Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4152. 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 14-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\ak7611\3rdyearlab\NEW_3RDYEARLAB\Lewis acids and bases\AK_ AlCl2Br__isomer2_opt_321G.chk Default route: MaxDisk=10GB ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=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; ---------------------------------- AlCl2Br Isomer2 optimisation 3-21G ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -0.17659 -3.67112 -2.20685 Cl -0.01255 -1.9408 -3.4724 Cl 3.18356 -3.81893 -3.84243 Cl -3.34681 -1.97984 -1.76103 Br 0.13686 -4.92751 -5.73857 Br -0.28013 -0.89565 0.11691 Al -1.04681 -1.97987 -1.76103 Al 0.8941 -3.64949 -3.98265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.9535 estimate D2E/DX2 ! ! R2 R(1,8) 2.0737 estimate D2E/DX2 ! ! R3 R(2,7) 2.0 estimate D2E/DX2 ! ! R4 R(2,8) 2.0005 estimate D2E/DX2 ! ! R5 R(3,8) 2.3 estimate D2E/DX2 ! ! R6 R(4,7) 2.3 estimate D2E/DX2 ! ! R7 R(5,8) 2.3 estimate D2E/DX2 ! ! R8 R(6,7) 2.3 estimate D2E/DX2 ! ! A1 A(7,1,8) 114.6069 estimate D2E/DX2 ! ! A2 A(7,2,8) 115.8449 estimate D2E/DX2 ! ! A3 A(1,7,2) 65.8756 estimate D2E/DX2 ! ! A4 A(1,7,4) 116.453 estimate D2E/DX2 ! ! A5 A(1,7,6) 116.4842 estimate D2E/DX2 ! ! A6 A(2,7,4) 121.14 estimate D2E/DX2 ! ! A7 A(2,7,6) 121.1361 estimate D2E/DX2 ! ! A8 A(4,7,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,8,2) 63.6718 estimate D2E/DX2 ! ! A10 A(1,8,3) 117.4501 estimate D2E/DX2 ! ! A11 A(1,8,5) 118.5535 estimate D2E/DX2 ! ! A12 A(2,8,3) 119.9014 estimate D2E/DX2 ! ! A13 A(2,8,5) 121.3404 estimate D2E/DX2 ! ! A14 A(3,8,5) 109.4713 estimate D2E/DX2 ! ! D1 D(8,1,7,2) -0.228 estimate D2E/DX2 ! ! D2 D(8,1,7,4) 113.9805 estimate D2E/DX2 ! ! D3 D(8,1,7,6) -114.4238 estimate D2E/DX2 ! ! D4 D(7,1,8,2) 0.2321 estimate D2E/DX2 ! ! D5 D(7,1,8,3) 111.9304 estimate D2E/DX2 ! ! D6 D(7,1,8,5) -112.8095 estimate D2E/DX2 ! ! D7 D(8,2,7,1) 0.2387 estimate D2E/DX2 ! ! D8 D(8,2,7,4) -107.2002 estimate D2E/DX2 ! ! D9 D(8,2,7,6) 107.7162 estimate D2E/DX2 ! ! D10 D(7,2,8,1) -0.229 estimate D2E/DX2 ! ! D11 D(7,2,8,3) -108.2125 estimate D2E/DX2 ! ! D12 D(7,2,8,5) 108.6189 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 -0.176593 -3.671118 -2.206848 2 17 0 -0.012545 -1.940798 -3.472397 3 17 0 3.183564 -3.818932 -3.842435 4 17 0 -3.346807 -1.979843 -1.761030 5 35 0 0.136863 -4.927509 -5.738572 6 35 0 -0.280127 -0.895650 0.116912 7 13 0 -1.046807 -1.979871 -1.761030 8 13 0 0.894104 -3.649491 -3.982652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.150008 0.000000 3 Cl 3.740006 3.725511 0.000000 4 Cl 3.620694 3.748013 7.096495 0.000000 5 Br 3.761628 3.752109 3.755885 6.053555 0.000000 6 Br 3.621298 3.747943 6.018236 3.755884 7.121549 7 Al 1.953546 2.000000 5.060675 2.300000 5.090235 8 Al 2.073726 2.000501 2.300000 5.070370 2.300000 6 7 8 6 Br 0.000000 7 Al 2.300000 0.000000 8 Al 5.076306 3.389745 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 0.070802 -0.023865 -1.012137 2 17 0 -0.011906 0.005054 1.136085 3 17 0 -2.371662 2.636723 -0.040905 4 17 0 2.378283 -2.635672 -0.030602 5 35 0 -3.439885 -0.964051 -0.042099 6 35 0 3.412606 0.974977 -0.038243 7 13 0 1.624281 -0.465948 0.086775 8 13 0 -1.636513 0.459757 0.060955 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6957363 0.2042919 0.1664078 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1670.8040022097 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. 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= 124 RedAO= T EigKep= 4.50D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+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=31077967. 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) = -7437.90890195 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 1.9990 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -479.57454-479.56789-100.90067-100.89042-100.83590 Alpha occ. eigenvalues -- -100.83074 -62.12812 -62.12151 -55.81472 -55.80854 Alpha occ. eigenvalues -- -55.73127 -55.72859 -55.72858 -55.72462 -55.72200 Alpha occ. eigenvalues -- -55.72197 -9.49026 -9.47986 -9.40086 -9.39572 Alpha occ. eigenvalues -- -8.64576 -8.63921 -7.25880 -7.25038 -7.24874 Alpha occ. eigenvalues -- -7.24834 -7.24029 -7.23846 -7.17126 -7.16603 Alpha occ. eigenvalues -- -7.16371 -7.16354 -7.15858 -7.15843 -6.43692 Alpha occ. eigenvalues -- -6.43026 -6.42667 -6.42621 -6.42016 -6.41976 Alpha occ. eigenvalues -- -4.28028 -4.27751 -2.83153 -2.82903 -2.82802 Alpha occ. eigenvalues -- -2.82609 -2.82495 -2.82257 -2.52944 -2.52611 Alpha occ. eigenvalues -- -2.52592 -2.52281 -2.51951 -2.51936 -2.51780 Alpha occ. eigenvalues -- -2.51780 -2.51135 -2.51134 -1.09641 -0.91062 Alpha occ. eigenvalues -- -0.82657 -0.82135 -0.80288 -0.79700 -0.66066 Alpha occ. eigenvalues -- -0.54840 -0.52820 -0.52661 -0.44372 -0.42158 Alpha occ. eigenvalues -- -0.42011 -0.39039 -0.37383 -0.34834 -0.34711 Alpha occ. eigenvalues -- -0.34127 -0.34002 -0.32908 -0.32698 -0.32325 Alpha occ. eigenvalues -- -0.32277 -0.31746 Alpha virt. eigenvalues -- -0.11516 -0.06514 -0.04396 -0.02153 0.01150 Alpha virt. eigenvalues -- 0.03622 0.04169 0.07668 0.11328 0.13430 Alpha virt. eigenvalues -- 0.15535 0.16535 0.18088 0.19042 0.19546 Alpha virt. eigenvalues -- 0.19701 0.48545 0.51770 0.52360 0.53230 Alpha virt. eigenvalues -- 0.56206 0.57615 0.58162 0.58292 0.59447 Alpha virt. eigenvalues -- 0.60691 0.63328 0.64732 0.65692 0.67751 Alpha virt. eigenvalues -- 0.68423 0.69766 0.71999 0.72816 0.77737 Alpha virt. eigenvalues -- 0.78460 0.82101 0.89054 0.90174 0.96655 Alpha virt. eigenvalues -- 24.51354 24.54914 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 18.300378 -0.825156 -0.014120 -0.019639 -0.017520 -0.025462 2 Cl -0.825156 18.301271 -0.015221 -0.014099 -0.018235 -0.018139 3 Cl -0.014120 -0.015221 17.132261 0.000000 -0.026146 0.000007 4 Cl -0.019639 -0.014099 0.000000 17.138890 0.000007 -0.026034 5 Br -0.017520 -0.018235 -0.026146 0.000007 34.857012 0.000000 6 Br -0.025462 -0.018139 0.000007 -0.026034 0.000000 34.865728 7 Al -0.019471 -0.022717 -0.005601 0.284057 -0.007640 0.382102 8 Al -0.007272 -0.015257 0.282164 -0.005566 0.376463 -0.007708 7 8 1 Cl -0.019471 -0.007272 2 Cl -0.022717 -0.015257 3 Cl -0.005601 0.282164 4 Cl 0.284057 -0.005566 5 Br -0.007640 0.376463 6 Br 0.382102 -0.007708 7 Al 11.631487 -0.114236 8 Al -0.114236 11.573852 Mulliken charges: 1 1 Cl -0.371736 2 Cl -0.372447 3 Cl -0.353344 4 Cl -0.357615 5 Br -0.163941 6 Br -0.170494 7 Al 0.872019 8 Al 0.917560 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.371736 2 Cl -0.372447 3 Cl -0.353344 4 Cl -0.357615 5 Br -0.163941 6 Br -0.170494 7 Al 0.872019 8 Al 0.917560 Electronic spatial extent (au): = 5382.4775 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4572 Y= 0.0484 Z= 0.6970 Tot= 0.8350 Quadrupole moment (field-independent basis, Debye-Ang): XX= -126.6461 YY= -128.9720 ZZ= -115.1411 XY= 9.6968 XZ= 0.2551 YZ= -0.1088 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0597 YY= -5.3856 ZZ= 8.4453 XY= 9.6968 XZ= 0.2551 YZ= -0.1088 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7661 YYY= 1.2084 ZZZ= -2.6087 XYY= -1.3859 XXY= 0.1213 XXZ= 0.5284 XZZ= -0.6509 YZZ= 0.1813 YYZ= -0.7093 XYZ= -1.2866 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4112.2505 YYYY= -1568.9353 ZZZZ= -339.2557 XXXY= 281.1635 XXXZ= -2.3947 YYYX= 284.9517 YYYZ= 0.8279 ZZZX= 1.2244 ZZZY= -0.2632 XXYY= -987.0359 XXZZ= -709.6220 YYZZ= -302.2589 XXYZ= 0.0711 YYXZ= -0.8826 ZZXY= 59.1438 N-N= 1.670804002210D+03 E-N=-2.112136230625D+04 KE= 7.445623964206D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.002279505 -0.369054925 0.215637858 2 17 0.030453606 0.347029864 -0.249590379 3 17 -0.029469836 0.006572022 0.003020470 4 17 0.028968689 -0.001341006 -0.006404163 5 35 -0.003262969 0.003265898 0.002529336 6 35 0.002849302 0.001042686 -0.003473278 7 13 -0.135817146 0.106557273 0.125801836 8 13 0.108557859 -0.094071813 -0.087521680 ------------------------------------------------------------------- Cartesian Forces: Max 0.369054925 RMS 0.135728267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.218564851 RMS 0.103220622 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 --- 0.03964 0.10096 0.10162 0.10802 0.10802 Eigenvalues --- 0.10959 0.11027 0.14661 0.14661 0.15775 Eigenvalues --- 0.18073 0.20022 0.20650 0.25000 0.27090 Eigenvalues --- 0.33163 0.34125 0.39434 RFO step: Lambda=-4.81697038D-01 EMin= 3.96372594D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.06136126 RMS(Int)= 0.00248951 Iteration 2 RMS(Cart)= 0.00327024 RMS(Int)= 0.00043994 Iteration 3 RMS(Cart)= 0.00000401 RMS(Int)= 0.00043993 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.69167 0.21377 0.00000 0.09368 0.09362 3.78529 R2 3.91877 0.15435 0.00000 0.07876 0.07876 3.99753 R3 3.77945 0.18836 0.00000 0.08852 0.08852 3.86797 R4 3.78040 0.17683 0.00000 0.08249 0.08255 3.86295 R5 4.34637 -0.02964 0.00000 -0.01827 -0.01827 4.32810 R6 4.34637 -0.02897 0.00000 -0.01786 -0.01786 4.32851 R7 4.34637 -0.00267 0.00000 -0.00175 -0.00175 4.34462 R8 4.34637 -0.00139 0.00000 -0.00091 -0.00091 4.34546 A1 2.00027 -0.21352 0.00000 -0.11647 -0.11671 1.88356 A2 2.02187 -0.21856 0.00000 -0.11912 -0.11919 1.90268 A3 1.14975 0.21366 0.00000 0.11806 0.11810 1.26784 A4 2.03249 -0.05202 0.00000 -0.02559 -0.02558 2.00691 A5 2.03303 -0.04752 0.00000 -0.02285 -0.02295 2.01008 A6 2.11429 -0.04220 0.00000 -0.02207 -0.02252 2.09177 A7 2.11422 -0.03833 0.00000 -0.01973 -0.02032 2.09390 A8 1.91063 0.01838 0.00000 0.00468 0.00342 1.91405 A9 1.11128 0.21842 0.00000 0.11752 0.11781 1.22909 A10 2.04989 -0.04976 0.00000 -0.02437 -0.02457 2.02532 A11 2.06915 -0.05006 0.00000 -0.02408 -0.02436 2.04479 A12 2.09267 -0.04282 0.00000 -0.02131 -0.02165 2.07102 A13 2.11779 -0.04198 0.00000 -0.02045 -0.02087 2.09692 A14 1.91063 0.02028 0.00000 0.00528 0.00403 1.91467 D1 -0.00398 0.00000 0.00000 0.00000 0.00002 -0.00396 D2 1.98934 0.03898 0.00000 0.02214 0.02161 2.01095 D3 -1.99707 -0.04238 0.00000 -0.02416 -0.02377 -2.02084 D4 0.00405 -0.00004 0.00000 -0.00002 -0.00003 0.00402 D5 1.95355 0.04506 0.00000 0.02549 0.02492 1.97848 D6 -1.96890 -0.04907 0.00000 -0.02805 -0.02757 -1.99647 D7 0.00417 -0.00007 0.00000 -0.00003 -0.00004 0.00412 D8 -1.87100 -0.05462 0.00000 -0.03362 -0.03293 -1.90393 D9 1.88000 0.05874 0.00000 0.03616 0.03558 1.91558 D10 -0.00400 0.00004 0.00000 0.00003 0.00004 -0.00396 D11 -1.88866 -0.05147 0.00000 -0.02999 -0.02943 -1.91809 D12 1.89576 0.05622 0.00000 0.03305 0.03258 1.92834 Item Value Threshold Converged? Maximum Force 0.218565 0.000450 NO RMS Force 0.103221 0.000300 NO Maximum Displacement 0.196887 0.001800 NO RMS Displacement 0.063199 0.001200 NO Predicted change in Energy=-1.737207D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.182038 -3.775306 -2.137211 2 17 0 -0.004377 -1.839375 -3.542966 3 17 0 3.156702 -3.800756 -3.818556 4 17 0 -3.320154 -1.996349 -1.786764 5 35 0 0.116857 -4.912000 -5.717580 6 35 0 -0.262648 -0.907885 0.096499 7 13 0 -1.029619 -1.996206 -1.778358 8 13 0 0.876930 -3.635333 -3.963116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.399070 0.000000 3 Cl 3.738283 3.730333 0.000000 4 Cl 3.624261 3.755431 7.023797 0.000000 5 Br 3.768349 3.766254 3.752574 5.980417 0.000000 6 Br 3.635665 3.765644 5.948807 3.752302 7.069687 7 Al 2.003089 2.046841 4.994406 2.290550 5.033263 8 Al 2.115404 2.044186 2.290332 5.003828 2.299072 6 7 8 6 Br 0.000000 7 Al 2.299516 0.000000 8 Al 5.021761 3.330891 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 0.068657 -0.024109 -1.137882 2 17 0 -0.013640 0.007229 1.259572 3 17 0 -2.315659 2.638297 -0.041803 4 17 0 2.321184 -2.637423 -0.027935 5 35 0 -3.416020 -0.949323 -0.041769 6 35 0 3.391219 0.959063 -0.036970 7 13 0 1.592672 -0.468681 0.083633 8 13 0 -1.605070 0.463387 0.060419 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6808206 0.2066910 0.1693260 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1661.7912448528 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. 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= 124 RedAO= T EigKep= 4.50D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ak7611\3rdyearlab\NEW_3RDYEARLAB\Lewis acids and bases\AK_AlCl2Br__isomer2_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000136 0.000022 0.002851 Ang= 0.33 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+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=31077967. 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) = -7438.04986205 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 1.9991 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 0.004581352 -0.221040084 0.119026782 2 17 0.016385340 0.206174231 -0.145555628 3 17 -0.027195685 0.006282742 0.002868929 4 17 0.026715363 -0.001267877 -0.006149303 5 35 -0.003359641 0.002691319 0.001612528 6 35 0.003012491 0.001487340 -0.002656966 7 13 -0.110529828 0.083822758 0.099727325 8 13 0.090390609 -0.078150427 -0.068873668 ------------------------------------------------------------------- Cartesian Forces: Max 0.221040084 RMS 0.085829265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.148983226 RMS 0.058944322 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= -1.41D-01 DEPred=-1.74D-01 R= 8.11D-01 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 5.0454D-01 9.3363D-01 Trust test= 8.11D-01 RLast= 3.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11055262 RMS(Int)= 0.01726448 Iteration 2 RMS(Cart)= 0.03081404 RMS(Int)= 0.00257341 Iteration 3 RMS(Cart)= 0.00026810 RMS(Int)= 0.00255076 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00255076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.78529 0.14898 0.18724 0.00000 0.18692 3.97221 R2 3.99753 0.10162 0.15752 0.00000 0.15761 4.15515 R3 3.86797 0.12746 0.17703 0.00000 0.17694 4.04491 R4 3.86295 0.12439 0.16510 0.00000 0.16542 4.02837 R5 4.32810 -0.02735 -0.03654 0.00000 -0.03654 4.29156 R6 4.32851 -0.02670 -0.03572 0.00000 -0.03572 4.29279 R7 4.34462 -0.00161 -0.00351 0.00000 -0.00351 4.34111 R8 4.34546 -0.00045 -0.00183 0.00000 -0.00183 4.34363 A1 1.88356 -0.10263 -0.23342 0.00000 -0.23438 1.64918 A2 1.90268 -0.10594 -0.23839 0.00000 -0.23848 1.66420 A3 1.26784 0.10104 0.23620 0.00000 0.23600 1.50384 A4 2.00691 -0.02610 -0.05115 0.00000 -0.05127 1.95564 A5 2.01008 -0.02186 -0.04590 0.00000 -0.04674 1.96335 A6 2.09177 -0.02573 -0.04504 0.00000 -0.04763 2.04415 A7 2.09390 -0.02214 -0.04064 0.00000 -0.04408 2.04982 A8 1.91405 0.01332 0.00684 0.00000 -0.00059 1.91347 A9 1.22909 0.10753 0.23561 0.00000 0.23687 1.46596 A10 2.02532 -0.02736 -0.04915 0.00000 -0.05041 1.97491 A11 2.04479 -0.02621 -0.04872 0.00000 -0.05054 1.99425 A12 2.07102 -0.02546 -0.04330 0.00000 -0.04537 2.02565 A13 2.09692 -0.02394 -0.04175 0.00000 -0.04435 2.05256 A14 1.91467 0.01482 0.00807 0.00000 0.00070 1.91537 D1 -0.00396 0.00017 0.00004 0.00000 0.00012 -0.00384 D2 2.01095 0.01197 0.04322 0.00000 0.04054 2.05149 D3 -2.02084 -0.01540 -0.04754 0.00000 -0.04559 -2.06643 D4 0.00402 -0.00019 -0.00007 0.00000 -0.00015 0.00386 D5 1.97848 0.01678 0.04984 0.00000 0.04674 2.02521 D6 -1.99647 -0.02027 -0.05514 0.00000 -0.05253 -2.04900 D7 0.00412 -0.00021 -0.00009 0.00000 -0.00016 0.00396 D8 -1.90393 -0.02364 -0.06586 0.00000 -0.06179 -1.96572 D9 1.91558 0.02784 0.07116 0.00000 0.06764 1.98323 D10 -0.00396 0.00018 0.00008 0.00000 0.00016 -0.00380 D11 -1.91809 -0.02163 -0.05886 0.00000 -0.05568 -1.97377 D12 1.92834 0.02572 0.06517 0.00000 0.06247 1.99081 Item Value Threshold Converged? Maximum Force 0.148983 0.000450 NO RMS Force 0.058944 0.000300 NO Maximum Displacement 0.395160 0.001800 NO RMS Displacement 0.135108 0.001200 NO Predicted change in Energy=-4.009323D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.193190 -3.984416 -1.997840 2 17 0 0.011742 -1.636557 -3.684124 3 17 0 3.087385 -3.755546 -3.759802 4 17 0 -3.251196 -2.037504 -1.848980 5 35 0 0.069481 -4.869585 -5.659892 6 35 0 -0.219838 -0.943657 0.039662 7 13 0 -0.979624 -2.042228 -1.830951 8 13 0 0.826892 -3.593719 -3.906125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.897929 0.000000 3 Cl 3.730826 3.735696 0.000000 4 Cl 3.628227 3.765007 6.839629 0.000000 5 Br 3.776658 3.789389 3.736197 5.794017 0.000000 6 Br 3.660374 3.794775 5.768915 3.735318 6.926870 7 Al 2.102004 2.140473 4.816273 2.271649 4.873947 8 Al 2.198809 2.131722 2.270997 4.825397 2.297217 6 7 8 6 Br 0.000000 7 Al 2.298548 0.000000 8 Al 4.867002 3.158634 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 0.064031 -0.025740 -1.390064 2 17 0 -0.016876 0.012112 1.506488 3 17 0 -2.175999 2.636886 -0.044051 4 17 0 2.179972 -2.636210 -0.021756 5 35 0 -3.350828 -0.909794 -0.040870 6 35 0 3.330698 0.917417 -0.034453 7 13 0 1.501832 -0.470411 0.077389 8 13 0 -1.514496 0.466822 0.059211 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6511128 0.2137051 0.1775735 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1652.9185234003 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. 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= 124 RedAO= T EigKep= 4.47D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ak7611\3rdyearlab\NEW_3RDYEARLAB\Lewis acids and bases\AK_AlCl2Br__isomer2_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000403 0.000057 0.007188 Ang= 0.83 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+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=31077967. 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) = -7438.16823538 A.U. after 14 cycles NFock= 14 Conv=0.21D-08 -V/T= 1.9992 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 0.006533434 -0.084889557 0.037272163 2 17 0.004644197 0.079019881 -0.053342028 3 17 -0.022754389 0.006175649 0.003277325 4 17 0.022361359 -0.001539231 -0.006410796 5 35 -0.004183219 0.001908009 0.000270275 6 35 0.003970449 0.002017253 -0.001624988 7 13 -0.075677679 0.052756575 0.065430549 8 13 0.065105847 -0.055448579 -0.044872500 ------------------------------------------------------------------- Cartesian Forces: Max 0.084889557 RMS 0.041342788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075081643 RMS 0.022962351 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 1.205 exceeds DXMaxT= 0.505 scaled by 0.837 Quartic linear search produced a step of 1.67465. Iteration 1 RMS(Cart)= 0.13321515 RMS(Int)= 0.07238806 Iteration 2 RMS(Cart)= 0.12401536 RMS(Int)= 0.00933468 Iteration 3 RMS(Cart)= 0.00719120 RMS(Int)= 0.00723672 Iteration 4 RMS(Cart)= 0.00002864 RMS(Int)= 0.00723670 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00723670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97221 0.07508 0.31303 0.00000 0.31203 4.28424 R2 4.15515 0.04648 0.26395 0.00000 0.26465 4.41980 R3 4.04491 0.06124 0.29631 0.00000 0.29560 4.34051 R4 4.02837 0.06398 0.27702 0.00000 0.27801 4.30638 R5 4.29156 -0.02288 -0.06119 0.00000 -0.06119 4.23037 R6 4.29279 -0.02232 -0.05981 0.00000 -0.05981 4.23298 R7 4.34111 0.00012 -0.00587 0.00000 -0.00587 4.33524 R8 4.34363 0.00096 -0.00306 0.00000 -0.00306 4.34056 A1 1.64918 -0.01034 -0.39251 0.00000 -0.39291 1.25627 A2 1.66420 -0.01187 -0.39938 0.00000 -0.39800 1.26620 A3 1.50384 0.00808 0.39521 0.00000 0.39258 1.89642 A4 1.95564 -0.00324 -0.08586 0.00000 -0.08767 1.86797 A5 1.96335 0.00065 -0.07827 0.00000 -0.08248 1.88086 A6 2.04415 -0.01024 -0.07976 0.00000 -0.08708 1.95707 A7 2.04982 -0.00714 -0.07383 0.00000 -0.08389 1.96593 A8 1.91347 0.01083 -0.00098 0.00000 -0.02185 1.89161 A9 1.46596 0.01414 0.39667 0.00000 0.39833 1.86429 A10 1.97491 -0.00678 -0.08442 0.00000 -0.08905 1.88586 A11 1.99425 -0.00449 -0.08463 0.00000 -0.09115 1.90310 A12 2.02565 -0.00910 -0.07598 0.00000 -0.08265 1.94300 A13 2.05256 -0.00712 -0.07428 0.00000 -0.08280 1.96976 A14 1.91537 0.01170 0.00118 0.00000 -0.01973 1.89564 D1 -0.00384 0.00028 0.00021 0.00000 0.00040 -0.00343 D2 2.05149 -0.00789 0.06790 0.00000 0.06186 2.11335 D3 -2.06643 0.00449 -0.07635 0.00000 -0.07207 -2.13850 D4 0.00386 -0.00029 -0.00026 0.00000 -0.00044 0.00342 D5 2.02521 -0.00483 0.07827 0.00000 0.07040 2.09561 D6 -2.04900 0.00168 -0.08798 0.00000 -0.08123 -2.13023 D7 0.00396 -0.00031 -0.00027 0.00000 -0.00045 0.00351 D8 -1.96572 0.00056 -0.10348 0.00000 -0.09194 -2.05767 D9 1.98323 0.00368 0.11328 0.00000 0.10288 2.08611 D10 -0.00380 0.00027 0.00026 0.00000 0.00043 -0.00337 D11 -1.97377 0.00181 -0.09324 0.00000 -0.08459 -2.05836 D12 1.99081 0.00176 0.10461 0.00000 0.09705 2.08786 Item Value Threshold Converged? Maximum Force 0.075082 0.000450 NO RMS Force 0.022962 0.000300 NO Maximum Displacement 0.643232 0.001800 NO RMS Displacement 0.255289 0.001200 NO Predicted change in Energy=-1.140416D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.211787 -4.324799 -1.772474 2 17 0 0.037679 -1.307992 -3.913470 3 17 0 2.924645 -3.652804 -3.626590 4 17 0 -3.089151 -2.132434 -1.986496 5 35 0 -0.033318 -4.764415 -5.515308 6 35 0 -0.123291 -1.038349 -0.103666 7 13 0 -0.849346 -2.158424 -1.972930 8 13 0 0.696222 -3.483994 -3.757118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.707725 0.000000 3 Cl 3.704934 3.730284 0.000000 4 Cl 3.623740 3.764306 6.416165 0.000000 5 Br 3.772787 3.810222 3.681370 5.358914 0.000000 6 Br 3.686938 3.822725 5.341937 3.679456 6.570962 7 Al 2.267123 2.296898 4.383009 2.239997 4.472755 8 Al 2.338856 2.278840 2.238617 4.392137 2.294110 6 7 8 6 Br 0.000000 7 Al 2.296927 0.000000 8 Al 4.472192 2.707257 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 0.054927 -0.033705 -1.799646 2 17 0 -0.021798 0.024130 1.906834 3 17 0 -1.847142 2.621912 -0.051398 4 17 0 1.850500 -2.621438 -0.007707 5 35 0 -3.191194 -0.805309 -0.038609 6 35 0 3.178109 0.810078 -0.031235 7 13 0 1.266941 -0.460125 0.068250 8 13 0 -1.279425 0.459188 0.056912 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6051780 0.2329707 0.2003432 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1663.5557768639 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= 124 RedAO= T EigKep= 4.30D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ak7611\3rdyearlab\NEW_3RDYEARLAB\Lewis acids and bases\AK_AlCl2Br__isomer2_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 0.001446 0.000166 0.018666 Ang= 2.15 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+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=31077967. 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) = -7438.17725079 A.U. after 15 cycles NFock= 15 Conv=0.19D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.004268437 -0.006783034 -0.003701904 2 17 -0.000845361 0.005930051 -0.002566787 3 17 -0.014707657 0.006701287 0.005085622 4 17 0.014529568 -0.002590450 -0.007997131 5 35 -0.006819062 0.000999866 -0.001523897 6 35 0.006749260 0.002488929 -0.000450829 7 13 -0.053897222 0.034767523 0.048698560 8 13 0.050722037 -0.041514171 -0.037543634 ------------------------------------------------------------------- Cartesian Forces: Max 0.053897222 RMS 0.023257570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043025047 RMS 0.017996387 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. Eigenvalues --- 0.03968 0.08969 0.10788 0.10802 0.13738 Eigenvalues --- 0.14105 0.14661 0.14685 0.16184 0.16333 Eigenvalues --- 0.18644 0.18843 0.19251 0.19431 0.26927 Eigenvalues --- 0.31783 0.33387 0.38151 RFO step: Lambda=-3.11315306D-02 EMin= 3.96779186D-02 Quartic linear search produced a step of -0.47602. Iteration 1 RMS(Cart)= 0.13102998 RMS(Int)= 0.02138990 Iteration 2 RMS(Cart)= 0.03917987 RMS(Int)= 0.00263190 Iteration 3 RMS(Cart)= 0.00055418 RMS(Int)= 0.00257605 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00257605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28424 0.02400 -0.14853 0.11543 -0.03281 4.25143 R2 4.41980 0.01364 -0.12598 0.09306 -0.03310 4.38669 R3 4.34051 0.01811 -0.14071 0.10537 -0.03516 4.30535 R4 4.30638 0.02133 -0.13234 0.11104 -0.02159 4.28479 R5 4.23037 -0.01485 0.02913 -0.10227 -0.07315 4.15723 R6 4.23298 -0.01451 0.02847 -0.09982 -0.07135 4.16163 R7 4.33524 0.00278 0.00280 0.01138 0.01418 4.34942 R8 4.34056 0.00298 0.00146 0.01480 0.01626 4.35683 A1 1.25627 0.04113 0.18703 0.07193 0.26139 1.51766 A2 1.26620 0.04113 0.18946 0.07094 0.26233 1.52853 A3 1.89642 -0.04303 -0.18688 -0.07567 -0.26390 1.63251 A4 1.86797 0.01139 0.04173 0.00844 0.04302 1.91099 A5 1.88086 0.01438 0.03926 0.02954 0.06535 1.94621 A6 1.95707 0.00105 0.04145 -0.02646 0.01196 1.96903 A7 1.96593 0.00330 0.03994 -0.00937 0.03150 1.99743 A8 1.89161 0.01395 0.01040 0.07625 0.08653 1.97815 A9 1.86429 -0.03923 -0.18962 -0.06718 -0.25981 1.60448 A10 1.88586 0.00737 0.04239 -0.00335 0.03380 1.91966 A11 1.90310 0.01003 0.04339 0.01205 0.05315 1.95625 A12 1.94300 0.00283 0.03934 -0.01803 0.01771 1.96071 A13 1.96976 0.00451 0.03941 -0.00507 0.03385 2.00362 A14 1.89564 0.01416 0.00939 0.07933 0.08901 1.98464 D1 -0.00343 0.00030 -0.00019 0.00252 0.00205 -0.00138 D2 2.11335 -0.01607 -0.02945 -0.06687 -0.09498 2.01837 D3 -2.13850 0.01316 0.03431 0.04093 0.07704 -2.06146 D4 0.00342 -0.00030 0.00021 -0.00250 -0.00203 0.00139 D5 2.09561 -0.01456 -0.03351 -0.06249 -0.09332 2.00229 D6 -2.13023 0.01200 0.03867 0.03689 0.07541 -2.05482 D7 0.00351 -0.00032 0.00021 -0.00259 -0.00209 0.00142 D8 -2.05767 0.01258 0.04377 0.05138 0.08908 -1.96858 D9 2.08611 -0.00905 -0.04897 -0.02206 -0.06761 2.01849 D10 -0.00337 0.00028 -0.00021 0.00245 0.00200 -0.00137 D11 -2.05836 0.01340 0.04027 0.05666 0.09248 -1.96589 D12 2.08786 -0.01053 -0.04620 -0.02994 -0.07396 2.01390 Item Value Threshold Converged? Maximum Force 0.043025 0.000450 NO RMS Force 0.017996 0.000300 NO Maximum Displacement 0.331985 0.001800 NO RMS Displacement 0.165759 0.001200 NO Predicted change in Energy=-2.611797D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.196330 -4.172783 -1.887525 2 17 0 0.020599 -1.483671 -3.786455 3 17 0 3.004712 -3.687757 -3.686839 4 17 0 -3.167624 -2.078411 -1.938923 5 35 0 0.007535 -4.847989 -5.656635 6 35 0 -0.164913 -0.927709 0.022717 7 13 0 -0.968824 -2.060979 -1.817095 8 13 0 0.816498 -3.603913 -3.897295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.299138 0.000000 3 Cl 3.703978 3.711179 0.000000 4 Cl 3.635604 3.732540 6.613844 0.000000 5 Br 3.834534 3.849205 3.769523 5.619037 0.000000 6 Br 3.765702 3.853997 5.605818 3.766751 6.903142 7 Al 2.249761 2.278294 4.683091 2.202241 4.843838 8 Al 2.321337 2.267415 2.199910 4.694210 2.301613 6 7 8 6 Br 0.000000 7 Al 2.305533 0.000000 8 Al 4.846827 3.145672 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 0.041577 -0.024508 -1.612883 2 17 0 -0.012289 0.014120 1.685589 3 17 0 -1.961088 2.662469 -0.035247 4 17 0 1.963763 -2.660856 -0.008985 5 35 0 -3.352350 -0.840902 -0.025933 6 35 0 3.341823 0.844742 -0.021250 7 13 0 1.479843 -0.513162 0.046645 8 13 0 -1.493298 0.514300 0.043152 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6228098 0.2151972 0.1818718 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1635.7392510951 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= 124 RedAO= T EigKep= 4.47D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ak7611\3rdyearlab\NEW_3RDYEARLAB\Lewis acids and bases\AK_AlCl2Br__isomer2_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001499 -0.000779 -0.002902 Ang= -0.38 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+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=31077967. 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) = -7438.21418942 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.004061924 -0.018294213 0.003636391 2 17 0.000463677 0.016867200 -0.010896111 3 17 -0.007142825 0.003826874 0.003089214 4 17 0.007204719 -0.001327430 -0.004806056 5 35 -0.003105539 0.002202064 0.001289252 6 35 0.002918449 -0.000063444 -0.002926189 7 13 -0.031090110 0.024038136 0.033306635 8 13 0.026689706 -0.027249187 -0.022693136 ------------------------------------------------------------------- Cartesian Forces: Max 0.033306635 RMS 0.015243380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024255937 RMS 0.008942183 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.69D-02 DEPred=-2.61D-02 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 6.11D-01 DXNew= 8.4853D-01 1.8324D+00 Trust test= 1.41D+00 RLast= 6.11D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03971 0.09789 0.10802 0.11067 0.11464 Eigenvalues --- 0.14581 0.14661 0.15580 0.15833 0.16134 Eigenvalues --- 0.16400 0.16978 0.17434 0.17922 0.25597 Eigenvalues --- 0.29925 0.33779 0.37745 RFO step: Lambda=-8.43608841D-03 EMin= 3.97054927D-02 Quartic linear search produced a step of 0.43044. Iteration 1 RMS(Cart)= 0.06709833 RMS(Int)= 0.00388214 Iteration 2 RMS(Cart)= 0.00288478 RMS(Int)= 0.00266318 Iteration 3 RMS(Cart)= 0.00000309 RMS(Int)= 0.00266318 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00266318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.25143 0.02426 -0.01412 0.09060 0.07658 4.32801 R2 4.38669 0.01267 -0.01425 0.06693 0.05263 4.43932 R3 4.30535 0.01887 -0.01513 0.08304 0.06796 4.37331 R4 4.28479 0.02046 -0.00929 0.08324 0.07384 4.35864 R5 4.15723 -0.00696 -0.03148 -0.03076 -0.06225 4.09498 R6 4.16163 -0.00692 -0.03071 -0.03121 -0.06192 4.09971 R7 4.34942 -0.00108 0.00610 -0.01993 -0.01382 4.33560 R8 4.35683 -0.00134 0.00700 -0.02415 -0.01715 4.33967 A1 1.51766 0.01245 0.11251 -0.00859 0.10596 1.62362 A2 1.52853 0.01196 0.11292 -0.01093 0.10380 1.63233 A3 1.63251 -0.01366 -0.11359 0.00676 -0.10843 1.52408 A4 1.91099 0.00234 0.01852 -0.00845 0.00269 1.91368 A5 1.94621 0.00436 0.02813 0.00270 0.02645 1.97266 A6 1.96903 -0.00361 0.00515 -0.03599 -0.03476 1.93428 A7 1.99743 -0.00142 0.01356 -0.02223 -0.00976 1.98767 A8 1.97815 0.00857 0.03725 0.04880 0.08206 2.06021 A9 1.60448 -0.01075 -0.11183 0.01277 -0.10133 1.50316 A10 1.91966 -0.00010 0.01455 -0.01782 -0.00913 1.91053 A11 1.95625 0.00178 0.02288 -0.00725 0.01213 1.96838 A12 1.96071 -0.00251 0.00762 -0.02885 -0.02567 1.93504 A13 2.00362 -0.00103 0.01457 -0.01934 -0.00673 1.99688 A14 1.98464 0.00883 0.03831 0.05011 0.08506 2.06970 D1 -0.00138 0.00011 0.00088 0.00078 0.00147 0.00009 D2 2.01837 -0.00903 -0.04088 -0.03752 -0.07790 1.94046 D3 -2.06146 0.00702 0.03316 0.02147 0.05668 -2.00478 D4 0.00139 -0.00011 -0.00088 -0.00078 -0.00148 -0.00009 D5 2.00229 -0.00731 -0.04017 -0.03037 -0.06892 1.93337 D6 -2.05482 0.00570 0.03246 0.01639 0.04955 -2.00527 D7 0.00142 -0.00012 -0.00090 -0.00080 -0.00150 -0.00009 D8 -1.96858 0.00476 0.03834 0.01413 0.04832 -1.92026 D9 2.01849 -0.00286 -0.02910 -0.00049 -0.02804 1.99046 D10 -0.00137 0.00011 0.00086 0.00077 0.00146 0.00009 D11 -1.96589 0.00567 0.03981 0.02051 0.05716 -1.90873 D12 2.01390 -0.00381 -0.03183 -0.00567 -0.03647 1.97743 Item Value Threshold Converged? Maximum Force 0.024256 0.000450 NO RMS Force 0.008942 0.000300 NO Maximum Displacement 0.171694 0.001800 NO RMS Displacement 0.067370 0.001200 NO Predicted change in Energy=-8.122677D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.185437 -4.144390 -1.920971 2 17 0 0.011761 -1.544282 -3.739398 3 17 0 3.020410 -3.670684 -3.683159 4 17 0 -3.181126 -2.066581 -1.960333 5 35 0 -0.004649 -4.868827 -5.715537 6 35 0 -0.156380 -0.873600 0.062602 7 13 0 -1.024773 -2.022363 -1.726239 8 13 0 0.871849 -3.672484 -3.965018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.179013 0.000000 3 Cl 3.688788 3.684660 0.000000 4 Cl 3.645955 3.692208 6.633274 0.000000 5 Br 3.867328 3.867557 3.836285 5.660755 0.000000 6 Br 3.825372 3.864361 5.652114 3.829433 7.026503 7 Al 2.290285 2.314254 4.786440 2.169473 5.005748 8 Al 2.349186 2.306491 2.166971 4.798363 2.294298 6 7 8 6 Br 0.000000 7 Al 2.296457 0.000000 8 Al 5.011259 3.366334 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 0.024957 -0.015861 -1.575210 2 17 0 -0.004399 0.008045 1.603577 3 17 0 -1.928140 2.699205 -0.019258 4 17 0 1.931462 -2.695558 -0.001218 5 35 0 -3.415485 -0.837012 -0.011467 6 35 0 3.408565 0.837526 -0.007920 7 13 0 1.582209 -0.554447 0.015480 8 13 0 -1.594804 0.558513 0.026397 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6223796 0.2095380 0.1760658 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1623.2532174322 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= 124 RedAO= T EigKep= 4.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ak7611\3rdyearlab\NEW_3RDYEARLAB\Lewis acids and bases\AK_AlCl2Br__isomer2_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001060 -0.000613 0.004169 Ang= -0.50 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+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=31077967. 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) = -7438.22452184 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.002464636 -0.016643704 0.005518890 2 17 0.000919182 0.015405869 -0.010663136 3 17 0.001164120 0.001747551 0.002053004 4 17 -0.000943268 -0.000793495 -0.002729127 5 35 -0.001574845 0.000996532 0.000562487 6 35 0.001585901 -0.000070744 -0.001213387 7 13 -0.011551281 0.012564154 0.017088051 8 13 0.007935556 -0.013206164 -0.010616783 ------------------------------------------------------------------- Cartesian Forces: Max 0.017088051 RMS 0.008226458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015901223 RMS 0.004732821 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.03D-02 DEPred=-8.12D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 1.4270D+00 1.0042D+00 Trust test= 1.27D+00 RLast= 3.35D-01 DXMaxT set to 1.00D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03971 0.08812 0.10802 0.10849 0.12741 Eigenvalues --- 0.13811 0.14257 0.14562 0.14662 0.14888 Eigenvalues --- 0.15156 0.17243 0.18063 0.18730 0.23966 Eigenvalues --- 0.28788 0.33939 0.37405 RFO step: Lambda=-4.05676379D-03 EMin= 3.97085312D-02 Quartic linear search produced a step of 0.42052. Iteration 1 RMS(Cart)= 0.03695326 RMS(Int)= 0.00119104 Iteration 2 RMS(Cart)= 0.00086505 RMS(Int)= 0.00078407 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00078407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32801 0.01590 0.03220 0.07130 0.10357 4.43158 R2 4.43932 0.00818 0.02213 0.05463 0.07670 4.51602 R3 4.37331 0.01285 0.02858 0.06722 0.09585 4.46916 R4 4.35864 0.01308 0.03105 0.06457 0.09556 4.45420 R5 4.09498 0.00142 -0.02618 0.01787 -0.00830 4.08668 R6 4.09971 0.00124 -0.02604 0.01634 -0.00970 4.09001 R7 4.33560 -0.00034 -0.00581 0.00275 -0.00306 4.33254 R8 4.33967 -0.00037 -0.00721 0.00293 -0.00428 4.33539 A1 1.62362 -0.00052 0.04456 -0.03339 0.01175 1.63536 A2 1.63233 -0.00102 0.04365 -0.03527 0.00892 1.64125 A3 1.52408 -0.00006 -0.04560 0.03244 -0.01351 1.51057 A4 1.91368 -0.00070 0.00113 -0.01107 -0.01231 1.90136 A5 1.97266 0.00004 0.01112 -0.00625 0.00356 1.97621 A6 1.93428 -0.00312 -0.01462 -0.02531 -0.04096 1.89331 A7 1.98767 -0.00209 -0.00410 -0.01852 -0.02279 1.96488 A8 2.06021 0.00447 0.03451 0.02746 0.06110 2.12130 A9 1.50316 0.00160 -0.04261 0.03622 -0.00715 1.49600 A10 1.91053 -0.00169 -0.00384 -0.01541 -0.02083 1.88969 A11 1.96838 -0.00091 0.00510 -0.01031 -0.00599 1.96239 A12 1.93504 -0.00263 -0.01080 -0.02115 -0.03303 1.90201 A13 1.99688 -0.00203 -0.00283 -0.01708 -0.02019 1.97669 A14 2.06970 0.00450 0.03577 0.02733 0.06276 2.13246 D1 0.00009 0.00002 0.00062 0.00021 0.00076 0.00084 D2 1.94046 -0.00339 -0.03276 -0.01591 -0.04835 1.89211 D3 -2.00478 0.00233 0.02383 0.00692 0.03125 -1.97353 D4 -0.00009 -0.00002 -0.00062 -0.00021 -0.00076 -0.00085 D5 1.93337 -0.00235 -0.02898 -0.01087 -0.03909 1.89428 D6 -2.00527 0.00162 0.02084 0.00404 0.02491 -1.98036 D7 -0.00009 -0.00002 -0.00063 -0.00021 -0.00077 -0.00086 D8 -1.92026 0.00103 0.02032 0.00134 0.02003 -1.90023 D9 1.99046 -0.00030 -0.01179 0.00524 -0.00590 1.98456 D10 0.00009 0.00002 0.00061 0.00020 0.00076 0.00084 D11 -1.90873 0.00138 0.02403 0.00427 0.02705 -1.88168 D12 1.97743 -0.00049 -0.01534 0.00358 -0.01126 1.96617 Item Value Threshold Converged? Maximum Force 0.015901 0.000450 NO RMS Force 0.004733 0.000300 NO Maximum Displacement 0.083990 0.001800 NO RMS Displacement 0.036729 0.001200 NO Predicted change in Energy=-3.112706D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.179951 -4.181551 -1.906893 2 17 0 0.008935 -1.533049 -3.743926 3 17 0 3.025538 -3.640193 -3.656210 4 17 0 -3.184281 -2.073577 -2.002255 5 35 0 -0.038215 -4.866155 -5.735844 6 35 0 -0.125616 -0.849944 0.068970 7 13 0 -1.044645 -2.013354 -1.681793 8 13 0 0.889887 -3.705388 -3.990099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.228766 0.000000 3 Cl 3.691658 3.680712 0.000000 4 Cl 3.671328 3.677257 6.614508 0.000000 5 Br 3.892254 3.883240 3.900569 5.624581 0.000000 6 Br 3.873834 3.875940 5.620697 3.891360 7.059281 7 Al 2.345089 2.364977 4.807423 2.164340 5.058330 8 Al 2.389777 2.357061 2.162577 4.818006 2.292679 6 7 8 6 Br 0.000000 7 Al 2.294190 0.000000 8 Al 5.065654 3.454515 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 0.011278 -0.008392 -1.617464 2 17 0 0.000666 0.003297 1.611263 3 17 0 -1.850992 2.742163 -0.006644 4 17 0 1.854358 -2.737065 0.006127 5 35 0 -3.434365 -0.822572 -0.000586 6 35 0 3.431020 0.820575 0.002649 7 13 0 1.618406 -0.585687 -0.010196 8 13 0 -1.629421 0.591060 0.013425 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6078030 0.2083666 0.1747293 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1612.2290960739 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= 124 RedAO= T EigKep= 4.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ak7611\3rdyearlab\NEW_3RDYEARLAB\Lewis acids and bases\AK_AlCl2Br__isomer2_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000855 -0.000441 0.005929 Ang= -0.69 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+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=31077967. 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) = -7438.22841002 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.001481335 -0.006248529 0.001234233 2 17 0.000538013 0.005486163 -0.004134770 3 17 0.002107020 0.000561316 0.000997672 4 17 -0.002017540 -0.000554315 -0.001099937 5 35 -0.000287966 0.000500399 0.000568501 6 35 0.000377894 -0.000501261 -0.000649729 7 13 -0.001801022 0.004963327 0.005789342 8 13 -0.000397733 -0.004207101 -0.002705313 ------------------------------------------------------------------- Cartesian Forces: Max 0.006248529 RMS 0.002810896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005587768 RMS 0.001708158 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 5 6 7 DE= -3.89D-03 DEPred=-3.11D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 1.6889D+00 6.9929D-01 Trust test= 1.25D+00 RLast= 2.33D-01 DXMaxT set to 1.00D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03971 0.07310 0.10802 0.10858 0.13058 Eigenvalues --- 0.13539 0.14067 0.14408 0.14661 0.14672 Eigenvalues --- 0.14975 0.16541 0.18283 0.19033 0.24312 Eigenvalues --- 0.28515 0.33992 0.37342 RFO step: Lambda=-1.72652236D-04 EMin= 3.97099696D-02 Quartic linear search produced a step of 0.49164. Iteration 1 RMS(Cart)= 0.01942512 RMS(Int)= 0.00023845 Iteration 2 RMS(Cart)= 0.00023374 RMS(Int)= 0.00012429 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.43158 0.00559 0.05092 0.00415 0.05508 4.48666 R2 4.51602 0.00153 0.03771 -0.00324 0.03444 4.55047 R3 4.46916 0.00441 0.04712 0.00365 0.05080 4.51996 R4 4.45420 0.00415 0.04698 0.00196 0.04893 4.50313 R5 4.08668 0.00225 -0.00408 0.01531 0.01122 4.09790 R6 4.09001 0.00217 -0.00477 0.01514 0.01037 4.10038 R7 4.33254 -0.00057 -0.00150 -0.00567 -0.00718 4.32536 R8 4.33539 -0.00060 -0.00211 -0.00596 -0.00806 4.32733 A1 1.63536 -0.00114 0.00577 -0.00795 -0.00213 1.63324 A2 1.64125 -0.00151 0.00438 -0.00914 -0.00465 1.63660 A3 1.51057 0.00088 -0.00664 0.00765 0.00099 1.51156 A4 1.90136 -0.00076 -0.00605 -0.00450 -0.01097 1.89039 A5 1.97621 -0.00062 0.00175 -0.00492 -0.00338 1.97284 A6 1.89331 -0.00090 -0.02014 0.00084 -0.01952 1.87380 A7 1.96488 -0.00058 -0.01121 0.00097 -0.01030 1.95458 A8 2.12130 0.00164 0.03004 0.00167 0.03153 2.15284 A9 1.49600 0.00178 -0.00352 0.00944 0.00579 1.50179 A10 1.88969 -0.00090 -0.01024 -0.00284 -0.01327 1.87642 A11 1.96239 -0.00060 -0.00295 -0.00202 -0.00502 1.95737 A12 1.90201 -0.00096 -0.01624 -0.00084 -0.01721 1.88479 A13 1.97669 -0.00078 -0.00993 -0.00067 -0.01060 1.96609 A14 2.13246 0.00144 0.03086 -0.00026 0.03061 2.16307 D1 0.00084 -0.00002 0.00037 -0.00029 0.00007 0.00091 D2 1.89211 -0.00071 -0.02377 0.00298 -0.02071 1.87140 D3 -1.97353 0.00030 0.01537 -0.00415 0.01128 -1.96225 D4 -0.00085 0.00002 -0.00037 0.00029 -0.00007 -0.00091 D5 1.89428 -0.00044 -0.01922 0.00237 -0.01673 1.87755 D6 -1.98036 0.00018 0.01224 -0.00272 0.00952 -1.97084 D7 -0.00086 0.00002 -0.00038 0.00029 -0.00006 -0.00092 D8 -1.90023 0.00058 0.00985 0.00246 0.01204 -1.88819 D9 1.98456 -0.00034 -0.00290 -0.00167 -0.00449 1.98007 D10 0.00084 -0.00002 0.00037 -0.00029 0.00007 0.00091 D11 -1.88168 0.00036 0.01330 -0.00044 0.01268 -1.86900 D12 1.96617 0.00002 -0.00554 0.00154 -0.00395 1.96221 Item Value Threshold Converged? Maximum Force 0.005588 0.000450 NO RMS Force 0.001708 0.000300 NO Maximum Displacement 0.043972 0.001800 NO RMS Displacement 0.019424 0.001200 NO Predicted change in Energy=-4.788949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.176919 -4.203307 -1.897560 2 17 0 0.008743 -1.518762 -3.753460 3 17 0 3.029599 -3.624447 -3.637237 4 17 0 -3.188502 -2.082862 -2.025524 5 35 0 -0.059139 -4.861927 -5.737585 6 35 0 -0.105548 -0.846498 0.067715 7 13 0 -1.050114 -2.007731 -1.665228 8 13 0 0.893534 -3.717677 -3.999172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.268886 0.000000 3 Cl 3.693686 3.684154 0.000000 4 Cl 3.685416 3.677818 6.605973 0.000000 5 Br 3.897877 3.888202 3.934860 5.594239 0.000000 6 Br 3.890445 3.881543 5.592210 3.926174 7.058847 7 Al 2.374237 2.391858 4.811096 2.169829 5.070756 8 Al 2.408003 2.382952 2.168516 4.819847 2.288880 6 7 8 6 Br 0.000000 7 Al 2.289924 0.000000 8 Al 5.077539 3.485539 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 0.004767 -0.003838 -1.641592 2 17 0 0.001753 0.000829 1.627289 3 17 0 -1.805581 2.767035 -0.002016 4 17 0 1.808916 -2.762359 0.007013 5 35 0 -3.435249 -0.814484 0.002361 6 35 0 3.433693 0.811846 0.005434 7 13 0 1.630928 -0.599983 -0.017641 8 13 0 -1.639626 0.604906 0.008826 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5984701 0.2086372 0.1746881 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1607.4611164279 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= 124 RedAO= T EigKep= 4.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ak7611\3rdyearlab\NEW_3RDYEARLAB\Lewis acids and bases\AK_AlCl2Br__isomer2_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000484 -0.000181 0.003161 Ang= -0.37 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+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=31077967. 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) = -7438.22897315 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.001003095 -0.001045355 -0.001008026 2 17 0.000230480 0.000497783 -0.000647685 3 17 0.000278327 0.000002052 0.000117183 4 17 -0.000220766 -0.000287942 -0.000051020 5 35 -0.000017179 -0.000133416 -0.000149183 6 35 0.000119495 -0.000128066 0.000234503 7 13 -0.000244007 0.001243981 0.000094867 8 13 -0.001149445 -0.000149038 0.001409360 ------------------------------------------------------------------- Cartesian Forces: Max 0.001409360 RMS 0.000616871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001321677 RMS 0.000413787 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -5.63D-04 DEPred=-4.79D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 1.6889D+00 3.5538D-01 Trust test= 1.18D+00 RLast= 1.18D-01 DXMaxT set to 1.00D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03971 0.06520 0.10802 0.10824 0.13063 Eigenvalues --- 0.13392 0.14084 0.14441 0.14662 0.14667 Eigenvalues --- 0.15065 0.16129 0.18329 0.19126 0.24517 Eigenvalues --- 0.28243 0.34009 0.37281 RFO step: Lambda=-2.57099295D-05 EMin= 3.97095377D-02 Quartic linear search produced a step of 0.06639. Iteration 1 RMS(Cart)= 0.00374988 RMS(Int)= 0.00000675 Iteration 2 RMS(Cart)= 0.00000861 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.48666 0.00102 0.00366 0.00217 0.00582 4.49248 R2 4.55047 -0.00132 0.00229 -0.00509 -0.00281 4.54766 R3 4.51996 0.00043 0.00337 0.00090 0.00427 4.52423 R4 4.50313 0.00021 0.00325 0.00007 0.00332 4.50645 R5 4.09790 0.00029 0.00075 0.00070 0.00144 4.09934 R6 4.10038 0.00023 0.00069 0.00034 0.00103 4.10141 R7 4.32536 0.00019 -0.00048 0.00238 0.00191 4.32726 R8 4.32733 0.00016 -0.00054 0.00216 0.00162 4.32895 A1 1.63324 -0.00043 -0.00014 -0.00269 -0.00284 1.63040 A2 1.63660 -0.00066 -0.00031 -0.00363 -0.00394 1.63266 A3 1.51156 0.00028 0.00007 0.00234 0.00240 1.51396 A4 1.89039 -0.00048 -0.00073 -0.00298 -0.00371 1.88668 A5 1.97284 -0.00043 -0.00022 -0.00261 -0.00284 1.96999 A6 1.87380 0.00014 -0.00130 0.00151 0.00021 1.87401 A7 1.95458 0.00025 -0.00068 0.00209 0.00141 1.95599 A8 2.15284 0.00026 0.00209 0.00041 0.00249 2.15533 A9 1.50179 0.00081 0.00038 0.00399 0.00437 1.50616 A10 1.87642 -0.00028 -0.00088 -0.00125 -0.00213 1.87429 A11 1.95737 -0.00012 -0.00033 -0.00017 -0.00050 1.95687 A12 1.88479 -0.00013 -0.00114 -0.00017 -0.00132 1.88348 A13 1.96609 -0.00003 -0.00070 0.00057 -0.00014 1.96595 A14 2.16307 -0.00001 0.00203 -0.00128 0.00075 2.16382 D1 0.00091 -0.00002 0.00000 -0.00021 -0.00021 0.00070 D2 1.87140 0.00019 -0.00138 0.00203 0.00065 1.87205 D3 -1.96225 -0.00037 0.00075 -0.00323 -0.00247 -1.96472 D4 -0.00091 0.00002 0.00000 0.00021 0.00021 -0.00070 D5 1.87755 0.00013 -0.00111 0.00123 0.00012 1.87767 D6 -1.97084 -0.00027 0.00063 -0.00203 -0.00140 -1.97224 D7 -0.00092 0.00003 0.00000 0.00022 0.00021 -0.00071 D8 -1.88819 0.00043 0.00080 0.00255 0.00335 -1.88483 D9 1.98007 -0.00030 -0.00030 -0.00142 -0.00172 1.97835 D10 0.00091 -0.00002 0.00000 -0.00021 -0.00021 0.00070 D11 -1.86900 0.00001 0.00084 -0.00017 0.00068 -1.86832 D12 1.96221 0.00019 -0.00026 0.00135 0.00109 1.96330 Item Value Threshold Converged? Maximum Force 0.001322 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.009185 0.001800 NO RMS Displacement 0.003754 0.001200 NO Predicted change in Energy=-1.491670D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.176309 -4.204694 -1.897189 2 17 0 0.009632 -1.513901 -3.757808 3 17 0 3.027716 -3.623610 -3.633272 4 17 0 -3.187582 -2.087337 -2.027393 5 35 0 -0.061504 -4.862809 -5.736300 6 35 0 -0.102776 -0.849019 0.069224 7 13 0 -1.048855 -2.005264 -1.667360 8 13 0 0.891331 -3.716576 -3.997953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.276712 0.000000 3 Cl 3.690179 3.684456 0.000000 4 Cl 3.683466 3.680400 6.600675 0.000000 5 Br 3.896802 3.890331 3.937210 5.588524 0.000000 6 Br 3.890082 3.885985 5.586305 3.930046 7.058067 7 Al 2.377320 2.394119 4.806483 2.170372 5.069190 8 Al 2.406517 2.384710 2.169280 4.814049 2.289890 6 7 8 6 Br 0.000000 7 Al 2.290784 0.000000 8 Al 5.074747 3.482036 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 0.004345 -0.003225 -1.642347 2 17 0 0.000653 0.000885 1.634361 3 17 0 -1.797384 2.768763 -0.003056 4 17 0 1.800594 -2.765079 0.004946 5 35 0 -3.435367 -0.811547 0.000839 6 35 0 3.434038 0.809431 0.003718 7 13 0 1.629451 -0.601545 -0.013638 8 13 0 -1.636606 0.605485 0.009342 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5976661 0.2087532 0.1748080 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1607.1744962154 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= 124 RedAO= T EigKep= 4.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ak7611\3rdyearlab\NEW_3RDYEARLAB\Lewis acids and bases\AK_AlCl2Br__isomer2_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000039 0.000018 0.000624 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=31077967. 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) = -7438.22899550 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000872685 -0.000463163 -0.001154194 2 17 0.000090043 -0.000023449 -0.000123497 3 17 0.000103488 0.000012512 0.000020193 4 17 -0.000035991 -0.000175595 -0.000026021 5 35 0.000105978 0.000030962 0.000028033 6 35 -0.000020004 -0.000187600 -0.000014150 7 13 -0.000154751 0.001066629 0.000112755 8 13 -0.000961447 -0.000260296 0.001156881 ------------------------------------------------------------------- Cartesian Forces: Max 0.001156881 RMS 0.000497070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001299765 RMS 0.000286439 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -2.24D-05 DEPred=-1.49D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 1.6889D+00 4.1426D-02 Trust test= 1.50D+00 RLast= 1.38D-02 DXMaxT set to 1.00D+00 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.03969 0.05931 0.08675 0.10808 0.11477 Eigenvalues --- 0.13368 0.14089 0.14367 0.14642 0.14702 Eigenvalues --- 0.14792 0.16478 0.18492 0.19355 0.22632 Eigenvalues --- 0.26225 0.33997 0.36918 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-8.42382860D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.90568 -0.90568 Iteration 1 RMS(Cart)= 0.00451375 RMS(Int)= 0.00001529 Iteration 2 RMS(Cart)= 0.00001406 RMS(Int)= 0.00000847 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49248 0.00069 0.00528 0.00187 0.00715 4.49963 R2 4.54766 -0.00130 -0.00254 -0.00698 -0.00953 4.53813 R3 4.52423 0.00001 0.00387 -0.00067 0.00320 4.52743 R4 4.50645 -0.00002 0.00301 -0.00067 0.00234 4.50879 R5 4.09934 0.00010 0.00131 0.00063 0.00194 4.10128 R6 4.10141 0.00004 0.00093 0.00004 0.00097 4.10238 R7 4.32726 -0.00008 0.00173 -0.00220 -0.00047 4.32679 R8 4.32895 -0.00011 0.00147 -0.00266 -0.00119 4.32777 A1 1.63040 -0.00004 -0.00257 0.00091 -0.00167 1.62873 A2 1.63266 -0.00018 -0.00357 0.00001 -0.00355 1.62911 A3 1.51396 -0.00010 0.00217 -0.00139 0.00078 1.51474 A4 1.88668 -0.00025 -0.00336 -0.00187 -0.00525 1.88143 A5 1.96999 -0.00021 -0.00258 -0.00137 -0.00396 1.96603 A6 1.87401 0.00011 0.00019 0.00086 0.00105 1.87506 A7 1.95599 0.00022 0.00128 0.00189 0.00317 1.95915 A8 2.15533 0.00016 0.00226 0.00112 0.00335 2.15868 A9 1.50616 0.00032 0.00396 0.00047 0.00443 1.51060 A10 1.87429 -0.00008 -0.00193 -0.00004 -0.00197 1.87233 A11 1.95687 0.00004 -0.00045 0.00108 0.00062 1.95749 A12 1.88348 -0.00009 -0.00119 -0.00063 -0.00182 1.88166 A13 1.96595 0.00000 -0.00013 0.00033 0.00020 1.96615 A14 2.16382 -0.00007 0.00068 -0.00079 -0.00011 2.16370 D1 0.00070 -0.00002 -0.00019 -0.00020 -0.00039 0.00031 D2 1.87205 0.00006 0.00058 0.00018 0.00075 1.87279 D3 -1.96472 -0.00019 -0.00224 -0.00151 -0.00373 -1.96845 D4 -0.00070 0.00002 0.00019 0.00020 0.00039 -0.00031 D5 1.87767 0.00002 0.00011 -0.00032 -0.00021 1.87745 D6 -1.97224 -0.00012 -0.00126 -0.00046 -0.00173 -1.97397 D7 -0.00071 0.00002 0.00019 0.00020 0.00040 -0.00031 D8 -1.88483 0.00031 0.00304 0.00256 0.00561 -1.87922 D9 1.97835 -0.00023 -0.00155 -0.00165 -0.00321 1.97514 D10 0.00070 -0.00002 -0.00019 -0.00020 -0.00039 0.00031 D11 -1.86832 -0.00003 0.00061 -0.00029 0.00033 -1.86799 D12 1.96330 0.00016 0.00098 0.00121 0.00219 1.96549 Item Value Threshold Converged? Maximum Force 0.001300 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.010809 0.001800 NO RMS Displacement 0.004517 0.001200 NO Predicted change in Energy=-1.370805D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.174995 -4.204143 -1.898624 2 17 0 0.010878 -1.509407 -3.762552 3 17 0 3.025051 -3.623125 -3.629265 4 17 0 -3.186435 -2.093057 -2.028889 5 35 0 -0.063224 -4.863724 -5.733899 6 35 0 -0.100167 -0.853319 0.071152 7 13 0 -1.047423 -2.000455 -1.669997 8 13 0 0.887968 -3.715981 -3.995978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.281826 0.000000 3 Cl 3.684155 3.683858 0.000000 4 Cl 3.680004 3.683619 6.594306 0.000000 5 Br 3.893183 3.891419 3.937767 5.581948 0.000000 6 Br 3.887626 3.891024 5.579597 3.933469 7.055730 7 Al 2.381101 2.395812 4.801753 2.170888 5.067766 8 Al 2.401476 2.385948 2.170305 4.806671 2.289639 6 7 8 6 Br 0.000000 7 Al 2.290156 0.000000 8 Al 5.070779 3.478356 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 0.003613 -0.002095 -1.640159 2 17 0 -0.001194 0.000927 1.641663 3 17 0 -1.789503 2.769368 -0.004089 4 17 0 1.792198 -2.767441 0.001868 5 35 0 -3.434637 -0.808276 -0.001445 6 35 0 3.433675 0.807153 0.001009 7 13 0 1.628956 -0.602718 -0.007015 8 13 0 -1.633056 0.604750 0.009127 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5973379 0.2089619 0.1749965 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1607.3884823800 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= 124 RedAO= T EigKep= 4.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ak7611\3rdyearlab\NEW_3RDYEARLAB\Lewis acids and bases\AK_AlCl2Br__isomer2_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000075 0.000029 0.000581 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=31077967. 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) = -7438.22901396 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000593718 -0.000078892 -0.000959171 2 17 -0.000110518 -0.000300568 0.000354009 3 17 -0.000098248 0.000031723 -0.000091553 4 17 0.000149022 -0.000014168 -0.000010410 5 35 0.000070955 0.000027717 -0.000066621 6 35 -0.000014310 -0.000015243 -0.000001023 7 13 -0.000205886 0.000605851 -0.000138519 8 13 -0.000384734 -0.000256420 0.000913287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959171 RMS 0.000355630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000923344 RMS 0.000215443 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.85D-05 DEPred=-1.37D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 1.6889D+00 5.5108D-02 Trust test= 1.35D+00 RLast= 1.84D-02 DXMaxT set to 1.00D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.03959 0.04802 0.06670 0.10808 0.11592 Eigenvalues --- 0.13342 0.14021 0.14360 0.14658 0.14751 Eigenvalues --- 0.14968 0.16514 0.18572 0.19822 0.22022 Eigenvalues --- 0.27225 0.34193 0.37918 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-4.09840274D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.97117 -1.59032 0.61916 Iteration 1 RMS(Cart)= 0.00259837 RMS(Int)= 0.00000631 Iteration 2 RMS(Cart)= 0.00000543 RMS(Int)= 0.00000386 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49963 0.00043 0.00333 0.00147 0.00480 4.50443 R2 4.53813 -0.00092 -0.00751 -0.00435 -0.01186 4.52627 R3 4.52743 -0.00038 0.00046 -0.00139 -0.00093 4.52650 R4 4.50879 -0.00009 0.00021 -0.00031 -0.00009 4.50869 R5 4.10128 -0.00011 0.00099 -0.00047 0.00052 4.10180 R6 4.10238 -0.00015 0.00031 -0.00068 -0.00037 4.10201 R7 4.32679 0.00001 -0.00164 0.00260 0.00096 4.32775 R8 4.32777 -0.00001 -0.00216 0.00244 0.00029 4.32805 A1 1.62873 0.00022 0.00014 0.00060 0.00073 1.62947 A2 1.62911 0.00021 -0.00101 0.00031 -0.00069 1.62842 A3 1.51474 -0.00032 -0.00073 -0.00095 -0.00167 1.51307 A4 1.88143 0.00002 -0.00280 -0.00024 -0.00304 1.87840 A5 1.96603 0.00006 -0.00208 0.00009 -0.00199 1.96404 A6 1.87506 0.00001 0.00089 -0.00013 0.00075 1.87581 A7 1.95915 0.00010 0.00220 0.00058 0.00277 1.96193 A8 2.15868 0.00003 0.00171 0.00025 0.00195 2.16063 A9 1.51060 -0.00010 0.00160 0.00004 0.00163 1.51223 A10 1.87233 0.00014 -0.00059 0.00091 0.00032 1.87265 A11 1.95749 0.00018 0.00091 0.00130 0.00222 1.95971 A12 1.88166 -0.00006 -0.00095 -0.00075 -0.00170 1.87995 A13 1.96615 -0.00001 0.00028 -0.00023 0.00005 1.96620 A14 2.16370 -0.00012 -0.00057 -0.00091 -0.00148 2.16222 D1 0.00031 0.00000 -0.00025 -0.00006 -0.00031 0.00000 D2 1.87279 -0.00010 0.00033 -0.00050 -0.00017 1.87262 D3 -1.96845 0.00003 -0.00209 -0.00029 -0.00239 -1.97084 D4 -0.00031 0.00000 0.00025 0.00006 0.00031 0.00000 D5 1.87745 -0.00009 -0.00028 -0.00068 -0.00096 1.87649 D6 -1.97397 0.00004 -0.00081 0.00015 -0.00067 -1.97463 D7 -0.00031 0.00000 0.00025 0.00006 0.00031 0.00000 D8 -1.87922 0.00008 0.00337 0.00061 0.00399 -1.87524 D9 1.97514 -0.00006 -0.00206 -0.00018 -0.00224 1.97290 D10 0.00031 0.00000 -0.00025 -0.00006 -0.00031 0.00000 D11 -1.86799 -0.00011 -0.00010 -0.00100 -0.00110 -1.86909 D12 1.96549 0.00014 0.00146 0.00136 0.00281 1.96830 Item Value Threshold Converged? Maximum Force 0.000923 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.007193 0.001800 NO RMS Displacement 0.002599 0.001200 NO Predicted change in Energy=-5.847272D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.173629 -4.202617 -1.900936 2 17 0 0.011495 -1.508971 -3.763862 3 17 0 3.023057 -3.622604 -3.628464 4 17 0 -3.185499 -2.095748 -2.029713 5 35 0 -0.063045 -4.864579 -5.733858 6 35 0 -0.099310 -0.854948 0.073581 7 13 0 -1.046924 -1.996648 -1.671142 8 13 0 0.885507 -3.717094 -3.993658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.280319 0.000000 3 Cl 3.679616 3.681750 0.000000 4 Cl 3.677885 3.684067 6.590407 0.000000 5 Br 3.891236 3.891856 3.936904 5.580039 0.000000 6 Br 3.887303 3.894354 5.578013 3.935478 7.057252 7 Al 2.383642 2.395320 4.799958 2.170690 5.069390 8 Al 2.395201 2.385898 2.170579 4.801972 2.290146 6 7 8 6 Br 0.000000 7 Al 2.290307 0.000000 8 Al 5.069929 3.476825 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 0.002608 -0.000989 -1.637111 2 17 0 -0.002350 0.000748 1.643204 3 17 0 -1.786160 2.768712 -0.003514 4 17 0 1.787935 -2.768371 0.000277 5 35 0 -3.435649 -0.805976 -0.002456 6 35 0 3.435077 0.805829 -0.000551 7 13 0 1.629694 -0.603459 -0.002678 8 13 0 -1.630816 0.603724 0.007041 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5977537 0.2089579 0.1750082 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1607.5697306437 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= 124 RedAO= T EigKep= 4.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ak7611\3rdyearlab\NEW_3RDYEARLAB\Lewis acids and bases\AK_AlCl2Br__isomer2_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000089 0.000004 0.000332 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=31077967. 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) = -7438.22902481 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000291210 -0.000144046 -0.000449007 2 17 -0.000229008 -0.000115526 0.000439100 3 17 -0.000090889 0.000028484 -0.000110890 4 17 0.000113764 0.000065535 -0.000002467 5 35 0.000090270 0.000093955 0.000025326 6 35 -0.000069280 -0.000004165 -0.000108887 7 13 -0.000076613 0.000416095 -0.000134413 8 13 -0.000029454 -0.000340332 0.000341239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449007 RMS 0.000211036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000437482 RMS 0.000158766 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -1.09D-05 DEPred=-5.85D-06 R= 1.86D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-02 DXNew= 1.6889D+00 4.6993D-02 Trust test= 1.86D+00 RLast= 1.57D-02 DXMaxT set to 1.00D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.03624 0.04004 0.06547 0.10808 0.11690 Eigenvalues --- 0.13315 0.14101 0.14371 0.14660 0.14730 Eigenvalues --- 0.15376 0.16347 0.18546 0.19667 0.19966 Eigenvalues --- 0.26560 0.34534 0.38092 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.08977947D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.66514 -0.60927 -0.37345 0.31757 Iteration 1 RMS(Cart)= 0.00159863 RMS(Int)= 0.00000423 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000368 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50443 0.00037 0.00174 0.00219 0.00393 4.50836 R2 4.52627 -0.00035 -0.00753 -0.00084 -0.00837 4.51790 R3 4.52650 -0.00044 -0.00180 -0.00043 -0.00222 4.52428 R4 4.50869 0.00008 -0.00099 0.00125 0.00026 4.50896 R5 4.10180 -0.00011 -0.00001 -0.00015 -0.00016 4.10164 R6 4.10201 -0.00012 -0.00052 -0.00019 -0.00071 4.10130 R7 4.32775 -0.00010 0.00000 -0.00048 -0.00047 4.32728 R8 4.32805 -0.00011 -0.00039 -0.00055 -0.00094 4.32711 A1 1.62947 0.00015 0.00130 -0.00018 0.00112 1.63059 A2 1.62842 0.00024 0.00059 -0.00006 0.00053 1.62895 A3 1.51307 -0.00021 -0.00183 -0.00002 -0.00185 1.51122 A4 1.87840 0.00013 -0.00113 0.00028 -0.00085 1.87754 A5 1.96404 0.00014 -0.00064 0.00036 -0.00028 1.96377 A6 1.87581 -0.00004 0.00049 -0.00052 -0.00003 1.87578 A7 1.96193 -0.00002 0.00158 -0.00036 0.00121 1.96314 A8 2.16063 -0.00005 0.00069 0.00018 0.00088 2.16151 A9 1.51223 -0.00017 -0.00006 0.00026 0.00020 1.51243 A10 1.87265 0.00019 0.00078 0.00082 0.00160 1.87425 A11 1.95971 0.00015 0.00167 0.00062 0.00230 1.96201 A12 1.87995 -0.00003 -0.00082 -0.00060 -0.00142 1.87853 A13 1.96620 -0.00005 0.00009 -0.00065 -0.00057 1.96563 A14 2.16222 -0.00011 -0.00123 -0.00025 -0.00148 2.16074 D1 0.00000 0.00001 -0.00016 0.00003 -0.00013 -0.00013 D2 1.87262 -0.00010 -0.00028 -0.00051 -0.00078 1.87184 D3 -1.97084 0.00010 -0.00101 0.00039 -0.00063 -1.97147 D4 0.00000 -0.00001 0.00016 -0.00003 0.00013 0.00013 D5 1.87649 -0.00009 -0.00069 -0.00055 -0.00124 1.87525 D6 -1.97463 0.00010 -0.00010 0.00050 0.00041 -1.97423 D7 0.00000 -0.00001 0.00016 -0.00003 0.00013 0.00013 D8 -1.87524 -0.00008 0.00190 -0.00030 0.00160 -1.87363 D9 1.97290 0.00006 -0.00113 0.00031 -0.00082 1.97208 D10 0.00000 0.00001 -0.00016 0.00003 -0.00013 -0.00013 D11 -1.86909 -0.00014 -0.00093 -0.00089 -0.00182 -1.87091 D12 1.96830 0.00010 0.00165 0.00075 0.00239 1.97070 Item Value Threshold Converged? Maximum Force 0.000437 0.000450 YES RMS Force 0.000159 0.000300 YES Maximum Displacement 0.003851 0.001800 NO RMS Displacement 0.001599 0.001200 NO Predicted change in Energy=-3.068148D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.172635 -4.202375 -1.902348 2 17 0 0.011461 -1.510271 -3.763024 3 17 0 3.022210 -3.621961 -3.629808 4 17 0 -3.185028 -2.095711 -2.030271 5 35 0 -0.062019 -4.864159 -5.734355 6 35 0 -0.099585 -0.854836 0.074355 7 13 0 -1.047044 -1.994766 -1.670953 8 13 0 0.884294 -3.719132 -3.991647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.277717 0.000000 3 Cl 3.678047 3.679890 0.000000 4 Cl 3.678167 3.682759 6.589216 0.000000 5 Br 3.890304 3.891029 3.935053 5.580119 0.000000 6 Br 3.888279 3.894535 5.578836 3.935630 7.058130 7 Al 2.385723 2.394145 4.800386 2.170317 5.070988 8 Al 2.390772 2.386037 2.170497 4.800195 2.289896 6 7 8 6 Br 0.000000 7 Al 2.289808 0.000000 8 Al 5.069969 3.476942 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 0.001454 -0.000136 -1.636127 2 17 0 -0.002450 0.000380 1.641588 3 17 0 -1.786768 2.767463 -0.001901 4 17 0 1.787527 -2.768075 0.000139 5 35 0 -3.436003 -0.805305 -0.002094 6 35 0 3.435796 0.805773 -0.000732 7 13 0 1.630965 -0.603414 -0.001372 8 13 0 -1.630099 0.602636 0.004145 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5982683 0.2089273 0.1749945 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1607.7927516868 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= 124 RedAO= T EigKep= 4.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ak7611\3rdyearlab\NEW_3RDYEARLAB\Lewis acids and bases\AK_AlCl2Br__isomer2_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000084 -0.000027 0.000013 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=31077967. 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) = -7438.22902961 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000064269 -0.000229849 -0.000026946 2 17 -0.000252381 0.000082727 0.000371971 3 17 -0.000019311 0.000008938 -0.000070759 4 17 0.000016431 0.000059832 0.000013484 5 35 0.000025427 0.000031770 -0.000015937 6 35 -0.000031646 0.000041484 -0.000027642 7 13 0.000015713 0.000243734 -0.000261790 8 13 0.000181498 -0.000238636 0.000017619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371971 RMS 0.000144318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365290 RMS 0.000107874 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -4.80D-06 DEPred=-3.07D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 1.6889D+00 3.3893D-02 Trust test= 1.56D+00 RLast= 1.13D-02 DXMaxT set to 1.00D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.03409 0.03989 0.06736 0.10808 0.11815 Eigenvalues --- 0.13236 0.13915 0.14362 0.14585 0.14664 Eigenvalues --- 0.14803 0.15967 0.16672 0.18559 0.19867 Eigenvalues --- 0.25086 0.34745 0.35802 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.55095399D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.28247 -1.82495 0.17218 0.80959 -0.43929 Iteration 1 RMS(Cart)= 0.00170906 RMS(Int)= 0.00000427 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50836 0.00029 0.00235 0.00062 0.00297 4.51133 R2 4.51790 0.00005 -0.00201 -0.00013 -0.00214 4.51576 R3 4.52428 -0.00037 -0.00165 -0.00097 -0.00262 4.52166 R4 4.50896 0.00020 0.00098 0.00053 0.00151 4.51047 R5 4.10164 -0.00003 -0.00056 0.00036 -0.00020 4.10144 R6 4.10130 -0.00002 -0.00061 0.00036 -0.00025 4.10106 R7 4.32728 -0.00001 -0.00011 0.00010 -0.00001 4.32727 R8 4.32711 -0.00001 -0.00021 0.00008 -0.00013 4.32698 A1 1.63059 0.00002 0.00041 -0.00002 0.00038 1.63097 A2 1.62895 0.00014 0.00064 0.00020 0.00084 1.62979 A3 1.51122 -0.00004 -0.00070 -0.00001 -0.00071 1.51051 A4 1.87754 0.00010 0.00086 -0.00008 0.00078 1.87833 A5 1.96377 0.00010 0.00094 -0.00015 0.00078 1.96455 A6 1.87578 -0.00002 -0.00074 0.00048 -0.00025 1.87553 A7 1.96314 -0.00005 -0.00050 0.00016 -0.00033 1.96281 A8 2.16151 -0.00008 -0.00008 -0.00029 -0.00036 2.16115 A9 1.51243 -0.00011 -0.00035 -0.00017 -0.00051 1.51192 A10 1.87425 0.00014 0.00167 0.00030 0.00197 1.87622 A11 1.96201 0.00007 0.00129 -0.00002 0.00127 1.96328 A12 1.87853 0.00001 -0.00081 0.00024 -0.00057 1.87796 A13 1.96563 -0.00004 -0.00089 -0.00006 -0.00095 1.96468 A14 2.16074 -0.00007 -0.00073 -0.00025 -0.00098 2.15976 D1 -0.00013 0.00001 0.00005 0.00003 0.00008 -0.00005 D2 1.87184 -0.00002 -0.00089 0.00052 -0.00038 1.87146 D3 -1.97147 0.00007 0.00078 -0.00013 0.00066 -1.97081 D4 0.00013 -0.00001 -0.00005 -0.00003 -0.00008 0.00005 D5 1.87525 -0.00003 -0.00094 0.00019 -0.00076 1.87449 D6 -1.97423 0.00007 0.00091 0.00011 0.00103 -1.97320 D7 0.00013 -0.00001 -0.00006 -0.00003 -0.00008 0.00005 D8 -1.87363 -0.00010 -0.00071 0.00004 -0.00067 -1.87430 D9 1.97208 0.00007 0.00060 -0.00018 0.00043 1.97251 D10 -0.00013 0.00001 0.00005 0.00003 0.00008 -0.00005 D11 -1.87091 -0.00010 -0.00156 -0.00025 -0.00181 -1.87272 D12 1.97070 0.00003 0.00121 -0.00007 0.00114 1.97183 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.004267 0.001800 NO RMS Displacement 0.001709 0.001200 NO Predicted change in Energy=-4.779544D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.172341 -4.203703 -1.902308 2 17 0 0.010926 -1.511645 -3.761163 3 17 0 3.022835 -3.621620 -3.632066 4 17 0 -3.185349 -2.094003 -2.030357 5 35 0 -0.061041 -4.863204 -5.735393 6 35 0 -0.100388 -0.853281 0.074028 7 13 0 -1.047535 -1.994766 -1.670340 8 13 0 0.884547 -3.720990 -3.990453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.276600 0.000000 3 Cl 3.679678 3.679708 0.000000 4 Cl 3.680414 3.681169 6.590951 0.000000 5 Br 3.890998 3.890464 3.933930 5.581851 0.000000 6 Br 3.890554 3.892881 5.581519 3.935074 7.059065 7 Al 2.387294 2.392758 4.802388 2.170186 5.072056 8 Al 2.389639 2.386837 2.170390 4.801366 2.289892 6 7 8 6 Br 0.000000 7 Al 2.289737 0.000000 8 Al 5.070883 3.477889 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 0.000510 0.000165 -1.637600 2 17 0 -0.001504 0.000014 1.638999 3 17 0 -1.789750 2.766800 -0.000306 4 17 0 1.789690 -2.767478 0.000823 5 35 0 -3.436183 -0.806024 -0.000815 6 35 0 3.436224 0.806558 0.000085 7 13 0 1.631810 -0.603045 -0.002310 8 13 0 -1.630542 0.602258 0.001768 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5984150 0.2088445 0.1749333 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1607.7109421602 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= 124 RedAO= T EigKep= 4.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ak7611\3rdyearlab\NEW_3RDYEARLAB\Lewis acids and bases\AK_AlCl2Br__isomer2_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000046 -0.000048 -0.000178 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=31077967. 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) = -7438.22903183 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010335 -0.000170124 0.000086314 2 17 -0.000178776 0.000111983 0.000248632 3 17 0.000003832 -0.000008398 -0.000013490 4 17 -0.000018799 0.000002253 0.000032654 5 35 0.000001324 0.000000058 0.000002117 6 35 -0.000016414 0.000003411 0.000012314 7 13 0.000062634 0.000182706 -0.000280641 8 13 0.000156533 -0.000121890 -0.000087901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280641 RMS 0.000113302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243098 RMS 0.000065492 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 Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -2.22D-06 DEPred=-4.78D-07 R= 4.64D+00 TightC=F SS= 1.41D+00 RLast= 6.40D-03 DXNew= 1.6889D+00 1.9194D-02 Trust test= 4.64D+00 RLast= 6.40D-03 DXMaxT set to 1.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.03174 0.03981 0.06341 0.08384 0.10809 Eigenvalues --- 0.11930 0.13561 0.14376 0.14506 0.14677 Eigenvalues --- 0.14877 0.16038 0.17191 0.18594 0.19857 Eigenvalues --- 0.22624 0.29698 0.35184 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.89353900D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.87174 -1.14178 0.31740 0.03149 -0.07885 Iteration 1 RMS(Cart)= 0.00100282 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51133 0.00015 0.00232 0.00030 0.00262 4.51395 R2 4.51576 0.00010 -0.00092 -0.00006 -0.00098 4.51479 R3 4.52166 -0.00024 -0.00148 -0.00101 -0.00249 4.51917 R4 4.51047 0.00018 0.00143 0.00041 0.00184 4.51231 R5 4.10144 0.00000 0.00004 -0.00014 -0.00010 4.10134 R6 4.10106 0.00001 0.00003 -0.00007 -0.00003 4.10102 R7 4.32727 0.00000 0.00013 -0.00016 -0.00003 4.32724 R8 4.32698 0.00001 0.00006 -0.00009 -0.00003 4.32694 A1 1.63097 -0.00004 -0.00006 -0.00005 -0.00011 1.63086 A2 1.62979 0.00004 0.00028 0.00015 0.00043 1.63021 A3 1.51051 0.00004 -0.00014 0.00006 -0.00008 1.51043 A4 1.87833 0.00000 0.00036 -0.00019 0.00017 1.87849 A5 1.96455 -0.00001 0.00035 -0.00028 0.00007 1.96462 A6 1.87553 0.00005 -0.00009 0.00061 0.00051 1.87604 A7 1.96281 0.00000 -0.00024 0.00026 0.00002 1.96283 A8 2.16115 -0.00005 -0.00019 -0.00031 -0.00052 2.16063 A9 1.51192 -0.00004 -0.00007 -0.00016 -0.00023 1.51168 A10 1.87622 0.00003 0.00115 0.00014 0.00129 1.87751 A11 1.96328 -0.00001 0.00064 -0.00011 0.00053 1.96380 A12 1.87796 0.00003 -0.00033 0.00025 -0.00008 1.87788 A13 1.96468 0.00000 -0.00066 0.00001 -0.00065 1.96403 A14 2.15976 -0.00002 -0.00053 -0.00013 -0.00066 2.15910 D1 -0.00005 0.00000 0.00006 0.00001 0.00007 0.00002 D2 1.87146 0.00007 -0.00007 0.00066 0.00059 1.87205 D3 -1.97081 -0.00002 0.00034 -0.00026 0.00007 -1.97074 D4 0.00005 0.00000 -0.00006 -0.00001 -0.00007 -0.00002 D5 1.87449 0.00002 -0.00039 0.00021 -0.00018 1.87431 D6 -1.97320 0.00002 0.00062 0.00006 0.00068 -1.97252 D7 0.00005 0.00000 -0.00006 -0.00001 -0.00007 -0.00002 D8 -1.87430 -0.00002 -0.00039 0.00015 -0.00024 -1.87454 D9 1.97251 0.00000 0.00024 -0.00026 -0.00002 1.97249 D10 -0.00005 0.00000 0.00006 0.00001 0.00007 0.00002 D11 -1.87272 -0.00002 -0.00111 -0.00010 -0.00121 -1.87393 D12 1.97183 -0.00002 0.00065 -0.00018 0.00047 1.97230 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.002662 0.001800 NO RMS Displacement 0.001003 0.001200 YES Predicted change in Energy=-5.848465D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.172250 -4.204627 -1.902253 2 17 0 0.010574 -1.511962 -3.760105 3 17 0 3.023460 -3.621828 -3.633474 4 17 0 -3.185749 -2.093243 -2.029903 5 35 0 -0.060442 -4.862617 -5.735824 6 35 0 -0.101022 -0.852575 0.073789 7 13 0 -1.047822 -1.994314 -1.670579 8 13 0 0.884905 -3.722046 -3.989702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.276505 0.000000 3 Cl 3.680944 3.680360 0.000000 4 Cl 3.681767 3.680756 6.592593 0.000000 5 Br 3.891236 3.890423 3.933177 5.583083 0.000000 6 Br 3.891795 3.891785 5.583454 3.934503 7.059298 7 Al 2.388678 2.391441 4.803863 2.170168 5.072307 8 Al 2.389122 2.387811 2.170336 4.802502 2.289875 6 7 8 6 Br 0.000000 7 Al 2.289720 0.000000 8 Al 5.071279 3.478336 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 -0.000103 0.000235 -1.638563 2 17 0 -0.000688 -0.000149 1.637942 3 17 0 -1.792201 2.766405 0.000349 4 17 0 1.791599 -2.767008 0.000821 5 35 0 -3.436050 -0.806779 -0.000053 6 35 0 3.436253 0.807265 0.000410 7 13 0 1.632150 -0.602707 -0.002105 8 13 0 -1.630874 0.602073 0.000425 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5984224 0.2087980 0.1749000 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1607.6288504810 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= 124 RedAO= T EigKep= 4.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ak7611\3rdyearlab\NEW_3RDYEARLAB\Lewis acids and bases\AK_AlCl2Br__isomer2_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 -0.000036 -0.000162 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=31077967. 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) = -7438.22903274 A.U. after 6 cycles NFock= 6 Conv=0.71D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000043514 -0.000064198 0.000103346 2 17 -0.000106534 0.000079106 0.000154179 3 17 0.000005212 -0.000004204 0.000020546 4 17 -0.000020678 -0.000024099 0.000028589 5 35 -0.000015516 -0.000013141 0.000003825 6 35 -0.000002825 -0.000011467 0.000029274 7 13 0.000064873 0.000093337 -0.000227796 8 13 0.000118983 -0.000055334 -0.000111964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227796 RMS 0.000080715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146450 RMS 0.000046612 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 6 7 8 9 10 11 12 13 14 DE= -9.10D-07 DEPred=-5.85D-07 R= 1.56D+00 Trust test= 1.56D+00 RLast= 4.86D-03 DXMaxT set to 1.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.02752 0.03975 0.05471 0.07090 0.10810 Eigenvalues --- 0.11970 0.13787 0.14394 0.14533 0.14678 Eigenvalues --- 0.15174 0.16120 0.17136 0.18654 0.19950 Eigenvalues --- 0.20542 0.27591 0.35436 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.00844061D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.72839 -2.58800 0.85086 -0.00806 0.01682 Iteration 1 RMS(Cart)= 0.00074961 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51395 0.00003 0.00185 -0.00020 0.00165 4.51560 R2 4.51479 0.00009 0.00043 0.00009 0.00052 4.51530 R3 4.51917 -0.00015 -0.00201 -0.00052 -0.00253 4.51664 R4 4.51231 0.00012 0.00188 0.00008 0.00196 4.51427 R5 4.10134 0.00001 -0.00001 -0.00006 -0.00006 4.10128 R6 4.10102 0.00001 0.00017 -0.00004 0.00013 4.10115 R7 4.32724 0.00001 -0.00006 0.00019 0.00013 4.32737 R8 4.32694 0.00002 0.00006 0.00019 0.00025 4.32719 A1 1.63086 -0.00003 -0.00055 0.00018 -0.00037 1.63049 A2 1.63021 0.00000 0.00002 0.00026 0.00028 1.63049 A3 1.51043 0.00005 0.00052 -0.00012 0.00039 1.51082 A4 1.87849 -0.00004 -0.00033 -0.00007 -0.00039 1.87810 A5 1.96462 -0.00005 -0.00051 -0.00012 -0.00063 1.96399 A6 1.87604 0.00006 0.00109 0.00022 0.00131 1.87735 A7 1.96283 0.00003 0.00026 0.00011 0.00037 1.96320 A8 2.16063 -0.00002 -0.00062 -0.00004 -0.00066 2.15998 A9 1.51168 -0.00002 0.00001 -0.00031 -0.00031 1.51138 A10 1.87751 -0.00002 0.00052 -0.00002 0.00050 1.87801 A11 1.96380 -0.00003 -0.00023 -0.00002 -0.00025 1.96355 A12 1.87788 0.00002 0.00038 -0.00005 0.00033 1.87821 A13 1.96403 0.00001 -0.00030 -0.00002 -0.00032 1.96371 A14 2.15910 0.00003 -0.00026 0.00024 -0.00002 2.15908 D1 0.00002 0.00000 0.00006 -0.00001 0.00004 0.00006 D2 1.87205 0.00008 0.00135 0.00017 0.00153 1.87358 D3 -1.97074 -0.00004 -0.00039 -0.00007 -0.00046 -1.97119 D4 -0.00002 0.00000 -0.00006 0.00001 -0.00004 -0.00006 D5 1.87431 0.00002 0.00037 -0.00014 0.00023 1.87454 D6 -1.97252 0.00000 0.00030 0.00017 0.00046 -1.97205 D7 -0.00002 0.00000 -0.00006 0.00001 -0.00004 -0.00006 D8 -1.87454 0.00003 0.00009 0.00011 0.00020 -1.87434 D9 1.97249 -0.00003 -0.00036 -0.00016 -0.00052 1.97197 D10 0.00002 0.00000 0.00006 -0.00001 0.00004 0.00006 D11 -1.87393 0.00003 -0.00050 0.00011 -0.00040 -1.87433 D12 1.97230 -0.00004 -0.00023 -0.00017 -0.00040 1.97190 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001989 0.001800 NO RMS Displacement 0.000750 0.001200 YES Predicted change in Energy=-4.564610D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.172433 -4.204842 -1.902237 2 17 0 0.010425 -1.511482 -3.759726 3 17 0 3.024131 -3.622451 -3.633870 4 17 0 -3.186240 -2.093409 -2.028878 5 35 0 -0.060358 -4.862520 -5.735810 6 35 0 -0.101441 -0.852704 0.073719 7 13 0 -1.047946 -1.993450 -1.671631 8 13 0 0.885516 -3.722353 -3.989618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.276872 0.000000 3 Cl 3.681814 3.681638 0.000000 4 Cl 3.682013 3.681459 6.594140 0.000000 5 Br 3.891193 3.890935 3.933192 5.583947 0.000000 6 Br 3.891821 3.891248 5.584525 3.933987 7.059104 7 Al 2.389551 2.390101 4.804773 2.170235 5.071927 8 Al 2.389396 2.388846 2.170302 4.803869 2.289944 6 7 8 6 Br 0.000000 7 Al 2.289852 0.000000 8 Al 5.071458 3.478569 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 -0.000214 0.000005 -1.638732 2 17 0 -0.000067 -0.000041 1.638140 3 17 0 -1.793778 2.766478 0.000021 4 17 0 1.793159 -2.766746 0.000208 5 35 0 -3.435804 -0.807560 0.000154 6 35 0 3.435991 0.807797 0.000242 7 13 0 1.631976 -0.602505 -0.000779 8 13 0 -1.631300 0.602266 0.000186 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5983014 0.2087822 0.1748836 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1607.5385448463 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= 124 RedAO= T EigKep= 4.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ak7611\3rdyearlab\NEW_3RDYEARLAB\Lewis acids and bases\AK_AlCl2Br__isomer2_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 -0.000019 -0.000124 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=31077967. 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) = -7438.22903334 A.U. after 7 cycles NFock= 7 Conv=0.20D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000019839 0.000034491 0.000025350 2 17 -0.000032879 0.000022273 0.000056668 3 17 -0.000007405 0.000014813 0.000025047 4 17 0.000000298 -0.000016634 0.000000660 5 35 -0.000005955 0.000005666 0.000011939 6 35 -0.000002980 -0.000012985 0.000004607 7 13 0.000034160 0.000000922 -0.000075791 8 13 0.000034599 -0.000048547 -0.000048480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075791 RMS 0.000029873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055109 RMS 0.000020250 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 6 7 8 9 10 11 12 13 14 15 DE= -6.05D-07 DEPred=-4.56D-08 R= 1.32D+01 Trust test= 1.32D+01 RLast= 4.54D-03 DXMaxT set to 1.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.02610 0.03974 0.04867 0.06905 0.10815 Eigenvalues --- 0.11946 0.13263 0.13932 0.14354 0.14528 Eigenvalues --- 0.14687 0.15287 0.16574 0.17112 0.18641 Eigenvalues --- 0.20388 0.25777 0.35037 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.77594404D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.69167 -1.37352 0.89020 -0.15619 -0.05216 Iteration 1 RMS(Cart)= 0.00031074 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51560 -0.00004 0.00018 -0.00003 0.00015 4.51574 R2 4.51530 0.00001 0.00014 0.00003 0.00017 4.51547 R3 4.51664 -0.00006 -0.00072 -0.00013 -0.00084 4.51580 R4 4.51427 0.00003 0.00043 0.00014 0.00057 4.51483 R5 4.10128 -0.00001 -0.00003 -0.00005 -0.00008 4.10120 R6 4.10115 0.00000 0.00002 -0.00002 0.00000 4.10115 R7 4.32737 -0.00001 0.00009 -0.00018 -0.00009 4.32728 R8 4.32719 0.00000 0.00012 -0.00010 0.00002 4.32721 A1 1.63049 0.00000 -0.00004 -0.00003 -0.00006 1.63043 A2 1.63049 -0.00001 0.00010 -0.00003 0.00008 1.63057 A3 1.51082 0.00002 0.00008 0.00006 0.00014 1.51097 A4 1.87810 -0.00002 -0.00027 -0.00003 -0.00029 1.87780 A5 1.96399 -0.00003 -0.00034 -0.00005 -0.00039 1.96360 A6 1.87735 0.00002 0.00050 -0.00003 0.00047 1.87782 A7 1.96320 0.00001 0.00024 -0.00001 0.00023 1.96342 A8 2.15998 0.00001 -0.00013 0.00006 -0.00008 2.15990 A9 1.51138 -0.00001 -0.00015 -0.00001 -0.00015 1.51122 A10 1.87801 -0.00002 -0.00004 -0.00005 -0.00009 1.87792 A11 1.96355 -0.00001 -0.00015 0.00002 -0.00014 1.96342 A12 1.87821 -0.00002 0.00010 -0.00017 -0.00007 1.87814 A13 1.96371 0.00000 -0.00001 -0.00008 -0.00008 1.96362 A14 2.15908 0.00004 0.00016 0.00021 0.00036 2.15945 D1 0.00006 0.00000 -0.00001 -0.00001 -0.00002 0.00004 D2 1.87358 0.00002 0.00053 -0.00003 0.00051 1.87409 D3 -1.97119 -0.00002 -0.00026 -0.00002 -0.00029 -1.97148 D4 -0.00006 0.00000 0.00001 0.00001 0.00002 -0.00004 D5 1.87454 -0.00002 0.00006 -0.00017 -0.00011 1.87443 D6 -1.97205 0.00001 0.00009 0.00010 0.00019 -1.97186 D7 -0.00006 0.00000 0.00001 0.00001 0.00002 -0.00004 D8 -1.87434 0.00002 0.00024 0.00002 0.00027 -1.87407 D9 1.97197 -0.00002 -0.00030 -0.00002 -0.00032 1.97166 D10 0.00006 0.00000 -0.00001 -0.00001 -0.00002 0.00004 D11 -1.87433 0.00002 0.00008 0.00005 0.00013 -1.87420 D12 1.97190 -0.00002 -0.00024 -0.00001 -0.00024 1.97166 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000917 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-5.140347D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.3896 -DE/DX = 0.0 ! ! R2 R(1,8) 2.3894 -DE/DX = 0.0 ! ! R3 R(2,7) 2.3901 -DE/DX = -0.0001 ! ! R4 R(2,8) 2.3888 -DE/DX = 0.0 ! ! R5 R(3,8) 2.1703 -DE/DX = 0.0 ! ! R6 R(4,7) 2.1702 -DE/DX = 0.0 ! ! R7 R(5,8) 2.2899 -DE/DX = 0.0 ! ! R8 R(6,7) 2.2899 -DE/DX = 0.0 ! ! A1 A(7,1,8) 93.4204 -DE/DX = 0.0 ! ! A2 A(7,2,8) 93.4203 -DE/DX = 0.0 ! ! A3 A(1,7,2) 86.5637 -DE/DX = 0.0 ! ! A4 A(1,7,4) 107.6072 -DE/DX = 0.0 ! ! A5 A(1,7,6) 112.5285 -DE/DX = 0.0 ! ! A6 A(2,7,4) 107.5641 -DE/DX = 0.0 ! ! A7 A(2,7,6) 112.4828 -DE/DX = 0.0 ! ! A8 A(4,7,6) 123.7575 -DE/DX = 0.0 ! ! A9 A(1,8,2) 86.5956 -DE/DX = 0.0 ! ! A10 A(1,8,3) 107.6019 -DE/DX = 0.0 ! ! A11 A(1,8,5) 112.5032 -DE/DX = 0.0 ! ! A12 A(2,8,3) 107.6138 -DE/DX = 0.0 ! ! A13 A(2,8,5) 112.5121 -DE/DX = 0.0 ! ! A14 A(3,8,5) 123.7064 -DE/DX = 0.0 ! ! D1 D(8,1,7,2) 0.0034 -DE/DX = 0.0 ! ! D2 D(8,1,7,4) 107.348 -DE/DX = 0.0 ! ! D3 D(8,1,7,6) -112.941 -DE/DX = 0.0 ! ! D4 D(7,1,8,2) -0.0034 -DE/DX = 0.0 ! ! D5 D(7,1,8,3) 107.4032 -DE/DX = 0.0 ! ! D6 D(7,1,8,5) -112.9904 -DE/DX = 0.0 ! ! D7 D(8,2,7,1) -0.0034 -DE/DX = 0.0 ! ! D8 D(8,2,7,4) -107.3917 -DE/DX = 0.0 ! ! D9 D(8,2,7,6) 112.9857 -DE/DX = 0.0 ! ! D10 D(7,2,8,1) 0.0034 -DE/DX = 0.0 ! ! D11 D(7,2,8,3) -107.3912 -DE/DX = 0.0 ! ! D12 D(7,2,8,5) 112.9817 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.172433 -4.204842 -1.902237 2 17 0 0.010425 -1.511482 -3.759726 3 17 0 3.024131 -3.622451 -3.633870 4 17 0 -3.186240 -2.093409 -2.028878 5 35 0 -0.060358 -4.862520 -5.735810 6 35 0 -0.101441 -0.852704 0.073719 7 13 0 -1.047946 -1.993450 -1.671631 8 13 0 0.885516 -3.722353 -3.989618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.276872 0.000000 3 Cl 3.681814 3.681638 0.000000 4 Cl 3.682013 3.681459 6.594140 0.000000 5 Br 3.891193 3.890935 3.933192 5.583947 0.000000 6 Br 3.891821 3.891248 5.584525 3.933987 7.059104 7 Al 2.389551 2.390101 4.804773 2.170235 5.071927 8 Al 2.389396 2.388846 2.170302 4.803869 2.289944 6 7 8 6 Br 0.000000 7 Al 2.289852 0.000000 8 Al 5.071458 3.478569 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 -0.000214 0.000005 -1.638732 2 17 0 -0.000067 -0.000041 1.638140 3 17 0 -1.793778 2.766478 0.000021 4 17 0 1.793159 -2.766746 0.000208 5 35 0 -3.435804 -0.807560 0.000154 6 35 0 3.435991 0.807797 0.000242 7 13 0 1.631976 -0.602505 -0.000779 8 13 0 -1.631300 0.602266 0.000186 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5983014 0.2087822 0.1748836 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -479.57322-479.57310-100.89825-100.89794-100.84115 Alpha occ. eigenvalues -- -100.84104 -62.12678 -62.12666 -55.79783 -55.79760 Alpha occ. eigenvalues -- -55.72990 -55.72978 -55.72729 -55.72723 -55.72714 Alpha occ. eigenvalues -- -55.72711 -9.46387 -9.46267 -9.40812 -9.40793 Alpha occ. eigenvalues -- -8.64450 -8.64437 -7.23133 -7.23112 -7.22901 Alpha occ. eigenvalues -- -7.22868 -7.22474 -7.22429 -7.17770 -7.17760 Alpha occ. eigenvalues -- -7.17045 -7.17044 -7.17034 -7.17031 -6.43562 Alpha occ. eigenvalues -- -6.43549 -6.42529 -6.42517 -6.42511 -6.42499 Alpha occ. eigenvalues -- -4.25698 -4.25646 -2.80615 -2.80585 -2.80534 Alpha occ. eigenvalues -- -2.80525 -2.80508 -2.80498 -2.52814 -2.52802 Alpha occ. eigenvalues -- -2.52471 -2.52468 -2.52458 -2.52453 -2.51657 Alpha occ. eigenvalues -- -2.51656 -2.51645 -2.51644 -0.91168 -0.88668 Alpha occ. eigenvalues -- -0.84304 -0.84116 -0.80268 -0.80200 -0.51811 Alpha occ. eigenvalues -- -0.49914 -0.46021 -0.43228 -0.43167 -0.41201 Alpha occ. eigenvalues -- -0.40087 -0.39749 -0.39578 -0.37692 -0.35708 Alpha occ. eigenvalues -- -0.35224 -0.34962 -0.34892 -0.33063 -0.32722 Alpha occ. eigenvalues -- -0.32721 -0.32614 Alpha virt. eigenvalues -- -0.10326 -0.08108 -0.05930 -0.00453 -0.00024 Alpha virt. eigenvalues -- 0.00300 0.02635 0.03981 0.12337 0.14906 Alpha virt. eigenvalues -- 0.16014 0.17523 0.17793 0.19368 0.20665 Alpha virt. eigenvalues -- 0.26049 0.48946 0.51257 0.52214 0.54330 Alpha virt. eigenvalues -- 0.55524 0.55992 0.57622 0.58442 0.63573 Alpha virt. eigenvalues -- 0.63704 0.64255 0.64692 0.65857 0.67385 Alpha virt. eigenvalues -- 0.68546 0.68860 0.73025 0.73417 0.76471 Alpha virt. eigenvalues -- 0.76500 0.86630 0.86841 0.96481 0.99118 Alpha virt. eigenvalues -- 24.47670 24.61935 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 17.350895 -0.045905 -0.019001 -0.019000 -0.015113 -0.015096 2 Cl -0.045905 17.350935 -0.019017 -0.019010 -0.015129 -0.015108 3 Cl -0.019001 -0.019017 17.148121 -0.000001 -0.016194 0.000011 4 Cl -0.019000 -0.019010 -0.000001 17.148002 0.000011 -0.016157 5 Br -0.015113 -0.015129 -0.016194 0.000011 34.896595 0.000000 6 Br -0.015096 -0.015108 0.000011 -0.016157 0.000000 34.896414 7 Al 0.079518 0.079485 -0.002731 0.259016 -0.004914 0.341410 8 Al 0.079390 0.079446 0.259040 -0.002725 0.341462 -0.004913 7 8 1 Cl 0.079518 0.079390 2 Cl 0.079485 0.079446 3 Cl -0.002731 0.259040 4 Cl 0.259016 -0.002725 5 Br -0.004914 0.341462 6 Br 0.341410 -0.004913 7 Al 11.393326 -0.077701 8 Al -0.077701 11.393559 Mulliken charges: 1 1 Cl -0.395689 2 Cl -0.395697 3 Cl -0.350228 4 Cl -0.350136 5 Br -0.186719 6 Br -0.186561 7 Al 0.932589 8 Al 0.932440 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.395689 2 Cl -0.395697 3 Cl -0.350228 4 Cl -0.350136 5 Br -0.186719 6 Br -0.186561 7 Al 0.932589 8 Al 0.932440 Electronic spatial extent (au): = 5311.6591 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0094 Y= -0.0021 Z= -0.0026 Tot= 0.0099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.3160 YY= -129.4507 ZZ= -116.5399 XY= 4.4020 XZ= -0.0067 YZ= 0.0036 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1195 YY= -8.0152 ZZ= 4.8956 XY= 4.4020 XZ= -0.0067 YZ= 0.0036 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0879 YYY= -0.0054 ZZZ= 0.0144 XYY= 0.0237 XXY= -0.0105 XXZ= -0.0020 XZZ= 0.0086 YZZ= 0.0001 YYZ= 0.0040 XYZ= 0.0059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3666.9763 YYYY= -1647.0311 ZZZZ= -576.4799 XXXY= 199.0069 XXXZ= 0.0122 YYYX= 246.3597 YYYZ= -0.0049 ZZZX= 0.0052 ZZZY= 0.0044 XXYY= -900.2693 XXZZ= -684.3177 YYZZ= -351.1890 XXYZ= 0.0205 YYXZ= 0.0061 ZZXY= 46.6347 N-N= 1.607538544846D+03 E-N=-2.099460956657D+04 KE= 7.443286045383D+03 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RB3LYP|3-21G|Al2Br2Cl4|AK7611|14-O ct-2013|0||# opt b3lyp/3-21g geom=connectivity||AlCl2Br Isomer2 optimi sation 3-21G||0,1|Cl,-0.1724334239,-4.204841664,-1.9022373374|Cl,0.010 4246804,-1.5114818931,-3.7597264108|Cl,3.0241314182,-3.6224514186,-3.6 338699187|Cl,-3.1862402788,-2.0934085881,-2.0288783369|Br,-0.060358089 2,-4.8625202604,-5.7358101403|Br,-0.1014410919,-0.8527039033,0.0737194 905|Al,-1.0479459322,-1.9934503935,-1.6716309864|Al,0.8855160973,-3.72 23531489,-3.9896183899||Version=EM64W-G09RevD.01|State=1-A|HF=-7438.22 90333|RMSD=2.005e-009|RMSF=2.987e-005|Dipole=-0.0017155,0.001159,0.003 3165|Quadrupole=-6.9624347,3.4681613,3.4942734,1.0723912,0.5040974,-0. 1386912|PG=C01 [X(Al2Br2Cl4)]||@ GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH THE MINUTES ARE KEPT AND THE HOURS ARE LOST. Job cpu time: 0 days 0 hours 2 minutes 14.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 18:34:35 2013.