Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8788. 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 03-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hna4117\3rdyearlab\hajar_isomer2_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- isomer 2 optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.61307 0.42037 -0.00031 Cl -0.00003 0.33148 -1.63413 Al 1.61333 0.42038 0.00046 Cl -0.00003 0.33195 1.63399 Br 2.82771 -1.4486 -0.00013 Cl 2.47987 2.3292 0.00014 Cl -2.83378 -1.45779 0.00024 Br -2.60129 2.5965 -0.00034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2976 estimate D2E/DX2 ! ! R2 R(1,4) 2.298 estimate D2E/DX2 ! ! R3 R(1,7) 2.24 estimate D2E/DX2 ! ! R4 R(1,8) 2.39 estimate D2E/DX2 ! ! R5 R(2,3) 2.2984 estimate D2E/DX2 ! ! R6 R(3,4) 2.2976 estimate D2E/DX2 ! ! R7 R(3,5) 2.2289 estimate D2E/DX2 ! ! R8 R(3,6) 2.0963 estimate D2E/DX2 ! ! A1 A(2,1,4) 90.6553 estimate D2E/DX2 ! ! A2 A(2,1,7) 110.5069 estimate D2E/DX2 ! ! A3 A(2,1,8) 108.9956 estimate D2E/DX2 ! ! A4 A(4,1,7) 110.493 estimate D2E/DX2 ! ! A5 A(4,1,8) 108.9829 estimate D2E/DX2 ! ! A6 A(7,1,8) 122.5544 estimate D2E/DX2 ! ! A7 A(1,2,3) 89.1741 estimate D2E/DX2 ! ! A8 A(2,3,4) 90.6443 estimate D2E/DX2 ! ! A9 A(2,3,5) 110.4769 estimate D2E/DX2 ! ! A10 A(2,3,6) 108.9819 estimate D2E/DX2 ! ! A11 A(4,3,5) 110.5175 estimate D2E/DX2 ! ! A12 A(4,3,6) 108.9904 estimate D2E/DX2 ! ! A13 A(5,3,6) 122.5694 estimate D2E/DX2 ! ! A14 A(1,4,3) 89.1851 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -4.4189 estimate D2E/DX2 ! ! D2 D(7,1,2,3) -116.6338 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 105.9449 estimate D2E/DX2 ! ! D4 D(2,1,4,3) 4.4204 estimate D2E/DX2 ! ! D5 D(7,1,4,3) 116.648 estimate D2E/DX2 ! ! D6 D(8,1,4,3) -105.9552 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 4.4195 estimate D2E/DX2 ! ! D8 D(1,2,3,5) 116.6515 estimate D2E/DX2 ! ! D9 D(1,2,3,6) -105.9463 estimate D2E/DX2 ! ! D10 D(2,3,4,1) -4.4189 estimate D2E/DX2 ! ! D11 D(5,3,4,1) -116.6136 estimate D2E/DX2 ! ! D12 D(6,3,4,1) 105.9391 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.613068 0.420370 -0.000308 2 17 0 -0.000025 0.331483 -1.634127 3 13 0 1.613325 0.420379 0.000461 4 17 0 -0.000027 0.331947 1.633991 5 35 0 2.827710 -1.448601 -0.000132 6 17 0 2.479866 2.329201 0.000144 7 17 0 -2.833777 -1.457786 0.000239 8 35 0 -2.601288 2.596495 -0.000343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.297645 0.000000 3 Al 3.226393 2.298408 0.000000 4 Cl 2.297967 3.268118 2.297639 0.000000 5 Br 4.818045 3.719506 2.228860 3.719786 0.000000 6 Cl 4.516165 3.579327 2.096305 3.578875 3.793782 7 Cl 2.240000 3.728644 4.827444 3.728596 5.661494 8 Br 2.390000 3.816556 4.743253 3.816515 6.770290 6 7 8 6 Cl 0.000000 7 Cl 6.525034 0.000000 8 Br 5.088180 4.060942 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.478234 0.676069 0.000244 2 17 0 0.043198 0.132882 1.634063 3 13 0 1.496014 -0.574313 -0.000525 4 17 0 0.043016 0.132456 -1.634055 5 35 0 3.339811 0.677978 0.000068 6 17 0 1.555081 -2.669785 -0.000208 7 17 0 -1.875675 2.880529 -0.000302 8 35 0 -3.232573 -0.947013 0.000280 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5913094 0.2276767 0.1871142 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1644.7016294020 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.86D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.52605542 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0053 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.93248-482.92284-101.61226-101.61222-101.55360 Alpha occ. eigenvalues -- -101.55009 -61.89496 -61.88470 -56.41183 -56.41001 Alpha occ. eigenvalues -- -56.40996 -56.40232 -56.40019 -56.40011 -56.19167 Alpha occ. eigenvalues -- -56.17403 -9.53250 -9.53245 -9.47220 -9.46640 Alpha occ. eigenvalues -- -8.60426 -8.59349 -7.29132 -7.29127 -7.29047 Alpha occ. eigenvalues -- -7.29043 -7.28694 -7.28689 -7.23260 -7.22794 Alpha occ. eigenvalues -- -7.22774 -7.22743 -7.22207 -7.22193 -6.55328 Alpha occ. eigenvalues -- -6.54665 -6.54637 -6.54320 -6.53566 -6.53551 Alpha occ. eigenvalues -- -4.26422 -4.25182 -2.81920 -2.81816 -2.81597 Alpha occ. eigenvalues -- -2.80639 -2.80556 -2.80362 -2.66976 -2.66780 Alpha occ. eigenvalues -- -2.66757 -2.66228 -2.66227 -2.65939 -2.65729 Alpha occ. eigenvalues -- -2.65717 -2.65115 -2.65115 -0.91046 -0.88825 Alpha occ. eigenvalues -- -0.83390 -0.81689 -0.78654 -0.76694 -0.50993 Alpha occ. eigenvalues -- -0.50866 -0.46277 -0.43187 -0.42348 -0.41398 Alpha occ. eigenvalues -- -0.40054 -0.40019 -0.38623 -0.36520 -0.35089 Alpha occ. eigenvalues -- -0.34976 -0.33719 -0.33656 -0.32692 -0.32239 Alpha occ. eigenvalues -- -0.31139 -0.30950 Alpha virt. eigenvalues -- -0.07989 -0.04784 -0.03533 0.00588 0.01648 Alpha virt. eigenvalues -- 0.02282 0.02327 0.04588 0.07978 0.11616 Alpha virt. eigenvalues -- 0.12454 0.14304 0.14907 0.16173 0.17334 Alpha virt. eigenvalues -- 0.18818 0.25947 0.29091 0.29479 0.30860 Alpha virt. eigenvalues -- 0.31564 0.33070 0.34306 0.36625 0.37359 Alpha virt. eigenvalues -- 0.38591 0.39771 0.41375 0.42660 0.43646 Alpha virt. eigenvalues -- 0.43796 0.44454 0.45042 0.45155 0.46961 Alpha virt. eigenvalues -- 0.48334 0.50090 0.51387 0.51916 0.52801 Alpha virt. eigenvalues -- 0.52956 0.53980 0.53983 0.55298 0.56378 Alpha virt. eigenvalues -- 0.57222 0.57286 0.59077 0.59717 0.62068 Alpha virt. eigenvalues -- 0.63481 0.63530 0.64839 0.65385 0.67339 Alpha virt. eigenvalues -- 0.68148 0.70783 0.75322 0.79910 0.81909 Alpha virt. eigenvalues -- 0.84047 0.85120 0.86167 0.86204 0.86747 Alpha virt. eigenvalues -- 0.87326 0.89989 0.90615 0.92934 0.93621 Alpha virt. eigenvalues -- 0.95909 0.96217 0.97094 1.01452 1.07448 Alpha virt. eigenvalues -- 1.09027 1.09355 1.14463 1.18594 1.25920 Alpha virt. eigenvalues -- 1.67009 1.71632 2.02608 2.04283 4.19950 Alpha virt. eigenvalues -- 4.23513 4.26168 4.28403 8.72642 8.77464 Alpha virt. eigenvalues -- 75.45854 76.49067 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.261426 0.196253 -0.035343 0.196066 -0.003529 -0.004092 2 Cl 0.196253 16.876690 0.195323 -0.047953 -0.019139 -0.019097 3 Al -0.035343 0.195323 11.280308 0.195598 0.466612 0.415578 4 Cl 0.196066 -0.047953 0.195598 16.876412 -0.019127 -0.019117 5 Br -0.003529 -0.019139 0.466612 -0.019127 34.727269 -0.017714 6 Cl -0.004092 -0.019097 0.415578 -0.019117 -0.017714 16.834304 7 Cl 0.365925 -0.014167 -0.003975 -0.014165 0.000004 -0.000003 8 Br 0.412979 -0.016705 -0.004290 -0.016701 -0.000002 -0.000052 7 8 1 Al 0.365925 0.412979 2 Cl -0.014167 -0.016705 3 Al -0.003975 -0.004290 4 Cl -0.014165 -0.016701 5 Br 0.000004 -0.000002 6 Cl -0.000003 -0.000052 7 Cl 16.944041 -0.011471 8 Br -0.011471 34.844155 Mulliken charges: 1 1 Al 0.610314 2 Cl -0.151206 3 Al 0.490190 4 Cl -0.151013 5 Br -0.134375 6 Cl -0.189807 7 Cl -0.266190 8 Br -0.207913 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.610314 2 Cl -0.151206 3 Al 0.490190 4 Cl -0.151013 5 Br -0.134375 6 Cl -0.189807 7 Cl -0.266190 8 Br -0.207913 Electronic spatial extent (au): = 4995.0580 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9089 Y= -0.0510 Z= -0.0013 Tot= 0.9104 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.8454 YY= -122.0893 ZZ= -108.8352 XY= 3.3522 XZ= -0.0022 YZ= 0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2554 YY= -5.4993 ZZ= 7.7548 XY= 3.3522 XZ= -0.0022 YZ= 0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.3482 YYY= -15.6092 ZZZ= 0.0032 XYY= 6.3441 XXY= -4.1470 XXZ= 0.0040 XZZ= 2.3868 YZZ= -2.5068 YYZ= 0.0063 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3305.9174 YYYY= -1570.4813 ZZZZ= -521.5967 XXXY= 194.2091 XXXZ= 0.0636 YYYX= 193.6897 YYYZ= -0.0228 ZZZX= 0.0530 ZZZY= -0.0122 XXYY= -816.7615 XXZZ= -628.3340 YYZZ= -346.1752 XXYZ= 0.0065 YYXZ= 0.0184 ZZXY= 41.3528 N-N= 1.644701629402D+03 E-N=-2.108493024301D+04 KE= 7.429966814881D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.028401647 0.003548051 0.000007550 2 17 -0.003205254 -0.000433294 0.000979858 3 13 0.002358394 0.000014912 -0.000061617 4 17 -0.003248351 -0.000444951 -0.000928378 5 35 -0.000618631 0.000280401 0.000009159 6 17 -0.000433759 -0.000398050 0.000001265 7 17 0.019763853 0.030021381 -0.000008620 8 35 0.013785395 -0.032588451 0.000000783 ------------------------------------------------------------------- Cartesian Forces: Max 0.032588451 RMS 0.011889398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035942972 RMS 0.008705585 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 --- 0.00243 0.08882 0.10110 0.12731 0.13528 Eigenvalues --- 0.13542 0.13687 0.13698 0.14735 0.14780 Eigenvalues --- 0.14933 0.15713 0.16060 0.16822 0.17088 Eigenvalues --- 0.18093 0.25000 0.25544 RFO step: Lambda=-1.86646541D-02 EMin= 2.42866990D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.787 Iteration 1 RMS(Cart)= 0.04377678 RMS(Int)= 0.01015663 Iteration 2 RMS(Cart)= 0.00931884 RMS(Int)= 0.00001388 Iteration 3 RMS(Cart)= 0.00001058 RMS(Int)= 0.00001278 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34192 -0.00301 0.00000 -0.01394 -0.01394 4.32798 R2 4.34253 -0.00301 0.00000 -0.01397 -0.01396 4.32856 R3 4.23299 -0.03594 0.00000 -0.14927 -0.14927 4.08372 R4 4.51645 -0.03537 0.00000 -0.25904 -0.25904 4.25740 R5 4.34336 0.00097 0.00000 0.00428 0.00428 4.34764 R6 4.34191 0.00104 0.00000 0.00458 0.00457 4.34648 R7 4.21194 -0.00057 0.00000 -0.00308 -0.00308 4.20885 R8 3.96144 -0.00054 0.00000 -0.00156 -0.00156 3.95988 A1 1.58223 0.00156 0.00000 0.00642 0.00643 1.58866 A2 1.92871 -0.00099 0.00000 -0.00455 -0.00455 1.92416 A3 1.90233 0.00095 0.00000 0.00500 0.00496 1.90730 A4 1.92847 -0.00100 0.00000 -0.00455 -0.00455 1.92392 A5 1.90211 0.00095 0.00000 0.00499 0.00496 1.90707 A6 2.13898 -0.00077 0.00000 -0.00414 -0.00414 2.13484 A7 1.55638 -0.00065 0.00000 -0.00184 -0.00184 1.55454 A8 1.58204 -0.00031 0.00000 -0.00214 -0.00216 1.57988 A9 1.92818 -0.00036 0.00000 -0.00076 -0.00077 1.92742 A10 1.90209 0.00011 0.00000 -0.00018 -0.00017 1.90193 A11 1.92890 -0.00039 0.00000 -0.00090 -0.00090 1.92799 A12 1.90224 0.00010 0.00000 -0.00019 -0.00018 1.90206 A13 2.13924 0.00059 0.00000 0.00275 0.00275 2.14199 A14 1.55657 -0.00066 0.00000 -0.00190 -0.00190 1.55468 D1 -0.07712 -0.00038 0.00000 0.00336 0.00336 -0.07376 D2 -2.03564 0.00022 0.00000 0.00641 0.00641 -2.02923 D3 1.84909 0.00135 0.00000 0.01178 0.01180 1.86089 D4 0.07715 0.00038 0.00000 -0.00337 -0.00337 0.07378 D5 2.03589 -0.00023 0.00000 -0.00642 -0.00642 2.02947 D6 -1.84927 -0.00135 0.00000 -0.01178 -0.01181 -1.86108 D7 0.07714 0.00030 0.00000 -0.00370 -0.00368 0.07345 D8 2.03595 -0.00030 0.00000 -0.00567 -0.00567 2.03029 D9 -1.84911 0.00029 0.00000 -0.00267 -0.00266 -1.85178 D10 -0.07712 -0.00030 0.00000 0.00370 0.00368 -0.07344 D11 -2.03529 0.00028 0.00000 0.00555 0.00554 -2.02975 D12 1.84899 -0.00029 0.00000 0.00269 0.00268 1.85166 Item Value Threshold Converged? Maximum Force 0.035943 0.000450 NO RMS Force 0.008706 0.000300 NO Maximum Displacement 0.220425 0.001800 NO RMS Displacement 0.051202 0.001200 NO Predicted change in Energy=-9.754082D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.618479 0.435860 -0.000295 2 17 0 -0.015970 0.345197 -1.634027 3 13 0 1.601309 0.423910 0.000387 4 17 0 -0.016003 0.345606 1.633923 5 35 0 2.799251 -1.453718 -0.000062 6 17 0 2.478106 2.327135 0.000100 7 17 0 -2.789520 -1.380352 0.000196 8 35 0 -2.565977 2.479851 -0.000297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.290270 0.000000 3 Al 3.219810 2.300673 0.000000 4 Cl 2.290577 3.267950 2.300058 0.000000 5 Br 4.804877 3.719060 2.227229 3.719291 0.000000 6 Cl 4.512088 3.580345 2.095481 3.580002 3.794467 7 Cl 2.161010 3.652504 4.747077 3.652450 5.589252 8 Br 2.252921 3.705181 4.646845 3.705138 6.652717 6 7 8 6 Cl 0.000000 7 Cl 6.441533 0.000000 8 Br 5.046395 3.866671 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.504550 0.630821 0.000246 2 17 0 0.015158 0.114350 1.633978 3 13 0 1.485087 -0.564690 -0.000436 4 17 0 0.014974 0.113982 -1.633972 5 35 0 3.299361 0.727193 0.000012 6 17 0 1.584773 -2.657798 -0.000150 7 17 0 -1.909644 2.753523 -0.000245 8 35 0 -3.148973 -0.909155 0.000248 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6124956 0.2334011 0.1931178 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1668.5213242816 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.82D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hna4117\3rdyearlab\hajar_isomer2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000000 -0.000001 -0.005710 Ang= 0.65 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.53612355 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.012669257 -0.007040838 0.000010318 2 17 -0.000131072 -0.000757606 -0.000103927 3 13 0.000226804 -0.000174554 -0.000046313 4 17 -0.000166309 -0.000765902 0.000137779 5 35 -0.000054664 -0.000192907 0.000007168 6 17 -0.000061351 0.000111901 0.000000993 7 17 0.010740083 0.015218840 -0.000005148 8 35 0.002115765 -0.006398934 -0.000000872 ------------------------------------------------------------------- Cartesian Forces: Max 0.015218840 RMS 0.005015994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018611008 RMS 0.003442264 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.01D-02 DEPred=-9.75D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0241D-01 Trust test= 1.03D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.09843 0.11282 0.12741 0.13504 Eigenvalues --- 0.13649 0.13661 0.13759 0.13843 0.14756 Eigenvalues --- 0.14781 0.15106 0.15710 0.16101 0.16836 Eigenvalues --- 0.18101 0.25002 0.25547 RFO step: Lambda=-1.24356564D-03 EMin= 2.41753032D-03 Quartic linear search produced a step of 0.32923. Iteration 1 RMS(Cart)= 0.03223034 RMS(Int)= 0.00027537 Iteration 2 RMS(Cart)= 0.00041548 RMS(Int)= 0.00002286 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00002286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32798 -0.00003 -0.00459 0.00629 0.00171 4.32969 R2 4.32856 -0.00003 -0.00460 0.00623 0.00164 4.33020 R3 4.08372 -0.01861 -0.04914 -0.07771 -0.12686 3.95686 R4 4.25740 -0.00669 -0.08528 0.04460 -0.04069 4.21672 R5 4.34764 0.00010 0.00141 -0.00120 0.00020 4.34784 R6 4.34648 0.00014 0.00151 -0.00092 0.00058 4.34706 R7 4.20885 0.00013 -0.00101 0.00287 0.00186 4.21071 R8 3.95988 0.00008 -0.00051 0.00102 0.00050 3.96039 A1 1.58866 0.00009 0.00212 -0.00206 0.00002 1.58868 A2 1.92416 -0.00123 -0.00150 -0.01000 -0.01153 1.91263 A3 1.90730 0.00122 0.00163 0.00967 0.01126 1.91856 A4 1.92392 -0.00122 -0.00150 -0.00997 -0.01150 1.91242 A5 1.90707 0.00122 0.00163 0.00970 0.01129 1.91836 A6 2.13484 -0.00003 -0.00136 0.00174 0.00040 2.13524 A7 1.55454 -0.00008 -0.00060 0.00090 0.00029 1.55483 A8 1.57988 0.00001 -0.00071 0.00136 0.00062 1.58050 A9 1.92742 -0.00035 -0.00025 -0.00014 -0.00039 1.92702 A10 1.90193 0.00019 -0.00006 -0.00065 -0.00070 1.90123 A11 1.92799 -0.00037 -0.00030 -0.00029 -0.00058 1.92741 A12 1.90206 0.00019 -0.00006 -0.00067 -0.00072 1.90134 A13 2.14199 0.00025 0.00090 0.00058 0.00148 2.14347 A14 1.55468 -0.00009 -0.00062 0.00085 0.00022 1.55489 D1 -0.07376 -0.00049 0.00111 0.00714 0.00824 -0.06552 D2 -2.02923 0.00100 0.00211 0.02042 0.02249 -2.00674 D3 1.86089 0.00103 0.00389 0.01821 0.02214 1.88303 D4 0.07378 0.00049 -0.00111 -0.00714 -0.00825 0.06553 D5 2.02947 -0.00100 -0.00211 -0.02045 -0.02253 2.00695 D6 -1.86108 -0.00103 -0.00389 -0.01819 -0.02213 -1.88320 D7 0.07345 0.00049 -0.00121 -0.00698 -0.00819 0.06526 D8 2.03029 0.00004 -0.00187 -0.00676 -0.00863 2.02166 D9 -1.85178 0.00026 -0.00088 -0.00668 -0.00755 -1.85933 D10 -0.07344 -0.00049 0.00121 0.00698 0.00819 -0.06525 D11 -2.02975 -0.00006 0.00182 0.00663 0.00845 -2.02130 D12 1.85166 -0.00025 0.00088 0.00670 0.00757 1.85924 Item Value Threshold Converged? Maximum Force 0.018611 0.000450 NO RMS Force 0.003442 0.000300 NO Maximum Displacement 0.125382 0.001800 NO RMS Displacement 0.032131 0.001200 NO Predicted change in Energy=-1.595803D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.624018 0.442194 -0.000261 2 17 0 -0.020679 0.355340 -1.634655 3 13 0 1.596886 0.418892 0.000286 4 17 0 -0.020744 0.355676 1.634593 5 35 0 2.776687 -1.471346 0.000037 6 17 0 2.489804 2.314903 0.000044 7 17 0 -2.723170 -1.339994 0.000138 8 35 0 -2.602049 2.447825 -0.000257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.291175 0.000000 3 Al 3.220989 2.300780 0.000000 4 Cl 2.291444 3.269248 2.300366 0.000000 5 Br 4.798733 3.719443 2.228212 3.719597 0.000000 6 Cl 4.520019 3.579756 2.095747 3.579549 3.797101 7 Cl 2.093879 3.584713 4.664394 3.584668 5.501426 8 Br 2.231390 3.703137 4.663435 3.703101 6.655126 6 7 8 6 Cl 0.000000 7 Cl 6.366582 0.000000 8 Br 5.093587 3.789756 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.506130 0.625050 0.000228 2 17 0 0.011036 0.099269 1.634623 3 13 0 1.484507 -0.571135 -0.000318 4 17 0 0.010849 0.098982 -1.634625 5 35 0 3.291394 0.732739 -0.000069 6 17 0 1.594304 -2.664004 -0.000077 7 17 0 -1.849888 2.690519 -0.000171 8 35 0 -3.169852 -0.861937 0.000224 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6252390 0.2334398 0.1944159 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1675.2609367267 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hna4117\3rdyearlab\hajar_isomer2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000001 -0.000002 0.002309 Ang= 0.26 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.53754296 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.001276981 0.001917877 0.000011034 2 17 0.000812674 -0.000149885 -0.000236459 3 13 -0.000374344 -0.000349262 -0.000028461 4 17 0.000787537 -0.000154687 0.000251835 5 35 -0.000041459 -0.000014306 0.000004569 6 17 0.000082802 0.000142745 0.000000652 7 17 -0.000067922 -0.001026788 -0.000001581 8 35 0.000077693 -0.000365694 -0.000001589 ------------------------------------------------------------------- Cartesian Forces: Max 0.001917877 RMS 0.000586168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000909137 RMS 0.000347277 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.42D-03 DEPred=-1.60D-03 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 8.4853D-01 4.3273D-01 Trust test= 8.89D-01 RLast= 1.44D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.09846 0.12356 0.12752 0.13513 Eigenvalues --- 0.13663 0.13688 0.13731 0.14198 0.14760 Eigenvalues --- 0.14785 0.15675 0.15707 0.16367 0.17647 Eigenvalues --- 0.18186 0.25013 0.25552 RFO step: Lambda=-8.12713162D-05 EMin= 2.38886329D-03 Quartic linear search produced a step of -0.01493. Iteration 1 RMS(Cart)= 0.04992654 RMS(Int)= 0.00081131 Iteration 2 RMS(Cart)= 0.00091316 RMS(Int)= 0.00015956 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00015956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32969 0.00077 -0.00003 0.00509 0.00507 4.33476 R2 4.33020 0.00075 -0.00002 0.00502 0.00500 4.33520 R3 3.95686 0.00091 0.00189 0.00258 0.00447 3.96133 R4 4.21672 -0.00036 0.00061 -0.00503 -0.00442 4.21230 R5 4.34784 -0.00027 0.00000 -0.00171 -0.00171 4.34613 R6 4.34706 -0.00024 -0.00001 -0.00151 -0.00152 4.34555 R7 4.21071 -0.00001 -0.00003 -0.00003 -0.00006 4.21065 R8 3.96039 0.00016 -0.00001 0.00065 0.00064 3.96103 A1 1.58868 -0.00041 0.00000 -0.00109 -0.00149 1.58719 A2 1.91263 -0.00043 0.00017 -0.00375 -0.00353 1.90910 A3 1.91856 0.00034 -0.00017 0.00262 0.00254 1.92110 A4 1.91242 -0.00043 0.00017 -0.00371 -0.00349 1.90893 A5 1.91836 0.00035 -0.00017 0.00265 0.00258 1.92094 A6 2.13524 0.00036 -0.00001 0.00228 0.00227 2.13751 A7 1.55483 0.00017 0.00000 0.00230 0.00181 1.55664 A8 1.58050 0.00006 -0.00001 0.00202 0.00162 1.58212 A9 1.92702 -0.00010 0.00001 -0.00017 -0.00007 1.92696 A10 1.90123 0.00007 0.00001 -0.00042 -0.00036 1.90087 A11 1.92741 -0.00011 0.00001 -0.00027 -0.00017 1.92724 A12 1.90134 0.00006 0.00001 -0.00043 -0.00037 1.90096 A13 2.14347 0.00003 -0.00002 -0.00013 -0.00016 2.14331 A14 1.55489 0.00016 0.00000 0.00227 0.00178 1.55668 D1 -0.06552 -0.00008 -0.00012 0.04218 0.04203 -0.02349 D2 -2.00674 0.00060 -0.00034 0.04718 0.04689 -1.95985 D3 1.88303 0.00018 -0.00033 0.04503 0.04463 1.92766 D4 0.06553 0.00008 0.00012 -0.04219 -0.04204 0.02349 D5 2.00695 -0.00061 0.00034 -0.04723 -0.04694 1.96001 D6 -1.88320 -0.00018 0.00033 -0.04501 -0.04460 -1.92781 D7 0.06526 0.00010 0.00012 -0.04191 -0.04183 0.02343 D8 2.02166 -0.00002 0.00013 -0.04141 -0.04136 1.98029 D9 -1.85933 0.00000 0.00011 -0.04214 -0.04198 -1.90131 D10 -0.06525 -0.00010 -0.00012 0.04191 0.04182 -0.02343 D11 -2.02130 0.00000 -0.00013 0.04131 0.04126 -1.98003 D12 1.85924 0.00000 -0.00011 0.04215 0.04199 1.90123 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.123008 0.001800 NO RMS Displacement 0.049947 0.001200 NO Predicted change in Energy=-4.060860D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.626503 0.449768 -0.000229 2 17 0 -0.018255 0.408594 -1.635352 3 13 0 1.598568 0.421527 0.000231 4 17 0 -0.018335 0.408891 1.635303 5 35 0 2.719254 -1.504313 0.000091 6 17 0 2.550221 2.289127 0.000018 7 17 0 -2.665091 -1.371103 0.000106 8 35 0 -2.667142 2.420997 -0.000244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.293857 0.000000 3 Al 3.225194 2.299873 0.000000 4 Cl 2.294088 3.270654 2.299564 0.000000 5 Br 4.764875 3.718580 2.228182 3.718690 0.000000 6 Cl 4.563799 3.578814 2.096085 3.578676 3.797205 7 Cl 2.096244 3.584380 4.625183 3.584350 5.385992 8 Br 2.229052 3.706743 4.711068 3.706719 6.664932 6 7 8 6 Cl 0.000000 7 Cl 6.371559 0.000000 8 Br 5.219029 3.792101 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.500755 0.609278 0.000205 2 17 0 0.003044 0.037664 1.635327 3 13 0 1.494266 -0.587270 -0.000256 4 17 0 0.002858 0.037419 -1.635327 5 35 0 3.261410 0.769932 -0.000116 6 17 0 1.666836 -2.676239 -0.000043 7 17 0 -1.771487 2.687966 -0.000131 8 35 0 -3.211037 -0.820271 0.000219 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6250539 0.2330010 0.1941176 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1674.3945277555 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hna4117\3rdyearlab\hajar_isomer2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000001 0.000561 Ang= 0.06 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.53759907 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000797635 0.000641964 0.000011106 2 17 0.000517425 -0.000213667 -0.000047030 3 13 -0.000365257 -0.000095240 -0.000020287 4 17 0.000497634 -0.000216612 0.000055431 5 35 -0.000009213 -0.000035345 0.000003249 6 17 0.000092996 0.000111708 0.000000573 7 17 0.000207852 -0.000296799 -0.000001585 8 35 -0.000143801 0.000103992 -0.000001457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797635 RMS 0.000287941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000424201 RMS 0.000211022 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.61D-05 DEPred=-4.06D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 8.4853D-01 4.5005D-01 Trust test= 1.38D+00 RLast= 1.50D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00171 0.08775 0.12220 0.12754 0.13544 Eigenvalues --- 0.13661 0.13694 0.13732 0.13744 0.14740 Eigenvalues --- 0.14813 0.15699 0.15730 0.16236 0.16544 Eigenvalues --- 0.18097 0.24976 0.25525 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.06197144D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68273 -0.68273 Iteration 1 RMS(Cart)= 0.03625575 RMS(Int)= 0.00046387 Iteration 2 RMS(Cart)= 0.00047661 RMS(Int)= 0.00018134 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00018134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33476 0.00042 0.00346 0.00187 0.00533 4.34009 R2 4.33520 0.00041 0.00341 0.00178 0.00520 4.34039 R3 3.96133 0.00015 0.00305 -0.00297 0.00008 3.96141 R4 4.21230 0.00016 -0.00302 0.00332 0.00030 4.21260 R5 4.34613 -0.00023 -0.00117 -0.00158 -0.00275 4.34338 R6 4.34555 -0.00021 -0.00104 -0.00144 -0.00248 4.34307 R7 4.21065 0.00003 -0.00004 0.00037 0.00034 4.21099 R8 3.96103 0.00014 0.00044 0.00057 0.00101 3.96203 A1 1.58719 -0.00028 -0.00102 -0.00133 -0.00279 1.58440 A2 1.90910 -0.00034 -0.00241 -0.00252 -0.00490 1.90421 A3 1.92110 0.00029 0.00174 0.00211 0.00396 1.92506 A4 1.90893 -0.00034 -0.00238 -0.00249 -0.00483 1.90409 A5 1.92094 0.00029 0.00176 0.00215 0.00401 1.92495 A6 2.13751 0.00023 0.00155 0.00129 0.00284 2.14035 A7 1.55664 0.00012 0.00124 0.00054 0.00123 1.55787 A8 1.58212 0.00002 0.00111 0.00023 0.00089 1.58301 A9 1.92696 -0.00010 -0.00005 -0.00038 -0.00031 1.92665 A10 1.90087 0.00010 -0.00024 0.00044 0.00025 1.90112 A11 1.92724 -0.00011 -0.00012 -0.00044 -0.00045 1.92679 A12 1.90096 0.00010 -0.00025 0.00043 0.00023 1.90119 A13 2.14331 0.00000 -0.00011 -0.00016 -0.00027 2.14303 A14 1.55668 0.00012 0.00122 0.00053 0.00120 1.55788 D1 -0.02349 -0.00013 0.02870 -0.00039 0.02826 0.00477 D2 -1.95985 0.00038 0.03202 0.00316 0.03521 -1.92464 D3 1.92766 0.00011 0.03047 0.00174 0.03211 1.95977 D4 0.02349 0.00013 -0.02870 0.00039 -0.02826 -0.00477 D5 1.96001 -0.00039 -0.03204 -0.00319 -0.03527 1.92474 D6 -1.92781 -0.00011 -0.03045 -0.00170 -0.03207 -1.95988 D7 0.02343 0.00014 -0.02856 0.00041 -0.02820 -0.00477 D8 1.98029 0.00001 -0.02824 -0.00003 -0.02837 1.95192 D9 -1.90131 0.00001 -0.02866 -0.00019 -0.02880 -1.93012 D10 -0.02343 -0.00014 0.02855 -0.00041 0.02820 0.00477 D11 -1.98003 -0.00002 0.02817 -0.00003 0.02824 -1.95179 D12 1.90123 0.00000 0.02867 0.00020 0.02882 1.93005 Item Value Threshold Converged? Maximum Force 0.000424 0.000450 YES RMS Force 0.000211 0.000300 YES Maximum Displacement 0.092715 0.001800 NO RMS Displacement 0.036265 0.001200 NO Predicted change in Energy=-1.556832D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.628925 0.456652 -0.000175 2 17 0 -0.015951 0.445147 -1.635076 3 13 0 1.599058 0.422912 0.000156 4 17 0 -0.016050 0.445393 1.635051 5 35 0 2.677054 -1.527348 0.000161 6 17 0 2.592452 2.269252 -0.000019 7 17 0 -2.618717 -1.391249 0.000056 8 35 0 -2.716205 2.402729 -0.000230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.296676 0.000000 3 Al 3.228160 2.298420 0.000000 4 Cl 2.296837 3.270128 2.298252 0.000000 5 Br 4.741067 3.717124 2.228360 3.717174 0.000000 6 Cl 4.594078 3.578343 2.096617 3.578296 3.797542 7 Cl 2.096288 3.580558 4.591384 3.580550 5.297520 8 Br 2.229213 3.714326 4.747754 3.714316 6.673285 6 7 8 6 Cl 0.000000 7 Cl 6.368324 0.000000 8 Br 5.310335 3.795229 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.497433 0.597532 0.000160 2 17 0 -0.001258 -0.005193 1.635061 3 13 0 1.500880 -0.598769 -0.000171 4 17 0 -0.001443 -0.005383 -1.635066 5 35 0 3.239517 0.795048 -0.000176 6 17 0 1.717537 -2.684162 0.000004 7 17 0 -1.710165 2.682998 -0.000071 8 35 0 -3.243066 -0.788886 0.000215 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6254373 0.2325918 0.1938615 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1673.7336857258 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hna4117\3rdyearlab\hajar_isomer2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000002 0.000642 Ang= 0.07 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.53761633 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000213050 0.000454473 0.000009297 2 17 0.000143167 -0.000118763 0.000016788 3 13 -0.000180730 0.000054103 -0.000009814 4 17 0.000131269 -0.000119860 -0.000016133 5 35 0.000008853 -0.000012535 0.000001554 6 17 0.000042797 0.000020616 0.000000516 7 17 0.000028033 -0.000183928 -0.000001124 8 35 0.000039660 -0.000094104 -0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454473 RMS 0.000129420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148335 RMS 0.000073927 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.73D-05 DEPred=-1.56D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 8.4853D-01 3.1696D-01 Trust test= 1.11D+00 RLast= 1.06D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00191 0.07712 0.11736 0.12743 0.13353 Eigenvalues --- 0.13560 0.13596 0.13710 0.13718 0.14736 Eigenvalues --- 0.14800 0.15692 0.15700 0.15933 0.16379 Eigenvalues --- 0.18131 0.24979 0.25514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.83432145D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11110 -0.11697 0.00587 Iteration 1 RMS(Cart)= 0.00097382 RMS(Int)= 0.00000599 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34009 0.00009 0.00056 0.00060 0.00116 4.34125 R2 4.34039 0.00008 0.00055 0.00053 0.00108 4.34147 R3 3.96141 0.00015 -0.00002 0.00093 0.00092 3.96233 R4 4.21260 -0.00010 0.00006 -0.00144 -0.00138 4.21122 R5 4.34338 -0.00009 -0.00030 -0.00062 -0.00092 4.34246 R6 4.34307 -0.00008 -0.00027 -0.00055 -0.00082 4.34225 R7 4.21099 0.00002 0.00004 0.00012 0.00016 4.21115 R8 3.96203 0.00004 0.00011 0.00014 0.00025 3.96228 A1 1.58440 -0.00006 -0.00030 -0.00034 -0.00065 1.58375 A2 1.90421 -0.00013 -0.00052 -0.00091 -0.00144 1.90277 A3 1.92506 0.00009 0.00042 0.00061 0.00104 1.92610 A4 1.90409 -0.00013 -0.00052 -0.00089 -0.00141 1.90269 A5 1.92495 0.00009 0.00043 0.00063 0.00107 1.92602 A6 2.14035 0.00009 0.00030 0.00061 0.00091 2.14126 A7 1.55787 0.00002 0.00013 0.00009 0.00020 1.55807 A8 1.58301 0.00002 0.00009 0.00020 0.00027 1.58329 A9 1.92665 -0.00005 -0.00003 -0.00016 -0.00019 1.92646 A10 1.90112 0.00006 0.00003 0.00024 0.00027 1.90139 A11 1.92679 -0.00005 -0.00005 -0.00019 -0.00024 1.92656 A12 1.90119 0.00006 0.00003 0.00023 0.00026 1.90145 A13 2.14303 -0.00003 -0.00003 -0.00020 -0.00023 2.14280 A14 1.55788 0.00002 0.00012 0.00009 0.00019 1.55807 D1 0.00477 -0.00007 0.00289 -0.00352 -0.00063 0.00414 D2 -1.92464 0.00011 0.00364 -0.00231 0.00132 -1.92332 D3 1.95977 0.00001 0.00331 -0.00288 0.00042 1.96020 D4 -0.00477 0.00007 -0.00289 0.00352 0.00063 -0.00414 D5 1.92474 -0.00011 -0.00364 0.00229 -0.00135 1.92339 D6 -1.95988 -0.00001 -0.00330 0.00290 -0.00040 -1.96027 D7 -0.00477 0.00007 -0.00289 0.00352 0.00063 -0.00413 D8 1.95192 0.00002 -0.00291 0.00337 0.00046 1.95238 D9 -1.93012 -0.00001 -0.00295 0.00317 0.00021 -1.92990 D10 0.00477 -0.00007 0.00289 -0.00352 -0.00063 0.00413 D11 -1.95179 -0.00003 0.00289 -0.00340 -0.00050 -1.95230 D12 1.93005 0.00001 0.00296 -0.00316 -0.00020 1.92985 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.003371 0.001800 NO RMS Displacement 0.000974 0.001200 YES Predicted change in Energy=-9.371303D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.629591 0.458012 -0.000147 2 17 0 -0.015672 0.445074 -1.634967 3 13 0 1.598785 0.422858 0.000126 4 17 0 -0.015779 0.445303 1.634948 5 35 0 2.676370 -1.527725 0.000184 6 17 0 2.593098 2.268852 -0.000029 7 17 0 -2.616934 -1.391749 0.000038 8 35 0 -2.717561 2.402864 -0.000229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.297290 0.000000 3 Al 3.228568 2.297933 0.000000 4 Cl 2.297409 3.269915 2.297817 0.000000 5 Br 4.741778 3.716551 2.228444 3.716579 0.000000 6 Cl 4.594589 3.578390 2.096748 3.578368 3.797491 7 Cl 2.096774 3.579625 4.589671 3.579623 5.295050 8 Br 2.228481 3.715577 4.748817 3.715572 6.674131 6 7 8 6 Cl 0.000000 7 Cl 6.367451 0.000000 8 Br 5.312349 3.795947 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.498280 0.596705 0.000134 2 17 0 -0.000810 -0.005362 1.634955 3 13 0 1.500689 -0.599054 -0.000138 4 17 0 -0.000995 -0.005534 -1.634960 5 35 0 3.239355 0.794862 -0.000196 6 17 0 1.717899 -2.684521 0.000017 7 17 0 -1.707611 2.683003 -0.000050 8 35 0 -3.244370 -0.787960 0.000217 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6255231 0.2325544 0.1938400 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1673.7019564853 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hna4117\3rdyearlab\hajar_isomer2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000106 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7469.53761759 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000046104 0.000066881 0.000007174 2 17 0.000047394 -0.000056684 0.000009405 3 13 -0.000094589 0.000034293 -0.000006538 4 17 0.000038847 -0.000057228 -0.000009889 5 35 0.000014392 -0.000003628 0.000000991 6 17 0.000020557 0.000001300 0.000000467 7 17 0.000044896 -0.000030890 -0.000000819 8 35 -0.000025393 0.000045956 -0.000000792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094589 RMS 0.000037427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065718 RMS 0.000031176 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.26D-06 DEPred=-9.37D-07 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.57D-03 DXNew= 8.4853D-01 1.3708D-02 Trust test= 1.34D+00 RLast= 4.57D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.05028 0.11706 0.12737 0.13565 Eigenvalues --- 0.13579 0.13712 0.13716 0.13914 0.14505 Eigenvalues --- 0.14741 0.15612 0.15700 0.15731 0.16378 Eigenvalues --- 0.18259 0.25039 0.25512 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.28442252D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.60480 -0.48761 -0.27246 0.15527 Iteration 1 RMS(Cart)= 0.00330162 RMS(Int)= 0.00004832 Iteration 2 RMS(Cart)= 0.00000438 RMS(Int)= 0.00004818 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34125 0.00002 0.00054 -0.00002 0.00052 4.34177 R2 4.34147 0.00001 0.00049 -0.00006 0.00043 4.34191 R3 3.96233 0.00001 -0.00013 0.00024 0.00011 3.96244 R4 4.21122 0.00005 -0.00012 0.00023 0.00012 4.21133 R5 4.34246 -0.00004 -0.00061 0.00000 -0.00061 4.34185 R6 4.34225 -0.00003 -0.00055 0.00003 -0.00052 4.34172 R7 4.21115 0.00001 0.00014 0.00001 0.00015 4.21130 R8 3.96228 0.00001 0.00017 -0.00006 0.00011 3.96239 A1 1.58375 -0.00001 -0.00049 0.00011 -0.00026 1.58349 A2 1.90277 -0.00007 -0.00090 -0.00010 -0.00101 1.90176 A3 1.92610 0.00003 0.00070 -0.00006 0.00060 1.92670 A4 1.90269 -0.00006 -0.00088 -0.00009 -0.00098 1.90171 A5 1.92602 0.00003 0.00072 -0.00005 0.00064 1.92666 A6 2.14126 0.00005 0.00053 0.00017 0.00070 2.14196 A7 1.55807 0.00000 -0.00002 -0.00010 0.00003 1.55810 A8 1.58329 0.00002 0.00002 0.00009 0.00022 1.58351 A9 1.92646 -0.00002 -0.00014 0.00009 -0.00008 1.92638 A10 1.90139 0.00003 0.00025 0.00000 0.00023 1.90163 A11 1.92656 -0.00002 -0.00017 0.00007 -0.00013 1.92643 A12 1.90145 0.00003 0.00024 -0.00001 0.00022 1.90167 A13 2.14280 -0.00003 -0.00015 -0.00016 -0.00031 2.14250 A14 1.55807 0.00000 -0.00002 -0.00010 0.00003 1.55809 D1 0.00414 -0.00004 -0.00360 -0.00008 -0.00367 0.00047 D2 -1.92332 0.00004 -0.00236 -0.00001 -0.00238 -1.92570 D3 1.96020 0.00000 -0.00291 -0.00010 -0.00299 1.95721 D4 -0.00414 0.00004 0.00360 0.00008 0.00367 -0.00047 D5 1.92339 -0.00005 0.00234 0.00000 0.00235 1.92574 D6 -1.96027 0.00000 0.00293 0.00011 0.00302 -1.95725 D7 -0.00413 0.00004 0.00357 0.00008 0.00367 -0.00047 D8 1.95238 0.00002 0.00338 0.00021 0.00361 1.95599 D9 -1.92990 -0.00001 0.00327 0.00006 0.00332 -1.92658 D10 0.00413 -0.00004 -0.00357 -0.00008 -0.00367 0.00047 D11 -1.95230 -0.00002 -0.00340 -0.00022 -0.00365 -1.95594 D12 1.92985 0.00001 -0.00326 -0.00005 -0.00330 1.92654 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.007826 0.001800 NO RMS Displacement 0.003302 0.001200 NO Predicted change in Energy=-3.174063D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.629966 0.458506 -0.000116 2 17 0 -0.015695 0.440946 -1.634933 3 13 0 1.598413 0.422525 0.000096 4 17 0 -0.015808 0.441162 1.634916 5 35 0 2.680435 -1.525692 0.000204 6 17 0 2.589153 2.270506 -0.000034 7 17 0 -2.619717 -1.390034 0.000022 8 35 0 -2.714098 2.405570 -0.000231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.297566 0.000000 3 Al 3.228580 2.297608 0.000000 4 Cl 2.297637 3.269850 2.297541 0.000000 5 Br 4.745166 3.716242 2.228524 3.716252 0.000000 6 Cl 4.591765 3.578466 2.096807 3.578461 3.797296 7 Cl 2.096833 3.578617 4.591078 3.578617 5.301888 8 Br 2.228542 3.716635 4.746601 3.716634 6.675014 6 7 8 6 Cl 0.000000 7 Cl 6.366465 0.000000 8 Br 5.304970 3.796777 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.499257 0.597548 0.000106 2 17 0 0.000155 -0.000737 1.634923 3 13 0 1.499744 -0.598165 -0.000106 4 17 0 -0.000032 -0.000894 -1.634927 5 35 0 3.241946 0.791458 -0.000214 6 17 0 1.712394 -2.684161 0.000024 7 17 0 -1.710780 2.683684 -0.000033 8 35 0 -3.242971 -0.790205 0.000221 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6255974 0.2325200 0.1938222 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1673.6610898500 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hna4117\3rdyearlab\hajar_isomer2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000117 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7469.53761797 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000003860 -0.000003299 0.000004320 2 17 -0.000005110 0.000002029 0.000000061 3 13 -0.000021287 -0.000002441 -0.000003748 4 17 -0.000010172 0.000001911 -0.000000577 5 35 0.000011444 0.000004536 0.000000503 6 17 0.000004934 -0.000003405 0.000000362 7 17 0.000009242 0.000000152 -0.000000472 8 35 0.000007089 0.000000516 -0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021287 RMS 0.000006389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017836 RMS 0.000007196 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.83D-07 DEPred=-3.17D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00159 0.05050 0.11651 0.12747 0.13567 Eigenvalues --- 0.13569 0.13620 0.13715 0.13720 0.14363 Eigenvalues --- 0.14744 0.15659 0.15702 0.15783 0.16312 Eigenvalues --- 0.18263 0.25012 0.25516 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.19589013D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.23690 -0.34035 0.06915 0.06209 -0.02779 Iteration 1 RMS(Cart)= 0.00066986 RMS(Int)= 0.00000806 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34177 -0.00001 -0.00004 -0.00001 -0.00005 4.34172 R2 4.34191 -0.00001 -0.00005 -0.00004 -0.00009 4.34182 R3 3.96244 -0.00001 0.00005 -0.00008 -0.00002 3.96242 R4 4.21133 0.00000 0.00004 -0.00006 -0.00002 4.21131 R5 4.34185 0.00000 0.00000 -0.00003 -0.00003 4.34182 R6 4.34172 0.00000 0.00000 0.00000 0.00000 4.34172 R7 4.21130 0.00000 0.00001 0.00002 0.00002 4.21132 R8 3.96239 0.00000 -0.00002 0.00001 -0.00001 3.96238 A1 1.58349 0.00001 0.00006 0.00002 0.00006 1.58355 A2 1.90176 -0.00001 -0.00002 -0.00004 -0.00005 1.90170 A3 1.92670 -0.00001 -0.00003 -0.00003 -0.00005 1.92665 A4 1.90171 0.00000 -0.00002 -0.00003 -0.00004 1.90167 A5 1.92666 -0.00001 -0.00003 -0.00002 -0.00004 1.92662 A6 2.14196 0.00001 0.00004 0.00007 0.00011 2.14206 A7 1.55810 -0.00001 -0.00001 -0.00002 -0.00005 1.55805 A8 1.58351 0.00001 0.00004 0.00002 0.00004 1.58355 A9 1.92638 0.00001 0.00001 0.00006 0.00007 1.92645 A10 1.90163 0.00000 0.00001 0.00001 0.00002 1.90165 A11 1.92643 0.00001 0.00000 0.00005 0.00006 1.92649 A12 1.90167 0.00000 0.00001 0.00000 0.00001 1.90168 A13 2.14250 -0.00002 -0.00004 -0.00010 -0.00014 2.14236 A14 1.55809 -0.00001 0.00000 -0.00002 -0.00005 1.55805 D1 0.00047 0.00000 -0.00060 0.00004 -0.00057 -0.00010 D2 -1.92570 0.00000 -0.00061 0.00006 -0.00054 -1.92624 D3 1.95721 0.00000 -0.00061 0.00003 -0.00059 1.95662 D4 -0.00047 0.00000 0.00060 -0.00004 0.00057 0.00010 D5 1.92574 0.00000 0.00060 -0.00007 0.00053 1.92627 D6 -1.95725 0.00001 0.00062 -0.00002 0.00060 -1.95665 D7 -0.00047 0.00000 0.00061 -0.00004 0.00057 0.00010 D8 1.95599 0.00001 0.00063 0.00003 0.00066 1.95665 D9 -1.92658 0.00000 0.00058 -0.00005 0.00054 -1.92604 D10 0.00047 0.00000 -0.00061 0.00004 -0.00057 -0.00010 D11 -1.95594 -0.00001 -0.00063 -0.00004 -0.00067 -1.95661 D12 1.92654 0.00001 -0.00058 0.00005 -0.00053 1.92601 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001705 0.001800 YES RMS Displacement 0.000670 0.001200 YES Predicted change in Energy=-7.198121D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2976 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2976 -DE/DX = 0.0 ! ! R3 R(1,7) 2.0968 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2285 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2976 -DE/DX = 0.0 ! ! R6 R(3,4) 2.2975 -DE/DX = 0.0 ! ! R7 R(3,5) 2.2285 -DE/DX = 0.0 ! ! R8 R(3,6) 2.0968 -DE/DX = 0.0 ! ! A1 A(2,1,4) 90.727 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.9627 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.3919 -DE/DX = 0.0 ! ! A4 A(4,1,7) 108.96 -DE/DX = 0.0 ! ! A5 A(4,1,8) 110.3892 -DE/DX = 0.0 ! ! A6 A(7,1,8) 122.7252 -DE/DX = 0.0 ! ! A7 A(1,2,3) 89.2723 -DE/DX = 0.0 ! ! A8 A(2,3,4) 90.7284 -DE/DX = 0.0 ! ! A9 A(2,3,5) 110.3735 -DE/DX = 0.0 ! ! A10 A(2,3,6) 108.9552 -DE/DX = 0.0 ! ! A11 A(4,3,5) 110.3764 -DE/DX = 0.0 ! ! A12 A(4,3,6) 108.9575 -DE/DX = 0.0 ! ! A13 A(5,3,6) 122.756 -DE/DX = 0.0 ! ! A14 A(1,4,3) 89.2722 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0269 -DE/DX = 0.0 ! ! D2 D(7,1,2,3) -110.3345 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 112.14 -DE/DX = 0.0 ! ! D4 D(2,1,4,3) -0.0269 -DE/DX = 0.0 ! ! D5 D(7,1,4,3) 110.337 -DE/DX = 0.0 ! ! D6 D(8,1,4,3) -112.1424 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.0269 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) 112.0699 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) -110.385 -DE/DX = 0.0 ! ! D10 D(2,3,4,1) 0.0269 -DE/DX = 0.0 ! ! D11 D(5,3,4,1) -112.0673 -DE/DX = 0.0 ! ! D12 D(6,3,4,1) 110.3829 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.629966 0.458506 -0.000116 2 17 0 -0.015695 0.440946 -1.634933 3 13 0 1.598413 0.422525 0.000096 4 17 0 -0.015808 0.441162 1.634916 5 35 0 2.680435 -1.525692 0.000204 6 17 0 2.589153 2.270506 -0.000034 7 17 0 -2.619717 -1.390034 0.000022 8 35 0 -2.714098 2.405570 -0.000231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.297566 0.000000 3 Al 3.228580 2.297608 0.000000 4 Cl 2.297637 3.269850 2.297541 0.000000 5 Br 4.745166 3.716242 2.228524 3.716252 0.000000 6 Cl 4.591765 3.578466 2.096807 3.578461 3.797296 7 Cl 2.096833 3.578617 4.591078 3.578617 5.301888 8 Br 2.228542 3.716635 4.746601 3.716634 6.675014 6 7 8 6 Cl 0.000000 7 Cl 6.366465 0.000000 8 Br 5.304970 3.796777 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.499257 0.597548 0.000106 2 17 0 0.000155 -0.000737 1.634923 3 13 0 1.499744 -0.598165 -0.000106 4 17 0 -0.000032 -0.000894 -1.634927 5 35 0 3.241946 0.791458 -0.000214 6 17 0 1.712394 -2.684161 0.000024 7 17 0 -1.710780 2.683684 -0.000033 8 35 0 -3.242971 -0.790205 0.000221 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6255974 0.2325200 0.1938222 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.92853-482.92843-101.60398-101.60398-101.55032 Alpha occ. eigenvalues -- -101.55030 -61.89142 -61.89048 -56.40784 -56.40782 Alpha occ. eigenvalues -- -56.40606 -56.40598 -56.40597 -56.40595 -56.16934 Alpha occ. eigenvalues -- -56.16933 -9.52437 -9.52435 -9.46894 -9.46892 Alpha occ. eigenvalues -- -8.60041 -8.60012 -7.28310 -7.28308 -7.28236 Alpha occ. eigenvalues -- -7.28236 -7.27886 -7.27883 -7.22932 -7.22929 Alpha occ. eigenvalues -- -7.22469 -7.22467 -7.22449 -7.22447 -6.54928 Alpha occ. eigenvalues -- -6.54927 -6.54266 -6.54265 -6.54241 -6.54240 Alpha occ. eigenvalues -- -4.24705 -4.24705 -2.80159 -2.80159 -2.80081 Alpha occ. eigenvalues -- -2.80077 -2.79892 -2.79891 -2.66576 -2.66575 Alpha occ. eigenvalues -- -2.66379 -2.66378 -2.66359 -2.66358 -2.65831 Alpha occ. eigenvalues -- -2.65830 -2.65830 -2.65830 -0.90340 -0.88084 Alpha occ. eigenvalues -- -0.83152 -0.82965 -0.78315 -0.78215 -0.50473 Alpha occ. eigenvalues -- -0.50282 -0.45692 -0.42796 -0.42517 -0.40690 Alpha occ. eigenvalues -- -0.40372 -0.39505 -0.38835 -0.36982 -0.35121 Alpha occ. eigenvalues -- -0.34810 -0.34450 -0.34234 -0.32553 -0.31978 Alpha occ. eigenvalues -- -0.31973 -0.31763 Alpha virt. eigenvalues -- -0.05287 -0.03704 -0.02563 0.01778 0.02227 Alpha virt. eigenvalues -- 0.03208 0.03654 0.05695 0.08163 0.11844 Alpha virt. eigenvalues -- 0.12709 0.14901 0.15202 0.16797 0.17983 Alpha virt. eigenvalues -- 0.19321 0.26131 0.29495 0.29695 0.31338 Alpha virt. eigenvalues -- 0.31443 0.33151 0.33778 0.37020 0.37254 Alpha virt. eigenvalues -- 0.38290 0.39165 0.41091 0.42615 0.43975 Alpha virt. eigenvalues -- 0.44057 0.44174 0.44407 0.45651 0.46711 Alpha virt. eigenvalues -- 0.48425 0.50103 0.51970 0.52967 0.53444 Alpha virt. eigenvalues -- 0.54000 0.54812 0.54850 0.55708 0.57168 Alpha virt. eigenvalues -- 0.57750 0.58171 0.61008 0.61855 0.64347 Alpha virt. eigenvalues -- 0.64737 0.64994 0.65796 0.66292 0.67651 Alpha virt. eigenvalues -- 0.70555 0.71289 0.75544 0.80407 0.82442 Alpha virt. eigenvalues -- 0.85010 0.85299 0.85752 0.86492 0.86717 Alpha virt. eigenvalues -- 0.89137 0.91488 0.91720 0.95303 0.96073 Alpha virt. eigenvalues -- 0.96507 0.97381 1.00318 1.02798 1.09688 Alpha virt. eigenvalues -- 1.09724 1.10326 1.15210 1.25948 1.26503 Alpha virt. eigenvalues -- 1.67590 1.72990 2.04453 2.05014 4.20687 Alpha virt. eigenvalues -- 4.24353 4.26282 4.28554 8.73596 8.79115 Alpha virt. eigenvalues -- 75.73851 76.80194 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.273384 0.197173 -0.033285 0.197143 -0.003976 -0.003713 2 Cl 0.197173 16.891296 0.197143 -0.048689 -0.019469 -0.019339 3 Al -0.033285 0.197143 11.273398 0.197172 0.465863 0.414144 4 Cl 0.197143 -0.048689 0.197172 16.891299 -0.019469 -0.019339 5 Br -0.003976 -0.019469 0.465863 -0.019469 34.733091 -0.017479 6 Cl -0.003713 -0.019339 0.414144 -0.019339 -0.017479 16.841113 7 Cl 0.414140 -0.019332 -0.003717 -0.019332 -0.000013 -0.000004 8 Br 0.465858 -0.019448 -0.003975 -0.019448 -0.000002 -0.000013 7 8 1 Al 0.414140 0.465858 2 Cl -0.019332 -0.019448 3 Al -0.003717 -0.003975 4 Cl -0.019332 -0.019448 5 Br -0.000013 -0.000002 6 Cl -0.000004 -0.000013 7 Cl 16.841155 -0.017508 8 Br -0.017508 34.733095 Mulliken charges: 1 1 Al 0.493276 2 Cl -0.159335 3 Al 0.493257 4 Cl -0.159337 5 Br -0.138546 6 Cl -0.195369 7 Cl -0.195389 8 Br -0.138559 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493276 2 Cl -0.159335 3 Al 0.493257 4 Cl -0.159337 5 Br -0.138546 6 Cl -0.195369 7 Cl -0.195389 8 Br -0.138559 Electronic spatial extent (au): = 4838.1314 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -0.0015 Z= 0.0000 Tot= 0.0017 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.4797 YY= -120.1063 ZZ= -108.9160 XY= 3.2246 XZ= 0.0000 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3124 YY= -4.9390 ZZ= 6.2514 XY= 3.2246 XZ= 0.0000 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0315 YYY= 0.0406 ZZZ= 0.0002 XYY= -0.0086 XXY= 0.0141 XXZ= 0.0001 XZZ= -0.0078 YZZ= 0.0091 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3207.3151 YYYY= -1451.5780 ZZZZ= -524.0373 XXXY= 186.2653 XXXZ= 0.0731 YYYX= 177.3542 YYYZ= 0.0083 ZZZX= 0.0724 ZZZY= 0.0127 XXYY= -780.2398 XXZZ= -614.2094 YYZZ= -328.3992 XXYZ= 0.0024 YYXZ= 0.0228 ZZXY= 39.4772 N-N= 1.673661089850D+03 E-N=-2.114346471435D+04 KE= 7.430279736679D+03 1|1| IMPERIAL COLLEGE-SKCH-135-006|FOpt|RB3LYP|6-31G(d,p)|Al2Br2Cl4|HN A4117|03-May-2019|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral =grid=ultrafine||isomer 2 optimisation||0,1|Al,-1.6299664429,0.4585060 08,-0.0001160384|Cl,-0.0156946658,0.4409457785,-1.6349332937|Al,1.5984 133321,0.4225246953,0.000095989|Cl,-0.0158084702,0.4411618379,1.634916 3111|Br,2.6804349008,-1.5256922084,0.0002038914|Cl,2.5891526056,2.2705 06197,-0.0000338651|Cl,-2.619717036,-1.3900341126,0.0000224014|Br,-2.7 140977737,2.4055700342,-0.0002310458||Version=EM64W-G09RevD.01|State=1 -A|HF=-7469.537618|RMSD=9.401e-009|RMSF=6.389e-006|Dipole=0.0004895,0. 0004543,-0.000006|Quadrupole=-3.0543334,-1.5934181,4.6477515,-2.651701 3,0.000179,0.0003526|PG=C01 [X(Al2Br2Cl4)]||@ YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 3 minutes 0.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri May 03 16:44:02 2019.