00012 1.93387 D5 -1.93380 -0.00004 -0.00040 0.00051 0.00011 -1.93369 D6 0.00009 0.00000 0.00000 0.00000 0.00000 0.00008 D7 1.93398 0.00004 0.00040 -0.00051 -0.00011 1.93387 D8 -1.93380 -0.00004 -0.00040 0.00051 0.00011 -1.93369 D9 0.00009 0.00000 0.00000 0.00000 0.00000 0.00008 D10 -1.93398 -0.00004 -0.00040 0.00051 0.00012 -1.93386 D11 1.93379 0.00004 0.00041 -0.00051 -0.00011 1.93369 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000813 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.005925 0.001800 NO RMS Displacement 0.003389 0.001200 NO Predicted change in Energy=-1.095026D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -4.266053 -3.892109 -1.810309 2 17 0 -4.265925 -3.891475 2.025201 3 17 0 -0.196705 0.177815 -1.810746 4 17 0 -0.196922 0.178094 2.024766 5 35 0 -0.945225 -3.142914 0.107218 6 35 0 -3.517577 -0.570932 0.106885 7 13 0 -0.929616 -0.554963 0.107020 8 13 0 -3.533183 -3.158873 0.107300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.835510 0.000000 3 Cl 5.755335 6.916080 0.000000 4 Cl 6.916081 5.754839 3.835512 0.000000 5 Br 3.907185 3.907179 3.907187 3.907179 0.000000 6 Br 3.907181 3.907169 3.907189 3.907180 3.637593 7 Al 5.093575 5.093396 2.179897 2.179900 2.587998 8 Al 2.179898 2.179899 5.093572 5.093394 2.588008 6 7 8 6 Br 0.000000 7 Al 2.588010 0.000000 8 Al 2.587987 3.682242 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 2.877667 -1.917668 0.000015 2 17 0 2.877418 1.917841 -0.000023 3 17 0 -2.877668 -1.917670 0.000029 4 17 0 -2.877421 1.917842 -0.000015 5 35 0 -0.000005 -0.000112 -1.818799 6 35 0 0.000009 -0.000070 1.818795 7 13 0 -1.841124 0.000018 -0.000004 8 13 0 1.841118 0.000019 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4875545 0.2723598 0.2712350 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.8372904883 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.91D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\tk2016\3rdyearlab\TK_AlClBr_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000000 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3081800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4623670879 A.U. after 7 cycles NFock= 7 Conv=0.12D-08 -V/T= 3.7540 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000131716 -0.000131710 -0.000056581 2 17 -0.000131714 -0.000131762 0.000056487 3 17 0.000131772 0.000131791 -0.000056757 4 17 0.000131686 0.000131717 0.000056314 5 35 -0.000150119 0.000150107 0.000000268 6 35 0.000150321 -0.000149028 0.000000257 7 13 -0.000126921 -0.000126769 0.000000162 8 13 0.000126692 0.000125654 -0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150321 RMS 0.000112825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317260 RMS 0.000156661 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -1.35D-05 DEPred=-1.10D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-02 DXNew= 1.9114D+00 3.6626D-02 Trust test= 1.24D+00 RLast= 1.22D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05689 0.08395 0.11574 0.14439 0.17113 Eigenvalues --- 0.18657 0.18657 0.18657 0.18657 0.20679 Eigenvalues --- 0.20915 0.23653 0.87115 0.87115 0.87115 Eigenvalues --- 1.22984 1.24474 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-1.88306492D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54820 -0.72969 0.18149 Iteration 1 RMS(Cart)= 0.00271489 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11941 0.00014 0.00093 0.00017 0.00110 4.12051 R2 4.11941 0.00014 0.00093 0.00017 0.00110 4.12052 R3 4.11941 0.00014 0.00093 0.00017 0.00110 4.12051 R4 4.11941 0.00014 0.00093 0.00017 0.00110 4.12052 R5 4.89061 -0.00001 0.00178 -0.00087 0.00091 4.89152 R6 4.89063 -0.00001 0.00178 -0.00087 0.00091 4.89154 R7 4.89063 -0.00001 0.00178 -0.00087 0.00091 4.89154 R8 4.89059 0.00000 0.00178 -0.00087 0.00091 4.89150 A1 1.58299 0.00032 0.00157 0.00027 0.00183 1.58483 A2 1.58300 0.00032 0.00157 0.00027 0.00183 1.58483 A3 2.15065 -0.00028 -0.00010 -0.00149 -0.00159 2.14907 A4 1.91584 0.00015 0.00031 0.00054 0.00085 1.91670 A5 1.91584 0.00015 0.00031 0.00054 0.00085 1.91669 A6 1.91584 0.00015 0.00031 0.00054 0.00085 1.91669 A7 1.91583 0.00015 0.00031 0.00054 0.00085 1.91668 A8 1.55859 -0.00032 -0.00157 -0.00027 -0.00183 1.55676 A9 2.15065 -0.00028 -0.00010 -0.00149 -0.00159 2.14906 A10 1.91584 0.00015 0.00031 0.00054 0.00085 1.91669 A11 1.91585 0.00015 0.00031 0.00054 0.00085 1.91670 A12 1.91583 0.00015 0.00031 0.00054 0.00085 1.91668 A13 1.91584 0.00015 0.00031 0.00054 0.00085 1.91669 A14 1.55860 -0.00032 -0.00157 -0.00027 -0.00183 1.55677 D1 -1.93386 -0.00006 0.00022 -0.00054 -0.00032 -1.93418 D2 1.93368 0.00006 -0.00022 0.00055 0.00032 1.93401 D3 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D4 1.93387 0.00006 -0.00022 0.00054 0.00032 1.93419 D5 -1.93369 -0.00006 0.00022 -0.00055 -0.00032 -1.93401 D6 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D7 1.93387 0.00006 -0.00022 0.00054 0.00032 1.93418 D8 -1.93369 -0.00006 0.00022 -0.00055 -0.00032 -1.93401 D9 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D10 -1.93386 -0.00006 0.00022 -0.00054 -0.00032 -1.93418 D11 1.93369 0.00006 -0.00022 0.00055 0.00032 1.93401 D12 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000157 0.000300 YES Maximum Displacement 0.005097 0.001800 NO RMS Displacement 0.002715 0.001200 NO Predicted change in Energy=-2.142188D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -4.268744 -3.894801 -1.810000 2 17 0 -4.268621 -3.894172 2.024891 3 17 0 -0.194013 0.180509 -1.810439 4 17 0 -0.194226 0.180791 2.024454 5 35 0 -0.946180 -3.141959 0.107221 6 35 0 -3.516622 -0.571887 0.106888 7 13 0 -0.928195 -0.553541 0.107020 8 13 0 -3.534605 -3.160295 0.107300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.834891 0.000000 3 Cl 5.762950 6.922081 0.000000 4 Cl 6.922080 5.762467 3.834893 0.000000 5 Br 3.909213 3.909207 3.909215 3.909205 0.000000 6 Br 3.909208 3.909196 3.909216 3.909207 3.634892 7 Al 5.098849 5.098676 2.180481 2.180484 2.588481 8 Al 2.180482 2.180483 5.098847 5.098673 2.588490 6 7 8 6 Br 0.000000 7 Al 2.588492 0.000000 8 Al 2.588470 3.686264 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 2.881473 -1.917362 0.000012 2 17 0 2.881233 1.917529 -0.000020 3 17 0 -2.881476 -1.917362 0.000026 4 17 0 -2.881234 1.917531 -0.000013 5 35 0 -0.000004 -0.000106 -1.817448 6 35 0 0.000008 -0.000070 1.817444 7 13 0 -1.843135 0.000017 -0.000004 8 13 0 1.843129 0.000018 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4879976 0.2718758 0.2708434 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.7797132919 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.92D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\tk2016\3rdyearlab\TK_AlClBr_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3081800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4623705707 A.U. after 7 cycles NFock= 7 Conv=0.10D-08 -V/T= 3.7541 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000052330 -0.000052294 0.000068551 2 17 -0.000052350 -0.000052400 -0.000068636 3 17 0.000052372 0.000052386 0.000068388 4 17 0.000052333 0.000052335 -0.000068783 5 35 -0.000116841 0.000116823 0.000000252 6 35 0.000117038 -0.000115815 0.000000239 7 13 -0.000105209 -0.000105033 0.000000162 8 13 0.000104987 0.000103997 -0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117038 RMS 0.000076128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196333 RMS 0.000085613 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 DE= -3.48D-06 DEPred=-2.14D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 5.78D-03 DXNew= 1.9114D+00 1.7325D-02 Trust test= 1.63D+00 RLast= 5.78D-03 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05803 0.08065 0.10399 0.11574 0.17120 Eigenvalues --- 0.18646 0.18646 0.18646 0.18646 0.20324 Eigenvalues --- 0.20685 0.20919 0.87115 0.87115 0.87115 Eigenvalues --- 1.23014 1.24449 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-7.87678489D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.31830 -3.40838 1.37805 -0.28797 Iteration 1 RMS(Cart)= 0.00321481 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000289 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12051 -0.00003 0.00009 -0.00012 -0.00003 4.12048 R2 4.12052 -0.00003 0.00008 -0.00012 -0.00003 4.12048 R3 4.12051 -0.00002 0.00009 -0.00012 -0.00003 4.12048 R4 4.12052 -0.00003 0.00008 -0.00012 -0.00003 4.12048 R5 4.89152 -0.00006 -0.00153 0.00047 -0.00106 4.89046 R6 4.89154 -0.00006 -0.00153 0.00047 -0.00106 4.89048 R7 4.89154 -0.00006 -0.00153 0.00047 -0.00106 4.89048 R8 4.89150 -0.00006 -0.00152 0.00047 -0.00106 4.89044 A1 1.58483 0.00013 0.00140 -0.00018 0.00122 1.58604 A2 1.58483 0.00013 0.00140 -0.00018 0.00122 1.58605 A3 2.14907 -0.00020 -0.00343 -0.00041 -0.00384 2.14523 A4 1.91670 0.00009 0.00139 0.00010 0.00149 1.91819 A5 1.91669 0.00009 0.00139 0.00010 0.00149 1.91819 A6 1.91669 0.00009 0.00139 0.00010 0.00149 1.91818 A7 1.91668 0.00009 0.00139 0.00010 0.00149 1.91818 A8 1.55676 -0.00013 -0.00140 0.00018 -0.00122 1.55554 A9 2.14906 -0.00020 -0.00343 -0.00041 -0.00384 2.14523 A10 1.91669 0.00009 0.00139 0.00010 0.00149 1.91818 A11 1.91670 0.00009 0.00139 0.00010 0.00149 1.91819 A12 1.91668 0.00009 0.00139 0.00010 0.00149 1.91818 A13 1.91669 0.00009 0.00139 0.00010 0.00149 1.91818 A14 1.55677 -0.00013 -0.00140 0.00018 -0.00122 1.55555 D1 -1.93418 -0.00006 -0.00112 -0.00019 -0.00131 -1.93549 D2 1.93401 0.00006 0.00113 0.00019 0.00132 1.93533 D3 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D4 1.93419 0.00006 0.00112 0.00019 0.00131 1.93550 D5 -1.93401 -0.00006 -0.00113 -0.00019 -0.00132 -1.93534 D6 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D7 1.93418 0.00006 0.00112 0.00019 0.00131 1.93550 D8 -1.93401 -0.00006 -0.00113 -0.00019 -0.00132 -1.93533 D9 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D10 -1.93418 -0.00006 -0.00112 -0.00019 -0.00131 -1.93549 D11 1.93401 0.00006 0.00113 0.00019 0.00132 1.93533 D12 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.005859 0.001800 NO RMS Displacement 0.003214 0.001200 NO Predicted change in Energy=-3.701219D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -4.271834 -3.897890 -1.807991 2 17 0 -4.271719 -3.897273 2.022876 3 17 0 -0.190924 0.183598 -1.808430 4 17 0 -0.191128 0.183890 2.022438 5 35 0 -0.947251 -3.140889 0.107228 6 35 0 -3.515552 -0.572956 0.106894 7 13 0 -0.927696 -0.553042 0.107020 8 13 0 -3.535104 -3.160794 0.107301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.830867 0.000000 3 Cl 5.771687 6.927142 0.000000 4 Cl 6.927141 5.771231 3.830869 0.000000 5 Br 3.910751 3.910743 3.910753 3.910742 0.000000 6 Br 3.910746 3.910736 3.910754 3.910744 3.631865 7 Al 5.102797 5.102634 2.180464 2.180465 2.587921 8 Al 2.180464 2.180465 5.102796 5.102631 2.587930 6 7 8 6 Br 0.000000 7 Al 2.587932 0.000000 8 Al 2.587912 3.687675 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 2.885842 -1.915355 0.000003 2 17 0 2.885615 1.915512 -0.000010 3 17 0 -2.885845 -1.915355 0.000015 4 17 0 -2.885616 1.915514 -0.000003 5 35 0 -0.000004 -0.000091 -1.815934 6 35 0 0.000007 -0.000075 1.815931 7 13 0 -1.843840 0.000016 -0.000004 8 13 0 1.843835 0.000016 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4889166 0.2714974 0.2704372 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.7565154333 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.92D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\tk2016\3rdyearlab\TK_AlClBr_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3081800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4623726635 A.U. after 7 cycles NFock= 7 Conv=0.21D-08 -V/T= 3.7541 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000646 -0.000000617 0.000004807 2 17 -0.000000697 -0.000000702 -0.000004879 3 17 0.000000672 0.000000660 0.000004717 4 17 0.000000697 0.000000689 -0.000004939 5 35 -0.000009753 0.000009726 0.000000221 6 35 0.000009929 -0.000008858 0.000000205 7 13 -0.000010666 -0.000010439 0.000000023 8 13 0.000010464 0.000009541 -0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010666 RMS 0.000006081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009597 RMS 0.000004082 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 DE= -2.09D-06 DEPred=-3.70D-07 R= 5.65D+00 TightC=F SS= 1.41D+00 RLast= 8.46D-03 DXNew= 1.9114D+00 2.5387D-02 Trust test= 5.65D+00 RLast= 8.46D-03 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.04882 0.05917 0.10950 0.11574 0.16867 Eigenvalues --- 0.17119 0.18641 0.18641 0.18641 0.18641 Eigenvalues --- 0.20683 0.20916 0.87115 0.87115 0.87115 Eigenvalues --- 1.23019 1.24426 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.95773 0.24994 -0.32941 0.15685 -0.03511 Iteration 1 RMS(Cart)= 0.00008045 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12048 0.00000 -0.00002 0.00000 -0.00002 4.12046 R2 4.12048 0.00000 -0.00002 0.00000 -0.00002 4.12046 R3 4.12048 0.00000 -0.00002 0.00000 -0.00002 4.12046 R4 4.12048 0.00000 -0.00002 0.00000 -0.00002 4.12046 R5 4.89046 -0.00001 -0.00017 0.00000 -0.00017 4.89029 R6 4.89048 -0.00001 -0.00017 0.00000 -0.00017 4.89031 R7 4.89048 -0.00001 -0.00017 0.00000 -0.00017 4.89031 R8 4.89044 -0.00001 -0.00017 0.00000 -0.00017 4.89028 A1 1.58604 0.00000 0.00000 0.00000 0.00000 1.58604 A2 1.58605 0.00000 0.00000 0.00000 0.00000 1.58605 A3 2.14523 -0.00001 -0.00014 0.00000 -0.00014 2.14509 A4 1.91819 0.00000 0.00005 0.00000 0.00005 1.91824 A5 1.91819 0.00000 0.00005 0.00000 0.00005 1.91823 A6 1.91818 0.00000 0.00005 0.00000 0.00005 1.91823 A7 1.91818 0.00000 0.00005 0.00000 0.00005 1.91822 A8 1.55554 0.00000 0.00000 0.00000 0.00000 1.55554 A9 2.14523 -0.00001 -0.00014 0.00000 -0.00014 2.14508 A10 1.91818 0.00000 0.00005 0.00000 0.00005 1.91823 A11 1.91819 0.00000 0.00005 0.00000 0.00005 1.91824 A12 1.91818 0.00000 0.00005 0.00000 0.00005 1.91823 A13 1.91818 0.00000 0.00005 0.00000 0.00005 1.91823 A14 1.55555 0.00000 0.00000 0.00000 0.00000 1.55555 D1 -1.93549 0.00000 -0.00006 0.00000 -0.00005 -1.93555 D2 1.93533 0.00000 0.00006 0.00000 0.00006 1.93539 D3 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D4 1.93550 0.00000 0.00006 0.00000 0.00005 1.93555 D5 -1.93534 0.00000 -0.00006 0.00000 -0.00006 -1.93539 D6 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D7 1.93550 0.00000 0.00006 0.00000 0.00005 1.93555 D8 -1.93533 0.00000 -0.00006 0.00000 -0.00006 -1.93539 D9 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D10 -1.93549 0.00000 -0.00006 0.00000 -0.00005 -1.93555 D11 1.93533 0.00000 0.00006 0.00000 0.00006 1.93539 D12 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000159 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-4.687723D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 2.1805 -DE/DX = 0.0 ! ! R2 R(2,8) 2.1805 -DE/DX = 0.0 ! ! R3 R(3,7) 2.1805 -DE/DX = 0.0 ! ! R4 R(4,7) 2.1805 -DE/DX = 0.0 ! ! R5 R(5,7) 2.5879 -DE/DX = 0.0 ! ! R6 R(5,8) 2.5879 -DE/DX = 0.0 ! ! R7 R(6,7) 2.5879 -DE/DX = 0.0 ! ! R8 R(6,8) 2.5879 -DE/DX = 0.0 ! ! A1 A(7,5,8) 90.8736 -DE/DX = 0.0 ! ! A2 A(7,6,8) 90.8738 -DE/DX = 0.0 ! ! A3 A(3,7,4) 122.9125 -DE/DX = 0.0 ! ! A4 A(3,7,5) 109.9043 -DE/DX = 0.0 ! ! A5 A(3,7,6) 109.9039 -DE/DX = 0.0 ! ! A6 A(4,7,5) 109.9038 -DE/DX = 0.0 ! ! A7 A(4,7,6) 109.9035 -DE/DX = 0.0 ! ! A8 A(5,7,6) 89.1262 -DE/DX = 0.0 ! ! A9 A(1,8,2) 122.9124 -DE/DX = 0.0 ! ! A10 A(1,8,5) 109.9039 -DE/DX = 0.0 ! ! A11 A(1,8,6) 109.9043 -DE/DX = 0.0 ! ! A12 A(2,8,5) 109.9035 -DE/DX = 0.0 ! ! A13 A(2,8,6) 109.9038 -DE/DX = 0.0 ! ! A14 A(5,8,6) 89.1264 -DE/DX = 0.0 ! ! D1 D(8,5,7,3) -110.8955 -DE/DX = 0.0 ! ! D2 D(8,5,7,4) 110.8862 -DE/DX = 0.0 ! ! D3 D(8,5,7,6) -0.0044 -DE/DX = 0.0 ! ! D4 D(7,5,8,1) 110.896 -DE/DX = 0.0 ! ! D5 D(7,5,8,2) -110.8866 -DE/DX = 0.0 ! ! D6 D(7,5,8,6) 0.0044 -DE/DX = 0.0 ! ! D7 D(8,6,7,3) 110.8959 -DE/DX = 0.0 ! ! D8 D(8,6,7,4) -110.8865 -DE/DX = 0.0 ! ! D9 D(8,6,7,5) 0.0044 -DE/DX = 0.0 ! ! D10 D(7,6,8,1) -110.8955 -DE/DX = 0.0 ! ! D11 D(7,6,8,2) 110.8863 -DE/DX = 0.0 ! ! D12 D(7,6,8,5) -0.0044 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -4.271834 -3.897890 -1.807991 2 17 0 -4.271719 -3.897273 2.022876 3 17 0 -0.190924 0.183598 -1.808430 4 17 0 -0.191128 0.183890 2.022438 5 35 0 -0.947251 -3.140889 0.107228 6 35 0 -3.515552 -0.572956 0.106894 7 13 0 -0.927696 -0.553042 0.107020 8 13 0 -3.535104 -3.160794 0.107301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.830867 0.000000 3 Cl 5.771687 6.927142 0.000000 4 Cl 6.927141 5.771231 3.830869 0.000000 5 Br 3.910751 3.910743 3.910753 3.910742 0.000000 6 Br 3.910746 3.910736 3.910754 3.910744 3.631865 7 Al 5.102797 5.102634 2.180464 2.180465 2.587921 8 Al 2.180464 2.180465 5.102796 5.102631 2.587930 6 7 8 6 Br 0.000000 7 Al 2.587932 0.000000 8 Al 2.587912 3.687675 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 2.885842 -1.915355 0.000003 2 17 0 2.885615 1.915512 -0.000010 3 17 0 -2.885845 -1.915355 0.000015 4 17 0 -2.885616 1.915514 -0.000003 5 35 0 -0.000004 -0.000091 -1.815934 6 35 0 0.000007 -0.000075 1.815931 7 13 0 -1.843840 0.000016 -0.000004 8 13 0 1.843835 0.000016 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4889166 0.2714974 0.2704372 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.86293 -0.84951 -0.84024 -0.83935 -0.83925 Alpha occ. eigenvalues -- -0.83580 -0.50775 -0.49293 -0.43899 -0.43274 Alpha occ. eigenvalues -- -0.42540 -0.41379 -0.41377 -0.38888 -0.37640 Alpha occ. eigenvalues -- -0.37578 -0.36425 -0.36328 -0.36143 -0.35756 Alpha occ. eigenvalues -- -0.35621 -0.35295 -0.35068 -0.34867 Alpha virt. eigenvalues -- -0.12499 -0.11600 -0.07113 -0.01793 -0.01427 Alpha virt. eigenvalues -- -0.01058 0.00854 0.01971 0.13818 0.15258 Alpha virt. eigenvalues -- 0.15816 0.17582 0.18778 0.20136 0.43035 Alpha virt. eigenvalues -- 0.44061 0.51498 0.54413 0.55537 0.58420 Alpha virt. eigenvalues -- 0.64504 0.67788 0.68538 0.69193 0.69357 Alpha virt. eigenvalues -- 0.70613 0.71527 0.72659 0.74087 0.76348 Alpha virt. eigenvalues -- 0.77458 0.79484 3.52590 6.13344 7.15997 Alpha virt. eigenvalues -- 7.25673 8.00201 9.00110 18.16747 19.44315 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 7.048324 -0.011897 0.000003 0.000000 -0.015787 -0.015787 2 Cl -0.011897 7.048327 0.000000 0.000003 -0.015787 -0.015788 3 Cl 0.000003 0.000000 7.048323 -0.011897 -0.015787 -0.015787 4 Cl 0.000000 0.000003 -0.011897 7.048327 -0.015788 -0.015787 5 Br -0.015787 -0.015787 -0.015787 -0.015788 7.070420 -0.051248 6 Br -0.015787 -0.015788 -0.015787 -0.015787 -0.051248 7.070420 7 Al -0.002780 -0.002781 0.308278 0.308275 0.146053 0.146049 8 Al 0.308278 0.308275 -0.002780 -0.002781 0.146050 0.146053 7 8 1 Cl -0.002780 0.308278 2 Cl -0.002781 0.308275 3 Cl 0.308278 -0.002780 4 Cl 0.308275 -0.002781 5 Br 0.146053 0.146050 6 Br 0.146049 0.146053 7 Al 1.305402 -0.077326 8 Al -0.077326 1.305402 Mulliken charges: 1 1 Cl -0.310353 2 Cl -0.310353 3 Cl -0.310352 4 Cl -0.310352 5 Br -0.248126 6 Br -0.248125 7 Al 0.868831 8 Al 0.868830 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.310353 2 Cl -0.310353 3 Cl -0.310352 4 Cl -0.310352 5 Br -0.248126 6 Br -0.248125 7 Al 0.868831 8 Al 0.868830 Electronic spatial extent (au): = 1689.5995 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -117.8492 YY= -118.6052 ZZ= -103.0073 XY= 0.0000 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6953 YY= -5.4513 ZZ= 10.1466 XY= 0.0000 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -0.0087 ZZZ= 0.0000 XYY= -0.0001 XXY= 0.0013 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0013 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3241.3592 YYYY= -1259.6065 ZZZZ= -765.1485 XXXY= 0.0000 XXXZ= 0.0018 YYYX= 0.0001 YYYZ= 0.0009 ZZZX= 0.0004 ZZZY= 0.0008 XXYY= -833.7273 XXZZ= -604.8134 YYZZ= -332.7488 XXYZ= 0.0009 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 1.377565154333D+02 E-N=-4.542824671155D+02 KE= 3.284700607326D+01 1|1| IMPERIAL COLLEGE-CHWS-106|FOpt|RB3LYP|LANL2DZ|Al2Br2Cl4|TK2016|10 -May-2018|0||# opt b3lyp/lanl2dz geom=connectivity||AlCl4Br2 opt||0,1| Cl,-4.2718341452,-3.8978900132,-1.8079913921|Cl,-4.2717189849,-3.89727 26488,2.0228755564|Cl,-0.1909235241,0.1835977547,-1.8084302899|Cl,-0.1 911280675,0.183889862,2.0224384696|Br,-0.9472506758,-3.1408887409,0.10 72279466|Br,-3.5155515952,-0.5729562761,0.1068943343|Al,-0.9276960226, -0.5530417846,0.107020013|Al,-3.5351040746,-3.1607942731,0.1073006622| |Version=EM64W-G09RevD.01|State=1-A|HF=-90.4623727|RMSD=2.082e-009|RMS F=6.081e-006|Dipole=0.0000112,0.0000184,-0.0000795|Quadrupole=2.027315 2,2.0255995,-4.0529146,-5.5172764,0.0007213,-0.000792|PG=C01 [X(Al2Br2 Cl4)]||@ ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 15:50:25 2018.