Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2060. 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 04-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\isomer31.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=tight b3lyp/lanl2dz geom=connectivity int=ultrafine --------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- isomer 3 optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0.32787 -2.90164 0. Al 1.87105 -1.35845 0. Cl 0.32783 -1.35845 -0.00027 Cl 1.87112 -2.90164 0. Br -0.59646 -3.82634 -2.00066 Br -0.59646 -3.82564 2.00098 Cl 2.7377 -0.4921 -1.87509 Cl 2.73704 -0.4921 1.8754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5432 estimate D2E/DX2 ! ! R2 R(1,4) 1.5432 estimate D2E/DX2 ! ! R3 R(1,5) 2.39 estimate D2E/DX2 ! ! R4 R(1,6) 2.39 estimate D2E/DX2 ! ! R5 R(2,3) 1.5432 estimate D2E/DX2 ! ! R6 R(2,4) 1.5432 estimate D2E/DX2 ! ! R7 R(2,7) 2.24 estimate D2E/DX2 ! ! R8 R(2,8) 2.24 estimate D2E/DX2 ! ! A1 A(3,1,4) 90.0016 estimate D2E/DX2 ! ! A2 A(3,1,5) 112.7523 estimate D2E/DX2 ! ! A3 A(3,1,6) 112.7523 estimate D2E/DX2 ! ! A4 A(4,1,5) 112.7523 estimate D2E/DX2 ! ! A5 A(4,1,6) 112.7523 estimate D2E/DX2 ! ! A6 A(5,1,6) 113.6836 estimate D2E/DX2 ! ! A7 A(3,2,4) 90.0022 estimate D2E/DX2 ! ! A8 A(3,2,7) 112.7523 estimate D2E/DX2 ! ! A9 A(3,2,8) 112.7523 estimate D2E/DX2 ! ! A10 A(4,2,7) 112.7523 estimate D2E/DX2 ! ! A11 A(4,2,8) 112.7523 estimate D2E/DX2 ! ! A12 A(7,2,8) 113.6834 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.9985 estimate D2E/DX2 ! ! A14 A(1,4,2) 89.9977 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -0.01 estimate D2E/DX2 ! ! D2 D(5,1,3,2) -114.8064 estimate D2E/DX2 ! ! D3 D(6,1,3,2) 114.7863 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.01 estimate D2E/DX2 ! ! D5 D(5,1,4,2) 114.8064 estimate D2E/DX2 ! ! D6 D(6,1,4,2) -114.7863 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.01 estimate D2E/DX2 ! ! D8 D(7,2,3,1) 114.8066 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -114.7865 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -0.01 estimate D2E/DX2 ! ! D11 D(7,2,4,1) -114.8066 estimate D2E/DX2 ! ! D12 D(8,2,4,1) 114.7865 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.327869 -2.901639 0.000000 2 13 0 1.871055 -1.358449 0.000000 3 17 0 0.327826 -1.358452 -0.000270 4 17 0 1.871116 -2.901639 0.000000 5 35 0 -0.596461 -3.826345 -2.000659 6 35 0 -0.596461 -3.825644 2.000982 7 17 0 2.737696 -0.492101 -1.875093 8 17 0 2.737039 -0.492101 1.875396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182397 0.000000 3 Cl 1.543187 1.543229 0.000000 4 Cl 1.543247 1.543190 2.182469 0.000000 5 Br 2.390000 4.022658 3.308527 3.308572 0.000000 6 Br 2.390000 4.022389 3.308527 3.308572 4.001641 7 Cl 3.889616 2.240000 3.173799 3.173769 4.716942 8 Cl 3.889356 2.240000 3.173799 3.173769 6.103540 6 7 8 6 Br 0.000000 7 Cl 6.103529 0.000000 8 Cl 4.715984 3.750489 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.547710 -0.000036 -0.000007 2 13 0 1.634688 -0.000181 0.000006 3 17 0 0.543466 -0.000243 -1.091228 4 17 0 0.543523 -0.000243 1.091241 5 35 0 -1.855307 -2.000608 0.000002 6 35 0 -1.854547 2.001033 0.000002 7 17 0 2.859972 -1.875355 -0.000011 8 17 0 2.859756 1.875134 -0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5258421 0.3895377 0.2415881 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 170.2421711275 Hartrees. Warning! Cl atom 3 may be hypervalent but has no d functions. Warning! Cl atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1144. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.47D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -88.9981595829 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 3.4967 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.34007 -1.11920 -0.84558 -0.83289 -0.80048 Alpha occ. eigenvalues -- -0.78773 -0.73312 -0.68950 -0.67687 -0.65915 Alpha occ. eigenvalues -- -0.56638 -0.50375 -0.44082 -0.40974 -0.40801 Alpha occ. eigenvalues -- -0.36946 -0.36102 -0.35734 -0.34566 -0.34096 Alpha occ. eigenvalues -- -0.33517 -0.33216 -0.32190 -0.31607 Alpha virt. eigenvalues -- -0.06205 -0.01382 -0.00849 0.00044 0.02505 Alpha virt. eigenvalues -- 0.05152 0.05475 0.09036 0.09831 0.13415 Alpha virt. eigenvalues -- 0.14552 0.16782 0.28921 0.29958 0.44203 Alpha virt. eigenvalues -- 0.47592 0.48888 0.53651 0.55231 0.56066 Alpha virt. eigenvalues -- 0.58640 0.59425 0.64976 0.66827 0.69534 Alpha virt. eigenvalues -- 0.70968 0.71614 0.73027 0.80429 0.81219 Alpha virt. eigenvalues -- 0.82749 0.85493 7.18235 7.85725 8.49674 Alpha virt. eigenvalues -- 9.45661 10.47781 13.72553 19.30146 19.32449 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 3.035631 -1.138266 -0.047832 -0.047833 0.506102 0.506103 2 Al -1.138266 2.736681 0.112517 0.112521 -0.056809 -0.056817 3 Cl -0.047832 0.112517 7.672223 -0.659260 -0.056147 -0.056146 4 Cl -0.047833 0.112521 -0.659260 7.672219 -0.056142 -0.056141 5 Br 0.506102 -0.056809 -0.056147 -0.056142 6.888022 -0.022241 6 Br 0.506103 -0.056817 -0.056146 -0.056141 -0.022241 6.888017 7 Cl -0.039596 0.440761 -0.051147 -0.051151 0.000009 -0.000039 8 Cl -0.039602 0.440758 -0.051147 -0.051150 -0.000039 0.000008 7 8 1 Al -0.039596 -0.039602 2 Al 0.440761 0.440758 3 Cl -0.051147 -0.051147 4 Cl -0.051151 -0.051150 5 Br 0.000009 -0.000039 6 Br -0.000039 0.000008 7 Cl 6.987000 -0.014669 8 Cl -0.014669 6.986998 Mulliken charges: 1 1 Al 0.265294 2 Al 0.408654 3 Cl 0.136940 4 Cl 0.136937 5 Br -0.202756 6 Br -0.202744 7 Cl -0.271168 8 Cl -0.271157 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.265294 2 Al 0.408654 3 Cl 0.136940 4 Cl 0.136937 5 Br -0.202756 6 Br -0.202744 7 Cl -0.271168 8 Cl -0.271157 Electronic spatial extent (au): = 1313.3523 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5256 Y= -0.0008 Z= 0.0000 Tot= 0.5256 Quadrupole moment (field-independent basis, Debye-Ang): XX= -123.2301 YY= -115.2118 ZZ= -98.2693 XY= 0.0001 XZ= 0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.9931 YY= -2.9747 ZZ= 13.9678 XY= 0.0001 XZ= 0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -149.0000 YYY= 0.0114 ZZZ= 0.0000 XYY= -50.4917 XXY= 0.0111 XXZ= 0.0004 XZZ= -33.6004 YZZ= 0.0037 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2447.1755 YYYY= -1438.0176 ZZZZ= -299.1215 XXXY= 0.0378 XXXZ= 0.0019 YYYX= 0.0310 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -685.5097 XXZZ= -417.7942 YYZZ= -287.9324 XXYZ= 0.0000 YYXZ= 0.0006 ZZXY= 0.0067 N-N= 1.702421711275D+02 E-N=-5.152883141909D+02 KE= 3.564603977020D+01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1144. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.770668696 -0.770859409 0.000116529 2 13 0.771322715 0.771465368 0.000115827 3 17 -0.844167885 0.849629500 -0.000264522 4 17 0.849492720 -0.844256019 0.000031821 5 35 -0.000647443 -0.000647710 0.004808019 6 35 -0.000648476 -0.000650426 -0.004807326 7 17 -0.002343755 -0.002341043 0.010836266 8 17 -0.002339180 -0.002340260 -0.010836613 ------------------------------------------------------------------- Cartesian Forces: Max 0.849629500 RMS 0.467593690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.810265060 RMS 0.277793960 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 --- 0.08882 0.08882 0.10119 0.15676 0.17088 Eigenvalues --- 0.17088 0.18277 0.18277 0.18277 0.18277 Eigenvalues --- 0.19268 0.19662 0.20100 0.25000 2.22389 Eigenvalues --- 2.34775 2.84057 2.84151 RFO step: Lambda=-7.40998456D-01 EMin= 8.88201638D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.648 Iteration 1 RMS(Cart)= 0.04558177 RMS(Int)= 0.00057760 Iteration 2 RMS(Cart)= 0.00084031 RMS(Int)= 0.00003057 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00003057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91620 0.81027 0.00000 0.14661 0.14662 3.06282 R2 2.91631 0.81010 0.00000 0.14663 0.14663 3.06295 R3 4.51645 -0.00352 0.00000 -0.00275 -0.00275 4.51369 R4 4.51645 -0.00352 0.00000 -0.00275 -0.00275 4.51370 R5 2.91628 0.80603 0.00000 0.14573 0.14573 3.06201 R6 2.91621 0.80615 0.00000 0.14572 0.14572 3.06192 R7 4.23299 -0.01088 0.00000 -0.00773 -0.00773 4.22525 R8 4.23299 -0.01088 0.00000 -0.00773 -0.00773 4.22525 A1 1.57082 0.04716 0.00000 0.03182 0.03181 1.60263 A2 1.96790 -0.00788 0.00000 -0.00506 -0.00510 1.96280 A3 1.96790 -0.00789 0.00000 -0.00506 -0.00511 1.96279 A4 1.96790 -0.00788 0.00000 -0.00506 -0.00511 1.96279 A5 1.96790 -0.00789 0.00000 -0.00506 -0.00511 1.96279 A6 1.98415 -0.00623 0.00000 -0.00502 -0.00510 1.97905 A7 1.57083 0.04996 0.00000 0.03243 0.03242 1.60325 A8 1.96790 -0.00880 0.00000 -0.00540 -0.00544 1.96246 A9 1.96790 -0.00880 0.00000 -0.00540 -0.00545 1.96245 A10 1.96790 -0.00879 0.00000 -0.00539 -0.00544 1.96246 A11 1.96790 -0.00880 0.00000 -0.00540 -0.00544 1.96245 A12 1.98415 -0.00523 0.00000 -0.00437 -0.00445 1.97970 A13 1.57077 -0.04857 0.00000 -0.03212 -0.03211 1.53866 A14 1.57076 -0.04855 0.00000 -0.03213 -0.03211 1.53865 D1 -0.00017 0.00001 0.00000 0.00001 0.00001 -0.00017 D2 -2.00375 -0.01156 0.00000 -0.00814 -0.00813 -2.01188 D3 2.00340 0.01157 0.00000 0.00815 0.00814 2.01153 D4 0.00017 -0.00001 0.00000 -0.00001 -0.00001 0.00017 D5 2.00375 0.01156 0.00000 0.00814 0.00813 2.01188 D6 -2.00340 -0.01157 0.00000 -0.00815 -0.00814 -2.01154 D7 0.00017 -0.00001 0.00000 -0.00001 -0.00001 0.00017 D8 2.00375 0.01168 0.00000 0.00799 0.00797 2.01172 D9 -2.00340 -0.01169 0.00000 -0.00799 -0.00798 -2.01138 D10 -0.00017 0.00001 0.00000 0.00001 0.00001 -0.00017 D11 -2.00375 -0.01168 0.00000 -0.00799 -0.00797 -2.01172 D12 2.00340 0.01169 0.00000 0.00799 0.00798 2.01138 Item Value Threshold Converged? Maximum Force 0.810265 0.000015 NO RMS Force 0.277794 0.000010 NO Maximum Displacement 0.098615 0.000060 NO RMS Displacement 0.045306 0.000040 NO Predicted change in Energy=-3.581055D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.302664 -2.926841 -0.000001 2 13 0 1.896976 -1.332530 -0.000001 3 17 0 0.276844 -1.306273 -0.000281 4 17 0 1.923301 -2.952617 0.000007 5 35 0 -0.624704 -3.854588 -1.996102 6 35 0 -0.624701 -3.853886 1.996428 7 17 0 2.764978 -0.464816 -1.868939 8 17 0 2.764320 -0.464820 1.869245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.254697 0.000000 3 Cl 1.620774 1.620345 0.000000 4 Cl 1.620842 1.620301 2.328362 0.000000 5 Br 2.388544 4.087060 3.360059 3.360109 0.000000 6 Br 2.388545 4.086786 3.360053 3.360103 3.992530 7 Cl 3.951897 2.235908 3.223468 3.223435 4.795483 8 Cl 3.951630 2.235908 3.223462 3.223429 6.157671 6 7 8 6 Br 0.000000 7 Cl 6.157660 0.000000 8 Cl 4.794518 3.738184 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.574560 -0.000041 -0.000009 2 13 0 1.680137 -0.000171 0.000007 3 17 0 0.553104 -0.000241 -1.164174 4 17 0 0.553169 -0.000241 1.164188 5 35 0 -1.886439 -1.996066 0.000003 6 35 0 -1.885711 1.996464 0.000003 7 17 0 2.907365 -1.869180 -0.000013 8 17 0 2.907113 1.869005 -0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5220285 0.3738167 0.2372144 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 166.6980689184 Hartrees. Warning! Cl atom 3 may be hypervalent but has no d functions. Warning! Cl atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1141. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 3.01D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\isomer31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000004 Ang= 0.00 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -89.4120608667 A.U. after 14 cycles NFock= 14 Conv=0.18D-08 -V/T= 3.5460 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1141. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.579713249 -0.579872583 0.000084133 2 13 0.580742279 0.580859734 0.000083657 3 17 -0.620638357 0.624919288 -0.000192894 4 17 0.624802101 -0.620713088 0.000025026 5 35 0.000216762 0.000216520 0.004780931 6 35 0.000215577 0.000213661 -0.004780427 7 17 -0.002814797 -0.002812259 0.009987443 8 17 -0.002810316 -0.002811273 -0.009987868 ------------------------------------------------------------------- Cartesian Forces: Max 0.624919288 RMS 0.347529067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.601959548 RMS 0.206027518 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= -4.14D-01 DEPred=-3.58D-01 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0257D-01 Trust test= 1.16D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06109293 RMS(Int)= 0.03123567 Iteration 2 RMS(Cart)= 0.02953561 RMS(Int)= 0.00018872 Iteration 3 RMS(Cart)= 0.00006288 RMS(Int)= 0.00018460 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00018460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06282 0.60196 0.29323 0.00000 0.29325 3.35607 R2 3.06295 0.60182 0.29327 0.00000 0.29328 3.35623 R3 4.51369 -0.00416 -0.00550 0.00000 -0.00550 4.50819 R4 4.51370 -0.00416 -0.00550 0.00000 -0.00550 4.50819 R5 3.06201 0.59867 0.29146 0.00000 0.29144 3.35345 R6 3.06192 0.59877 0.29144 0.00000 0.29142 3.35335 R7 4.22525 -0.01053 -0.01547 0.00000 -0.01547 4.20979 R8 4.22525 -0.01053 -0.01546 0.00000 -0.01546 4.20979 A1 1.60263 0.01619 0.06361 0.00000 0.06354 1.66617 A2 1.96280 -0.00196 -0.01021 0.00000 -0.01050 1.95230 A3 1.96279 -0.00197 -0.01022 0.00000 -0.01051 1.95228 A4 1.96279 -0.00196 -0.01021 0.00000 -0.01050 1.95229 A5 1.96279 -0.00197 -0.01022 0.00000 -0.01051 1.95228 A6 1.97905 -0.00473 -0.01020 0.00000 -0.01067 1.96839 A7 1.60325 0.01821 0.06483 0.00000 0.06472 1.66797 A8 1.96246 -0.00264 -0.01088 0.00000 -0.01114 1.95132 A9 1.96245 -0.00265 -0.01089 0.00000 -0.01115 1.95130 A10 1.96246 -0.00264 -0.01088 0.00000 -0.01114 1.95132 A11 1.96245 -0.00265 -0.01089 0.00000 -0.01115 1.95131 A12 1.97970 -0.00394 -0.00890 0.00000 -0.00939 1.97030 A13 1.53866 -0.01721 -0.06422 0.00000 -0.06413 1.47453 A14 1.53865 -0.01719 -0.06422 0.00000 -0.06413 1.47451 D1 -0.00017 0.00001 0.00002 0.00000 0.00002 -0.00015 D2 -2.01188 -0.00501 -0.01626 0.00000 -0.01618 -2.02806 D3 2.01153 0.00502 0.01627 0.00000 0.01620 2.02773 D4 0.00017 -0.00001 -0.00002 0.00000 -0.00002 0.00015 D5 2.01188 0.00501 0.01626 0.00000 0.01619 2.02807 D6 -2.01154 -0.00502 -0.01627 0.00000 -0.01620 -2.02774 D7 0.00017 -0.00001 -0.00001 0.00000 -0.00002 0.00015 D8 2.01172 0.00505 0.01594 0.00000 0.01584 2.02757 D9 -2.01138 -0.00506 -0.01596 0.00000 -0.01586 -2.02724 D10 -0.00017 0.00001 0.00001 0.00000 0.00002 -0.00015 D11 -2.01172 -0.00505 -0.01594 0.00000 -0.01584 -2.02756 D12 2.01138 0.00506 0.01595 0.00000 0.01585 2.02723 Item Value Threshold Converged? Maximum Force 0.601960 0.000015 NO RMS Force 0.206028 0.000010 NO Maximum Displacement 0.202874 0.000060 NO RMS Displacement 0.089021 0.000040 NO Predicted change in Energy=-4.552389D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.256637 -2.972861 -0.000003 2 13 0 1.944432 -1.285079 -0.000003 3 17 0 0.171954 -1.198928 -0.000300 4 17 0 2.030657 -3.057499 0.000025 5 35 0 -0.677105 -3.906989 -1.986651 6 35 0 -0.677097 -3.906286 1.986981 7 17 0 2.815430 -0.414360 -1.856334 8 17 0 2.814771 -0.414369 1.856642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.386893 0.000000 3 Cl 1.775953 1.774571 0.000000 4 Cl 1.776038 1.774516 2.628510 0.000000 5 Br 2.385632 4.206381 3.464114 3.464173 0.000000 6 Br 2.385634 4.206097 3.464096 3.464155 3.973633 7 Cl 4.066856 2.227724 3.323910 3.323872 4.940976 8 Cl 4.066579 2.227725 3.323891 3.323853 6.257995 6 7 8 6 Br 0.000000 7 Cl 6.257984 0.000000 8 Cl 4.940002 3.712977 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.623331 -0.000048 -0.000014 2 13 0 1.763562 -0.000157 0.000010 3 17 0 0.571157 -0.000237 -1.314247 4 17 0 0.571234 -0.000237 1.314263 5 35 0 -1.944205 -1.986636 0.000005 6 35 0 -1.943522 1.986996 0.000005 7 17 0 2.995058 -1.856544 -0.000016 8 17 0 2.994754 1.856433 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5131296 0.3462195 0.2294049 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 160.3788110355 Hartrees. Warning! Cl atom 3 may be hypervalent but has no d functions. Warning! Cl atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1141. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 4.45D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\isomer31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000006 Ang= 0.00 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -89.9393079988 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 3.6222 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1141. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.333351768 -0.333461423 0.000044196 2 13 0.334130702 0.334208742 0.000043887 3 17 -0.328724592 0.331737966 -0.000101401 4 17 0.331654193 -0.328776253 0.000014151 5 35 0.001721210 0.001720934 0.004208413 6 35 0.001719916 0.001718168 -0.004208480 7 17 -0.003576789 -0.003574657 0.007821156 8 17 -0.003572872 -0.003573477 -0.007821922 ------------------------------------------------------------------- Cartesian Forces: Max 0.334208742 RMS 0.191711342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.330192178 RMS 0.113165424 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68173. Iteration 1 RMS(Cart)= 0.06675536 RMS(Int)= 0.09877088 Iteration 2 RMS(Cart)= 0.06357435 RMS(Int)= 0.03014413 Iteration 3 RMS(Cart)= 0.02846495 RMS(Int)= 0.00056270 Iteration 4 RMS(Cart)= 0.00000540 RMS(Int)= 0.00056269 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35607 0.33019 0.49316 0.00000 0.49319 3.84925 R2 3.35623 0.33010 0.49322 0.00000 0.49324 3.84946 R3 4.50819 -0.00485 -0.00925 0.00000 -0.00925 4.49894 R4 4.50819 -0.00485 -0.00925 0.00000 -0.00925 4.49894 R5 3.35345 0.32786 0.49013 0.00000 0.49011 3.84356 R6 3.35335 0.32793 0.49010 0.00000 0.49007 3.84342 R7 4.20979 -0.00931 -0.02601 0.00000 -0.02601 4.18378 R8 4.20979 -0.00931 -0.02601 0.00000 -0.02601 4.18378 A1 1.66617 -0.02228 0.10686 0.00000 0.10658 1.77275 A2 1.95230 0.00525 -0.01765 0.00000 -0.01853 1.93377 A3 1.95228 0.00525 -0.01767 0.00000 -0.01855 1.93374 A4 1.95229 0.00525 -0.01766 0.00000 -0.01854 1.93376 A5 1.95228 0.00525 -0.01768 0.00000 -0.01855 1.93372 A6 1.96839 -0.00111 -0.01794 0.00000 -0.01934 1.94905 A7 1.66797 -0.02102 0.10885 0.00000 0.10852 1.77650 A8 1.95132 0.00483 -0.01874 0.00000 -0.01955 1.93177 A9 1.95130 0.00483 -0.01876 0.00000 -0.01957 1.93173 A10 1.95132 0.00483 -0.01873 0.00000 -0.01955 1.93178 A11 1.95131 0.00483 -0.01875 0.00000 -0.01956 1.93174 A12 1.97030 -0.00065 -0.01580 0.00000 -0.01725 1.95306 A13 1.47453 0.02164 -0.10785 0.00000 -0.10755 1.36698 A14 1.47451 0.02165 -0.10785 0.00000 -0.10755 1.36696 D1 -0.00015 0.00000 0.00003 0.00000 0.00003 -0.00013 D2 -2.02806 0.00354 -0.02722 0.00000 -0.02698 -2.05504 D3 2.02773 -0.00353 0.02724 0.00000 0.02700 2.05474 D4 0.00015 0.00000 -0.00003 0.00000 -0.00003 0.00013 D5 2.02807 -0.00354 0.02722 0.00000 0.02699 2.05505 D6 -2.02774 0.00353 -0.02725 0.00000 -0.02701 -2.05475 D7 0.00015 0.00000 -0.00003 0.00000 -0.00003 0.00013 D8 2.02757 -0.00350 0.02664 0.00000 0.02634 2.05390 D9 -2.02724 0.00349 -0.02666 0.00000 -0.02636 -2.05359 D10 -0.00015 0.00000 0.00003 0.00000 0.00003 -0.00013 D11 -2.02756 0.00350 -0.02664 0.00000 -0.02633 -2.05390 D12 2.02723 -0.00349 0.02666 0.00000 0.02635 2.05359 Item Value Threshold Converged? Maximum Force 0.330192 0.000015 NO RMS Force 0.113165 0.000010 NO Maximum Displacement 0.356854 0.000060 NO RMS Displacement 0.145423 0.000040 NO Predicted change in Energy=-1.715419D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.192821 -3.036665 -0.000007 2 13 0 2.010639 -1.218881 -0.000008 3 17 0 -0.012542 -1.010108 -0.000328 4 17 0 2.219496 -3.241982 0.000062 5 35 0 -0.752514 -3.982397 -1.969737 6 35 0 -0.752503 -3.981696 1.970068 7 17 0 2.887469 -0.342314 -1.834243 8 17 0 2.886814 -0.342328 1.834550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.570759 0.000000 3 Cl 2.036936 2.033924 0.000000 4 Cl 2.037049 2.033852 3.156463 0.000000 5 Br 2.380735 4.376284 3.641515 3.641589 0.000000 6 Br 2.380738 4.375991 3.641475 3.641549 3.939805 7 Cl 4.229076 2.213961 3.495606 3.495560 5.149567 8 Cl 4.228789 2.213963 3.495565 3.495519 6.400579 6 7 8 6 Br 0.000000 7 Cl 6.400569 0.000000 8 Cl 5.148592 3.668793 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.690081 -0.000058 -0.000023 2 13 0 1.880678 -0.000144 0.000013 3 17 0 0.597706 -0.000226 -1.578223 4 17 0 0.597807 -0.000226 1.578240 5 35 0 -2.027332 -1.969743 0.000008 6 35 0 -2.026698 1.970062 0.000008 7 17 0 3.120456 -1.834421 -0.000022 8 17 0 3.120106 1.834372 -0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4944852 0.3091533 0.2189355 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 151.5912053230 Hartrees. Warning! Cl atom 3 may be hypervalent but has no d functions. Warning! Cl atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1129. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 7.40D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\isomer31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 -0.000006 Ang= 0.00 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.3215601332 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 3.7019 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1129. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.136247468 -0.136301305 0.000015260 2 13 0.135418235 0.135453162 0.000014951 3 17 -0.097136711 0.099410823 -0.000030986 4 17 0.099367263 -0.097161091 0.000003401 5 35 0.003701293 0.003700853 0.002549928 6 35 0.003700094 0.003698761 -0.002551090 7 17 -0.004402566 -0.004401192 0.003559514 8 17 -0.004400140 -0.004400011 -0.003560978 ------------------------------------------------------------------- Cartesian Forces: Max 0.136301305 RMS 0.068504824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.111908853 RMS 0.041366589 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99996. Iteration 1 RMS(Cart)= 0.07047163 RMS(Int)= 0.09882895 Iteration 2 RMS(Cart)= 0.06154036 RMS(Int)= 0.03020858 Iteration 3 RMS(Cart)= 0.02769255 RMS(Int)= 0.00071896 Iteration 4 RMS(Cart)= 0.00000463 RMS(Int)= 0.00071896 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84925 0.11191 0.49317 0.00000 0.49318 4.34243 R2 3.84946 0.11186 0.49322 0.00000 0.49323 4.34270 R3 4.49894 -0.00505 -0.00925 0.00000 -0.00925 4.48968 R4 4.49894 -0.00505 -0.00925 0.00000 -0.00925 4.48969 R5 3.84356 0.10995 0.49009 0.00000 0.49007 4.33363 R6 3.84342 0.10998 0.49005 0.00000 0.49004 4.33346 R7 4.18378 -0.00644 -0.02601 0.00000 -0.02601 4.15777 R8 4.18378 -0.00643 -0.02601 0.00000 -0.02601 4.15778 A1 1.77275 -0.04361 0.10657 0.00000 0.10614 1.87889 A2 1.93377 0.00863 -0.01853 0.00000 -0.01965 1.91412 A3 1.93374 0.00863 -0.01855 0.00000 -0.01967 1.91407 A4 1.93376 0.00863 -0.01854 0.00000 -0.01966 1.91410 A5 1.93372 0.00863 -0.01855 0.00000 -0.01968 1.91405 A6 1.94905 0.00543 -0.01934 0.00000 -0.02108 1.92796 A7 1.77650 -0.04265 0.10852 0.00000 0.10810 1.88460 A8 1.93177 0.00835 -0.01955 0.00000 -0.02061 1.91115 A9 1.93173 0.00835 -0.01957 0.00000 -0.02063 1.91110 A10 1.93178 0.00835 -0.01954 0.00000 -0.02061 1.91117 A11 1.93174 0.00835 -0.01956 0.00000 -0.02062 1.91112 A12 1.95306 0.00556 -0.01725 0.00000 -0.01905 1.93401 A13 1.36698 0.04313 -0.10755 0.00000 -0.10712 1.25986 A14 1.36696 0.04313 -0.10755 0.00000 -0.10712 1.25984 D1 -0.00013 0.00000 0.00003 0.00000 0.00003 -0.00010 D2 -2.05504 0.00974 -0.02698 0.00000 -0.02666 -2.08170 D3 2.05474 -0.00974 0.02700 0.00000 0.02668 2.08142 D4 0.00013 0.00000 -0.00003 0.00000 -0.00003 0.00010 D5 2.05505 -0.00974 0.02698 0.00000 0.02666 2.08172 D6 -2.05475 0.00973 -0.02701 0.00000 -0.02669 -2.08143 D7 0.00013 0.00000 -0.00003 0.00000 -0.00003 0.00010 D8 2.05390 -0.00959 0.02634 0.00000 0.02595 2.07985 D9 -2.05359 0.00959 -0.02636 0.00000 -0.02597 -2.07956 D10 -0.00013 0.00000 0.00003 0.00000 0.00003 -0.00010 D11 -2.05390 0.00960 -0.02633 0.00000 -0.02594 -2.07984 D12 2.05359 -0.00959 0.02635 0.00000 0.02596 2.07955 Item Value Threshold Converged? Maximum Force 0.111909 0.000015 NO RMS Force 0.041367 0.000010 NO Maximum Displacement 0.374224 0.000060 NO RMS Displacement 0.141262 0.000040 NO Predicted change in Energy=-2.369458D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.146679 -3.082793 -0.000012 2 13 0 2.059149 -1.170380 -0.000014 3 17 0 -0.205948 -0.812095 -0.000350 4 17 0 2.417527 -3.435373 0.000109 5 35 0 -0.811303 -4.041185 -1.951515 6 35 0 -0.811294 -4.040493 1.951841 7 17 0 2.942757 -0.287019 -1.811031 8 17 0 2.942111 -0.287032 1.811328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.704601 0.000000 3 Cl 2.297916 2.293259 0.000000 4 Cl 2.298056 2.293170 3.710015 0.000000 5 Br 2.375838 4.504373 3.821063 3.821151 0.000000 6 Br 2.375843 4.504079 3.821000 3.821088 3.903356 7 Cl 4.349045 2.200198 3.669962 3.669908 5.310976 8 Cl 4.348756 2.200201 3.669897 3.669844 6.506979 6 7 8 6 Br 0.000000 7 Cl 6.506971 0.000000 8 Cl 5.310015 3.622359 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.736992 -0.000066 -0.000031 2 13 0 1.967609 -0.000139 0.000017 3 17 0 0.619294 -0.000210 -1.854999 4 17 0 0.619423 -0.000210 1.855016 5 35 0 -2.092125 -1.951534 0.000013 6 35 0 -2.091526 1.951822 0.000013 7 17 0 3.216997 -1.811188 -0.000029 8 17 0 3.216626 1.811171 -0.000029 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4717489 0.2809812 0.2115803 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 144.5570888596 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1127. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.00D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\isomer31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 -0.000004 Ang= 0.00 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4189341498 A.U. after 13 cycles NFock= 13 Conv=0.15D-08 -V/T= 3.7439 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1127. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.060174296 -0.060195033 0.000006534 2 13 0.057373381 0.057383787 0.000006144 3 17 -0.006649156 0.008666638 -0.000005577 4 17 0.008646931 -0.006658523 -0.000002897 5 35 0.005161715 0.005161096 0.000770865 6 35 0.005160739 0.005159849 -0.000772998 7 17 -0.004760037 -0.004759410 -0.000700997 8 17 -0.004759277 -0.004758405 0.000698925 ------------------------------------------------------------------- Cartesian Forces: Max 0.060195033 RMS 0.024381287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046275819 RMS 0.019476643 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08881 0.08882 0.10119 0.13718 0.15692 Eigenvalues --- 0.17088 0.17111 0.17396 0.18828 0.19102 Eigenvalues --- 0.20696 0.20696 0.20726 0.20727 0.27673 Eigenvalues --- 2.29334 2.70252 2.84104 RFO step: Lambda=-3.70449810D-02 EMin= 8.88121929D-02 Quartic linear search produced a step of 0.31041. Iteration 1 RMS(Cart)= 0.10114102 RMS(Int)= 0.00350701 Iteration 2 RMS(Cart)= 0.00527268 RMS(Int)= 0.00099101 Iteration 3 RMS(Cart)= 0.00001209 RMS(Int)= 0.00099095 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34243 0.02574 0.15309 0.01608 0.16919 4.51162 R2 4.34270 0.02572 0.15310 0.01608 0.16920 4.51190 R3 4.48968 -0.00480 -0.00287 -0.03966 -0.04253 4.44716 R4 4.48969 -0.00480 -0.00287 -0.03965 -0.04252 4.44717 R5 4.33363 0.02372 0.15212 0.01511 0.16721 4.50085 R6 4.33346 0.02373 0.15211 0.01511 0.16720 4.50067 R7 4.15777 -0.00325 -0.00807 -0.01466 -0.02273 4.13504 R8 4.15778 -0.00324 -0.00807 -0.01466 -0.02273 4.13505 A1 1.87889 -0.04628 0.03295 -0.15728 -0.12516 1.75374 A2 1.91412 0.00843 -0.00610 0.02115 0.01328 1.92740 A3 1.91407 0.00843 -0.00611 0.02116 0.01328 1.92734 A4 1.91410 0.00843 -0.00610 0.02114 0.01327 1.92736 A5 1.91405 0.00843 -0.00611 0.02115 0.01326 1.92731 A6 1.92796 0.01120 -0.00654 0.06717 0.05903 1.98699 A7 1.88460 -0.04532 0.03356 -0.15762 -0.12497 1.75962 A8 1.91115 0.00818 -0.00640 0.02127 0.01312 1.92428 A9 1.91110 0.00818 -0.00640 0.02127 0.01312 1.92423 A10 1.91117 0.00819 -0.00640 0.02128 0.01314 1.92431 A11 1.91112 0.00819 -0.00640 0.02129 0.01313 1.92425 A12 1.93401 0.01112 -0.00591 0.06669 0.05919 1.99319 A13 1.25986 0.04580 -0.03325 0.15745 0.12507 1.38492 A14 1.25984 0.04580 -0.03325 0.15745 0.12506 1.38490 D1 -0.00010 0.00000 0.00001 0.00000 0.00001 -0.00009 D2 -2.08170 0.01232 -0.00828 0.05511 0.04659 -2.03512 D3 2.08142 -0.01231 0.00828 -0.05509 -0.04656 2.03486 D4 0.00010 0.00000 -0.00001 0.00000 -0.00001 0.00009 D5 2.08172 -0.01231 0.00828 -0.05510 -0.04657 2.03514 D6 -2.08143 0.01231 -0.00828 0.05508 0.04655 -2.03488 D7 0.00010 0.00000 -0.00001 0.00000 -0.00001 0.00009 D8 2.07985 -0.01207 0.00805 -0.05473 -0.04645 2.03340 D9 -2.07956 0.01207 -0.00806 0.05471 0.04642 -2.03314 D10 -0.00010 0.00000 0.00001 0.00000 0.00001 -0.00009 D11 -2.07984 0.01207 -0.00805 0.05474 0.04646 -2.03338 D12 2.07955 -0.01207 0.00806 -0.05472 -0.04643 2.03312 Item Value Threshold Converged? Maximum Force 0.046276 0.000015 NO RMS Force 0.019477 0.000010 NO Maximum Displacement 0.230754 0.000060 NO RMS Displacement 0.104807 0.000040 NO Predicted change in Energy=-2.203444D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.024569 -3.204894 0.000000 2 13 0 2.177615 -1.051922 -0.000004 3 17 0 -0.193526 -0.827431 -0.000335 4 17 0 2.402185 -3.422960 0.000119 5 35 0 -0.883563 -4.113453 -1.971799 6 35 0 -0.883589 -4.112789 1.972103 7 17 0 3.018304 -0.211472 -1.837113 8 17 0 3.017684 -0.211449 1.837386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.044815 0.000000 3 Cl 2.387446 2.381745 0.000000 4 Cl 2.387595 2.381650 3.670762 0.000000 5 Br 2.353333 4.757286 3.893683 3.893762 0.000000 6 Br 2.353341 4.757004 3.893620 3.893699 3.943902 7 Cl 4.614977 2.188169 3.750869 3.750825 5.519798 8 Cl 4.614697 2.188175 3.750803 3.750759 6.704868 6 7 8 6 Br 0.000000 7 Cl 6.704862 0.000000 8 Cl 5.518925 3.674499 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.887363 -0.000053 -0.000040 2 13 0 2.157452 -0.000116 0.000025 3 17 0 0.639549 -0.000191 -1.835371 4 17 0 0.639661 -0.000191 1.835391 5 35 0 -2.171996 -1.971828 0.000011 6 35 0 -2.171468 1.972074 0.000011 7 17 0 3.346161 -1.837249 -0.000028 8 17 0 3.345809 1.837251 -0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4656027 0.2610511 0.1981738 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 141.4099231533 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1119. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.46D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\isomer31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000005 Ang= 0.00 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4523133165 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 3.7531 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1119. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.027288254 -0.027300735 0.000004119 2 13 0.025316233 0.025321083 0.000003725 3 17 0.007625130 -0.005430751 -0.000000909 4 17 -0.005444668 0.007618852 -0.000003194 5 35 0.003140007 0.003139260 -0.001485888 6 35 0.003139432 0.003139204 0.001483996 7 17 -0.003244013 -0.003243776 -0.001411263 8 17 -0.003243868 -0.003243137 0.001409413 ------------------------------------------------------------------- Cartesian Forces: Max 0.027300735 RMS 0.011249583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027249192 RMS 0.010581591 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= -3.34D-02 DEPred=-2.20D-02 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 4.54D-01 DXNew= 8.4853D-01 1.3619D+00 Trust test= 1.51D+00 RLast= 4.54D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08930 0.10119 0.11202 0.14561 Eigenvalues --- 0.16255 0.17088 0.17136 0.18464 0.19546 Eigenvalues --- 0.19698 0.19699 0.19733 0.19733 0.22956 Eigenvalues --- 2.43027 2.67660 2.84104 RFO step: Lambda=-7.29564172D-03 EMin= 8.88201643D-02 Quartic linear search produced a step of 1.71685. Iteration 1 RMS(Cart)= 0.14288506 RMS(Int)= 0.02688819 Iteration 2 RMS(Cart)= 0.05869199 RMS(Int)= 0.00677496 Iteration 3 RMS(Cart)= 0.00076382 RMS(Int)= 0.00670300 Iteration 4 RMS(Cart)= 0.00000287 RMS(Int)= 0.00670300 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00670300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51162 0.00650 0.29047 -0.05763 0.23293 4.74455 R2 4.51190 0.00649 0.29050 -0.05764 0.23295 4.74485 R3 4.44716 -0.00118 -0.07301 0.00621 -0.06680 4.38035 R4 4.44717 -0.00118 -0.07301 0.00620 -0.06681 4.38036 R5 4.50085 0.00438 0.28708 -0.05830 0.22869 4.72954 R6 4.50067 0.00439 0.28706 -0.05829 0.22868 4.72934 R7 4.13504 -0.00131 -0.03902 -0.00169 -0.04072 4.09432 R8 4.13505 -0.00131 -0.03902 -0.00170 -0.04072 4.09433 A1 1.75374 -0.02725 -0.21488 -0.04514 -0.26549 1.48824 A2 1.92740 0.00348 0.02280 -0.00957 0.00146 1.92886 A3 1.92734 0.00348 0.02279 -0.00956 0.00148 1.92882 A4 1.92736 0.00348 0.02278 -0.00958 0.00144 1.92880 A5 1.92731 0.00348 0.02277 -0.00956 0.00146 1.92877 A6 1.98699 0.00916 0.10134 0.06880 0.16169 2.14868 A7 1.75962 -0.02629 -0.21456 -0.04498 -0.26543 1.49419 A8 1.92428 0.00338 0.02253 -0.00789 0.00330 1.92758 A9 1.92423 0.00338 0.02253 -0.00788 0.00332 1.92754 A10 1.92431 0.00338 0.02255 -0.00789 0.00332 1.92763 A11 1.92425 0.00339 0.02255 -0.00787 0.00334 1.92759 A12 1.99319 0.00869 0.10161 0.06282 0.15606 2.14925 A13 1.38492 0.02677 0.21472 0.04506 0.26547 1.65039 A14 1.38490 0.02677 0.21472 0.04506 0.26546 1.65036 D1 -0.00009 0.00000 0.00001 0.00000 0.00001 -0.00008 D2 -2.03512 0.00855 0.07998 0.03765 0.11258 -1.92253 D3 2.03486 -0.00855 -0.07994 -0.03762 -0.11252 1.92234 D4 0.00009 0.00000 -0.00001 0.00000 -0.00001 0.00008 D5 2.03514 -0.00855 -0.07996 -0.03764 -0.11255 1.92259 D6 -2.03488 0.00855 0.07992 0.03762 0.11249 -1.92239 D7 0.00009 0.00000 -0.00001 0.00000 -0.00001 0.00008 D8 2.03340 -0.00815 -0.07974 -0.03493 -0.11000 1.92341 D9 -2.03314 0.00814 0.07970 0.03491 0.10994 -1.92320 D10 -0.00009 0.00000 0.00001 0.00000 0.00001 -0.00008 D11 -2.03338 0.00815 0.07976 0.03494 0.11002 -1.92336 D12 2.03312 -0.00815 -0.07972 -0.03492 -0.10996 1.92315 Item Value Threshold Converged? Maximum Force 0.027249 0.000015 NO RMS Force 0.010582 0.000010 NO Maximum Displacement 0.434664 0.000060 NO RMS Displacement 0.191488 0.000040 NO Predicted change in Energy=-3.729750D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.205445 -3.434886 0.000030 2 13 0 2.399098 -0.830458 0.000019 3 17 0 -0.101830 -0.926317 -0.000284 4 17 0 2.303285 -3.331285 0.000137 5 35 0 -0.986036 -4.215947 -2.038023 6 35 0 -0.986159 -4.215357 2.038268 7 17 0 3.128656 -0.101120 -1.905254 8 17 0 3.128108 -0.101001 1.905462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.683299 0.000000 3 Cl 2.510709 2.502764 0.000000 4 Cl 2.510869 2.502662 3.401242 0.000000 5 Br 2.317982 5.203296 3.969366 3.969428 0.000000 6 Br 2.317987 5.203073 3.969322 3.969384 4.076291 7 Cl 5.085306 2.166623 3.840039 3.840015 5.820663 8 Cl 5.085080 2.166627 3.839989 3.839965 7.029227 6 7 8 6 Br 0.000000 7 Cl 7.029226 0.000000 8 Cl 5.820030 3.810716 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.181103 -0.000020 -0.000062 2 13 0 2.502197 -0.000069 0.000045 3 17 0 0.666003 -0.000143 -1.700609 4 17 0 0.666083 -0.000143 1.700634 5 35 0 -2.285379 -2.038062 0.000010 6 35 0 -2.285005 2.038230 0.000010 7 17 0 3.533772 -1.905353 -0.000028 8 17 0 3.533508 1.905363 -0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4545477 0.2367561 0.1778320 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.7306295065 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 527 LenP2D= 1106. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.39D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\isomer31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000007 Ang= 0.00 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4692277492 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 3.7592 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 527 LenP2D= 1106. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.010653291 0.010648992 0.000000367 2 13 -0.011999322 -0.011999765 0.000000567 3 17 0.011297246 -0.008868049 0.000001979 4 17 -0.008873086 0.011297037 -0.000001550 5 35 -0.000931829 -0.000932837 -0.004847769 6 35 -0.000932416 -0.000931728 0.004847217 7 17 0.000393251 0.000392946 -0.002414999 8 17 0.000392864 0.000393404 0.002414188 ------------------------------------------------------------------- Cartesian Forces: Max 0.011999765 RMS 0.006423419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011108965 RMS 0.003781943 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.69D-02 DEPred=-3.73D-03 R= 4.54D+00 TightC=F SS= 1.41D+00 RLast= 8.10D-01 DXNew= 1.4270D+00 2.4314D+00 Trust test= 4.54D+00 RLast= 8.10D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07524 0.08882 0.08996 0.10119 0.15672 Eigenvalues --- 0.16713 0.17088 0.17145 0.17414 0.17414 Eigenvalues --- 0.17461 0.17461 0.20607 0.20710 0.23645 Eigenvalues --- 2.59583 2.61636 2.84104 RFO step: Lambda=-2.80118192D-03 EMin= 7.52403653D-02 Quartic linear search produced a step of -0.16971. Iteration 1 RMS(Cart)= 0.03087528 RMS(Int)= 0.00086812 Iteration 2 RMS(Cart)= 0.00031059 RMS(Int)= 0.00085473 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00085473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74455 -0.00895 -0.03953 -0.05204 -0.09159 4.65296 R2 4.74485 -0.00896 -0.03954 -0.05205 -0.09160 4.65325 R3 4.38035 0.00489 0.01134 0.04291 0.05425 4.43460 R4 4.38036 0.00489 0.01134 0.04291 0.05424 4.43460 R5 4.72954 -0.01111 -0.03881 -0.05249 -0.09129 4.63825 R6 4.72934 -0.01111 -0.03881 -0.05249 -0.09129 4.63806 R7 4.09432 0.00239 0.00691 0.01143 0.01834 4.11266 R8 4.09433 0.00239 0.00691 0.01143 0.01834 4.11267 A1 1.48824 -0.00133 0.04506 -0.02922 0.01659 1.50483 A2 1.92886 -0.00060 -0.00025 0.00012 0.00137 1.93022 A3 1.92882 -0.00060 -0.00025 0.00013 0.00137 1.93019 A4 1.92880 -0.00060 -0.00024 0.00012 0.00137 1.93017 A5 1.92877 -0.00060 -0.00025 0.00013 0.00137 1.93014 A6 2.14868 0.00241 -0.02744 0.01420 -0.01239 2.13628 A7 1.49419 -0.00048 0.04505 -0.02915 0.01668 1.51087 A8 1.92758 -0.00036 -0.00056 0.00177 0.00262 1.93021 A9 1.92754 -0.00036 -0.00056 0.00178 0.00263 1.93017 A10 1.92763 -0.00036 -0.00056 0.00177 0.00262 1.93025 A11 1.92759 -0.00036 -0.00057 0.00178 0.00263 1.93022 A12 2.14925 0.00130 -0.02649 0.00946 -0.01618 2.13307 A13 1.65039 0.00090 -0.04505 0.02918 -0.01664 1.63375 A14 1.65036 0.00090 -0.04505 0.02918 -0.01663 1.63373 D1 -0.00008 0.00000 0.00000 0.00000 -0.00001 -0.00008 D2 -1.92253 0.00116 -0.01911 0.01061 -0.00773 -1.93026 D3 1.92234 -0.00116 0.01910 -0.01061 0.00772 1.93006 D4 0.00008 0.00000 0.00000 0.00000 0.00001 0.00008 D5 1.92259 -0.00116 0.01910 -0.01061 0.00773 1.93031 D6 -1.92239 0.00116 -0.01909 0.01061 -0.00772 -1.93011 D7 0.00008 0.00000 0.00000 0.00000 0.00001 0.00008 D8 1.92341 -0.00059 0.01867 -0.00876 0.00922 1.93263 D9 -1.92320 0.00059 -0.01866 0.00876 -0.00922 -1.93242 D10 -0.00008 0.00000 0.00000 0.00000 -0.00001 -0.00008 D11 -1.92336 0.00059 -0.01867 0.00876 -0.00923 -1.93258 D12 1.92315 -0.00059 0.01866 -0.00876 0.00922 1.93237 Item Value Threshold Converged? Maximum Force 0.011109 0.000015 NO RMS Force 0.003782 0.000010 NO Maximum Displacement 0.068277 0.000060 NO RMS Displacement 0.030703 0.000040 NO Predicted change in Energy=-1.994021D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.169314 -3.398760 0.000030 2 13 0 2.365243 -0.864309 0.000020 3 17 0 -0.088109 -0.937858 -0.000287 4 17 0 2.291742 -3.317564 0.000129 5 35 0 -0.968604 -4.198518 -2.056294 6 35 0 -0.968724 -4.197918 2.056545 7 17 0 3.108998 -0.120780 -1.905340 8 17 0 3.108447 -0.120664 1.905554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.584330 0.000000 3 Cl 2.462241 2.454454 0.000000 4 Cl 2.462395 2.454355 3.365514 0.000000 5 Br 2.346688 5.143920 3.954028 3.954088 0.000000 6 Br 2.346692 5.143693 3.953989 3.954049 4.112839 7 Cl 5.012277 2.176329 3.810294 3.810269 5.768672 8 Cl 5.012051 2.176332 3.810250 3.810226 6.996247 6 7 8 6 Br 0.000000 7 Cl 6.996242 0.000000 8 Cl 5.768026 3.810895 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.135343 -0.000019 -0.000058 2 13 0 2.448987 -0.000073 0.000043 3 17 0 0.662210 -0.000150 -1.682745 4 17 0 0.662289 -0.000150 1.682769 5 35 0 -2.266065 -2.056330 0.000010 6 35 0 -2.265676 2.056509 0.000010 7 17 0 3.500633 -1.905447 -0.000027 8 17 0 3.500372 1.905448 -0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4514591 0.2418179 0.1796412 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.5166979116 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1108. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.25D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\isomer31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4720010355 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 3.7581 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1108. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000724302 0.000717143 0.000000589 2 13 -0.004132120 -0.004130618 0.000000521 3 17 0.007051624 -0.004938464 0.000001090 4 17 -0.004946074 0.007049453 -0.000001008 5 35 0.001180617 0.001180853 0.000879664 6 35 0.001180272 0.001180200 -0.000880239 7 17 -0.000529448 -0.000529477 -0.000323010 8 17 -0.000529173 -0.000529089 0.000322394 ------------------------------------------------------------------- Cartesian Forces: Max 0.007051624 RMS 0.002827685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005971744 RMS 0.002086049 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.77D-03 DEPred=-1.99D-03 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 2.4000D+00 6.1585D-01 Trust test= 1.39D+00 RLast= 2.05D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05248 0.08882 0.10119 0.10234 0.12590 Eigenvalues --- 0.16557 0.17088 0.17430 0.17559 0.17559 Eigenvalues --- 0.17611 0.17611 0.20474 0.20619 0.23395 Eigenvalues --- 2.59455 2.59887 2.84104 RFO step: Lambda=-1.04283458D-03 EMin= 5.24818547D-02 Quartic linear search produced a step of 0.47281. Iteration 1 RMS(Cart)= 0.02557166 RMS(Int)= 0.00007353 Iteration 2 RMS(Cart)= 0.00014512 RMS(Int)= 0.00002176 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.65296 -0.00409 -0.04330 -0.03139 -0.07469 4.57827 R2 4.65325 -0.00410 -0.04331 -0.03140 -0.07471 4.57855 R3 4.43460 -0.00158 0.02565 -0.03934 -0.01369 4.42091 R4 4.43460 -0.00158 0.02565 -0.03934 -0.01369 4.42091 R5 4.63825 -0.00597 -0.04316 -0.03206 -0.07523 4.56302 R6 4.63806 -0.00597 -0.04316 -0.03206 -0.07522 4.56284 R7 4.11266 -0.00008 0.00867 -0.00349 0.00518 4.11785 R8 4.11267 -0.00008 0.00867 -0.00349 0.00518 4.11785 A1 1.50483 -0.00260 0.00784 -0.01915 -0.01133 1.49350 A2 1.93022 -0.00029 0.00065 -0.00117 -0.00057 1.92966 A3 1.93019 -0.00029 0.00065 -0.00117 -0.00056 1.92964 A4 1.93017 -0.00029 0.00065 -0.00117 -0.00056 1.92961 A5 1.93014 -0.00029 0.00065 -0.00117 -0.00055 1.92959 A6 2.13628 0.00218 -0.00586 0.01328 0.00741 2.14369 A7 1.51087 -0.00184 0.00789 -0.01896 -0.01109 1.49979 A8 1.93021 -0.00021 0.00124 -0.00010 0.00111 1.93132 A9 1.93017 -0.00021 0.00124 -0.00009 0.00112 1.93129 A10 1.93025 -0.00021 0.00124 -0.00010 0.00111 1.93136 A11 1.93022 -0.00021 0.00124 -0.00009 0.00112 1.93134 A12 2.13307 0.00158 -0.00765 0.01012 0.00246 2.13553 A13 1.63375 0.00222 -0.00787 0.01905 0.01121 1.64496 A14 1.63373 0.00222 -0.00786 0.01906 0.01121 1.64494 D1 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00009 D2 -1.93026 0.00131 -0.00365 0.00855 0.00487 -1.92539 D3 1.93006 -0.00131 0.00365 -0.00854 -0.00487 1.92519 D4 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D5 1.93031 -0.00131 0.00365 -0.00855 -0.00487 1.92544 D6 -1.93011 0.00131 -0.00365 0.00854 0.00487 -1.92524 D7 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D8 1.93263 -0.00094 0.00436 -0.00729 -0.00291 1.92971 D9 -1.93242 0.00094 -0.00436 0.00729 0.00291 -1.92951 D10 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00009 D11 -1.93258 0.00094 -0.00436 0.00730 0.00291 -1.92967 D12 1.93237 -0.00094 0.00436 -0.00729 -0.00291 1.92946 Item Value Threshold Converged? Maximum Force 0.005972 0.000015 NO RMS Force 0.002086 0.000010 NO Maximum Displacement 0.052730 0.000060 NO RMS Displacement 0.025628 0.000040 NO Predicted change in Energy=-8.900425D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.157215 -3.386664 0.000034 2 13 0 2.349528 -0.880023 0.000024 3 17 0 -0.063596 -0.965758 -0.000282 4 17 0 2.263838 -3.293053 0.000125 5 35 0 -0.948658 -4.178570 -2.054107 6 35 0 -0.948791 -4.177985 2.054353 7 17 0 3.092556 -0.137223 -1.909034 8 17 0 3.092017 -0.137094 1.909244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.544998 0.000000 3 Cl 2.422716 2.414646 0.000000 4 Cl 2.422862 2.414551 3.291390 0.000000 5 Br 2.339443 5.096852 3.914549 3.914606 0.000000 6 Br 2.339446 5.096639 3.914524 3.914581 4.108460 7 Cl 4.976387 2.179070 3.780357 3.780334 5.717075 8 Cl 4.976173 2.179072 3.780326 3.780304 6.954764 6 7 8 6 Br 0.000000 7 Cl 6.954760 0.000000 8 Cl 5.716467 3.818278 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.124549 -0.000016 -0.000056 2 13 0 2.420449 -0.000066 0.000042 3 17 0 0.653501 -0.000149 -1.645683 4 17 0 0.653575 -0.000149 1.645707 5 35 0 -2.244170 -2.054144 0.000009 6 35 0 -2.243803 2.054316 0.000009 7 17 0 3.471066 -1.909136 -0.000026 8 17 0 3.470820 1.909142 -0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4551440 0.2469912 0.1819424 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.6887715937 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.17D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\isomer31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4728802173 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 3.7540 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.002311925 -0.002320774 0.000000519 2 13 0.000444697 0.000447855 0.000000278 3 17 0.001304524 0.000916213 0.000000017 4 17 0.000906769 0.001300828 -0.000000052 5 35 0.000372564 0.000372485 -0.000450696 6 35 0.000372309 0.000372388 0.000450281 7 17 -0.000544672 -0.000544631 0.000399597 8 17 -0.000544266 -0.000544365 -0.000399944 ------------------------------------------------------------------- Cartesian Forces: Max 0.002320774 RMS 0.000881550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001428580 RMS 0.000627174 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 Update second derivatives using D2CorX and points 7 8 9 DE= -8.79D-04 DEPred=-8.90D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 2.4000D+00 4.6091D-01 Trust test= 9.88D-01 RLast= 1.54D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06754 0.08882 0.09381 0.10119 0.11731 Eigenvalues --- 0.16648 0.17088 0.17461 0.17461 0.17496 Eigenvalues --- 0.17520 0.17520 0.20552 0.20671 0.23334 Eigenvalues --- 2.58203 2.59556 2.84104 RFO step: Lambda=-8.31377839D-05 EMin= 6.75439801D-02 Quartic linear search produced a step of 0.00324. Iteration 1 RMS(Cart)= 0.00599645 RMS(Int)= 0.00002542 Iteration 2 RMS(Cart)= 0.00002235 RMS(Int)= 0.00001094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57827 0.00112 -0.00024 0.00382 0.00358 4.58185 R2 4.57855 0.00111 -0.00024 0.00382 0.00358 4.58212 R3 4.42091 0.00014 -0.00004 0.00344 0.00339 4.42430 R4 4.42091 0.00014 -0.00004 0.00343 0.00339 4.42430 R5 4.56302 -0.00082 -0.00024 0.00296 0.00272 4.56574 R6 4.56284 -0.00082 -0.00024 0.00296 0.00272 4.56556 R7 4.11785 -0.00072 0.00002 -0.00418 -0.00416 4.11369 R8 4.11785 -0.00072 0.00002 -0.00418 -0.00416 4.11369 A1 1.49350 -0.00103 -0.00004 -0.00851 -0.00855 1.48495 A2 1.92966 -0.00031 0.00000 -0.00219 -0.00221 1.92745 A3 1.92964 -0.00031 0.00000 -0.00218 -0.00221 1.92743 A4 1.92961 -0.00031 0.00000 -0.00219 -0.00221 1.92740 A5 1.92959 -0.00031 0.00000 -0.00218 -0.00221 1.92738 A6 2.14369 0.00143 0.00002 0.01064 0.01066 2.15435 A7 1.49979 -0.00025 -0.00004 -0.00821 -0.00826 1.49152 A8 1.93132 -0.00028 0.00000 -0.00127 -0.00128 1.93004 A9 1.93129 -0.00028 0.00000 -0.00127 -0.00128 1.93002 A10 1.93136 -0.00028 0.00000 -0.00127 -0.00128 1.93008 A11 1.93134 -0.00028 0.00000 -0.00127 -0.00128 1.93006 A12 2.13553 0.00095 0.00001 0.00791 0.00791 2.14344 A13 1.64496 0.00064 0.00004 0.00836 0.00841 1.65337 A14 1.64494 0.00064 0.00004 0.00836 0.00841 1.65335 D1 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D2 -1.92539 0.00074 0.00002 0.00562 0.00562 -1.91977 D3 1.92519 -0.00073 -0.00002 -0.00562 -0.00562 1.91957 D4 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D5 1.92544 -0.00074 -0.00002 -0.00562 -0.00562 1.91982 D6 -1.92524 0.00073 0.00002 0.00562 0.00561 -1.91962 D7 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D8 1.92971 -0.00041 -0.00001 -0.00453 -0.00453 1.92518 D9 -1.92951 0.00041 0.00001 0.00452 0.00452 -1.92498 D10 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D11 -1.92967 0.00041 0.00001 0.00453 0.00453 -1.92514 D12 1.92946 -0.00041 -0.00001 -0.00453 -0.00453 1.92494 Item Value Threshold Converged? Maximum Force 0.001429 0.000015 NO RMS Force 0.000627 0.000010 NO Maximum Displacement 0.014216 0.000060 NO RMS Displacement 0.005996 0.000040 NO Predicted change in Energy=-4.156054D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.163279 -3.392728 0.000037 2 13 0 2.354959 -0.874593 0.000026 3 17 0 -0.059227 -0.970351 -0.000278 4 17 0 2.259243 -3.288685 0.000128 5 35 0 -0.947560 -4.177475 -2.061630 6 35 0 -0.947705 -4.176898 2.061870 7 17 0 3.091888 -0.137891 -1.911247 8 17 0 3.091360 -0.137750 1.911451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.561253 0.000000 3 Cl 2.424610 2.416084 0.000000 4 Cl 2.424756 2.415989 3.278716 0.000000 5 Br 2.341237 5.105496 3.914582 3.914637 0.000000 6 Br 2.341240 5.105292 3.914561 3.914616 4.123500 7 Cl 4.984284 2.176869 3.778137 3.778116 5.714718 8 Cl 4.984080 2.176871 3.778111 3.778090 6.958277 6 7 8 6 Br 0.000000 7 Cl 6.958272 0.000000 8 Cl 5.714139 3.822698 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.133485 -0.000013 -0.000057 2 13 0 2.427768 -0.000063 0.000043 3 17 0 0.652982 -0.000144 -1.639346 4 17 0 0.653054 -0.000144 1.639370 5 35 0 -2.242979 -2.061667 0.000009 6 35 0 -2.242628 2.061833 0.000009 7 17 0 3.469762 -1.911347 -0.000025 8 17 0 3.469529 1.911351 -0.000025 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4535022 0.2471684 0.1815851 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.6739617708 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.19D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\isomer31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4729313911 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.001717431 -0.001726091 0.000000209 2 13 -0.000696843 -0.000693785 0.000000076 3 17 0.000873113 0.001264033 0.000000078 4 17 0.001254935 0.000869585 0.000000147 5 35 0.000381104 0.000381165 0.000094516 6 35 0.000380886 0.000380914 -0.000094759 7 17 -0.000237999 -0.000238023 0.000029684 8 17 -0.000237764 -0.000237798 -0.000029952 ------------------------------------------------------------------- Cartesian Forces: Max 0.001726091 RMS 0.000719195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000970978 RMS 0.000452410 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 7 8 9 10 DE= -5.12D-05 DEPred=-4.16D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-02 DXNew= 2.4000D+00 8.4398D-02 Trust test= 1.23D+00 RLast= 2.81D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.06364 0.07946 0.08882 0.10119 0.11607 Eigenvalues --- 0.16733 0.16874 0.17088 0.17382 0.17382 Eigenvalues --- 0.17446 0.17446 0.20624 0.20689 0.24479 Eigenvalues --- 2.55357 2.57842 2.84104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.10362192D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29842 -0.29842 Iteration 1 RMS(Cart)= 0.00464003 RMS(Int)= 0.00001221 Iteration 2 RMS(Cart)= 0.00001093 RMS(Int)= 0.00000561 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.58185 0.00097 0.00107 0.00059 0.00166 4.58351 R2 4.58212 0.00096 0.00107 0.00059 0.00166 4.58378 R3 4.42430 -0.00034 0.00101 -0.00400 -0.00299 4.42131 R4 4.42430 -0.00034 0.00101 -0.00400 -0.00299 4.42132 R5 4.56574 -0.00089 0.00081 -0.00031 0.00050 4.56624 R6 4.56556 -0.00089 0.00081 -0.00031 0.00050 4.56606 R7 4.11369 -0.00019 -0.00124 -0.00096 -0.00220 4.11149 R8 4.11369 -0.00019 -0.00124 -0.00096 -0.00220 4.11149 A1 1.48495 -0.00005 -0.00255 0.00118 -0.00138 1.48357 A2 1.92745 -0.00031 -0.00066 -0.00209 -0.00276 1.92469 A3 1.92743 -0.00031 -0.00066 -0.00209 -0.00276 1.92467 A4 1.92740 -0.00031 -0.00066 -0.00209 -0.00276 1.92464 A5 1.92738 -0.00031 -0.00066 -0.00209 -0.00276 1.92463 A6 2.15435 0.00092 0.00318 0.00545 0.00864 2.16299 A7 1.49152 0.00070 -0.00247 0.00155 -0.00092 1.49060 A8 1.93004 -0.00032 -0.00038 -0.00138 -0.00177 1.92827 A9 1.93002 -0.00032 -0.00038 -0.00138 -0.00177 1.92825 A10 1.93008 -0.00032 -0.00038 -0.00138 -0.00177 1.92831 A11 1.93006 -0.00032 -0.00038 -0.00138 -0.00177 1.92829 A12 2.14344 0.00057 0.00236 0.00323 0.00559 2.14904 A13 1.65337 -0.00032 0.00251 -0.00136 0.00115 1.65452 A14 1.65335 -0.00032 0.00251 -0.00136 0.00115 1.65450 D1 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D2 -1.91977 0.00036 0.00168 0.00190 0.00356 -1.91620 D3 1.91957 -0.00036 -0.00168 -0.00189 -0.00356 1.91602 D4 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D5 1.91982 -0.00036 -0.00168 -0.00190 -0.00356 1.91625 D6 -1.91962 0.00036 0.00168 0.00189 0.00356 -1.91607 D7 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D8 1.92518 -0.00010 -0.00135 -0.00098 -0.00233 1.92285 D9 -1.92498 0.00010 0.00135 0.00098 0.00232 -1.92266 D10 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D11 -1.92514 0.00010 0.00135 0.00098 0.00233 -1.92281 D12 1.92494 -0.00010 -0.00135 -0.00098 -0.00232 1.92262 Item Value Threshold Converged? Maximum Force 0.000971 0.000015 NO RMS Force 0.000452 0.000010 NO Maximum Displacement 0.009698 0.000060 NO RMS Displacement 0.004637 0.000040 NO Predicted change in Energy=-1.331765D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.164980 -3.394430 0.000039 2 13 0 2.355188 -0.874364 0.000027 3 17 0 -0.059218 -0.971246 -0.000273 4 17 0 2.258346 -3.288677 0.000133 5 35 0 -0.942428 -4.172344 -2.065009 6 35 0 -0.942585 -4.171778 2.065243 7 17 0 3.087937 -0.141843 -1.913135 8 17 0 3.087420 -0.141690 1.913331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.563984 0.000000 3 Cl 2.425490 2.416349 0.000000 4 Cl 2.425633 2.416255 3.277436 0.000000 5 Br 2.339657 5.100521 3.910271 3.910324 0.000000 6 Br 2.339659 5.100329 3.910255 3.910308 4.130251 7 Cl 4.982070 2.175706 3.775120 3.775100 5.701916 8 Cl 4.981878 2.175708 3.775099 3.775079 6.950758 6 7 8 6 Br 0.000000 7 Cl 6.950753 0.000000 8 Cl 5.701370 3.826466 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.137534 -0.000011 -0.000057 2 13 0 2.426450 -0.000058 0.000043 3 17 0 0.650713 -0.000138 -1.638707 4 17 0 0.650783 -0.000138 1.638729 5 35 0 -2.237362 -2.065047 0.000009 6 35 0 -2.237031 2.065204 0.000009 7 17 0 3.462533 -1.913231 -0.000025 8 17 0 3.462314 1.913235 -0.000025 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4524644 0.2481065 0.1819042 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.7523532811 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.19D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\isomer31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4729508119 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 3.7537 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.001180298 -0.001188723 0.000000028 2 13 -0.001145555 -0.001142514 -0.000000105 3 17 0.000808555 0.001303801 0.000000179 4 17 0.001294981 0.000805095 0.000000265 5 35 0.000158645 0.000158670 -0.000096995 6 35 0.000158477 0.000158537 0.000096820 7 17 -0.000047464 -0.000047523 -0.000162028 8 17 -0.000047340 -0.000047343 0.000161836 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303801 RMS 0.000654581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000943188 RMS 0.000397110 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 7 8 9 10 11 DE= -1.94D-05 DEPred=-1.33D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 2.4000D+00 4.8381D-02 Trust test= 1.46D+00 RLast= 1.61D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.04979 0.07011 0.08882 0.10119 0.11795 Eigenvalues --- 0.16178 0.16762 0.17088 0.17362 0.17362 Eigenvalues --- 0.17433 0.17433 0.20649 0.20796 0.24430 Eigenvalues --- 2.45517 2.57798 2.84104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-7.71711262D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.07207 -1.24595 0.17388 Iteration 1 RMS(Cart)= 0.00680145 RMS(Int)= 0.00001499 Iteration 2 RMS(Cart)= 0.00001485 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.58351 0.00094 0.00116 0.00084 0.00200 4.58551 R2 4.58378 0.00093 0.00116 0.00083 0.00199 4.58577 R3 4.42131 -0.00002 -0.00379 0.00288 -0.00091 4.42040 R4 4.42132 -0.00002 -0.00379 0.00288 -0.00091 4.42041 R5 4.56624 -0.00090 0.00006 -0.00013 -0.00007 4.56617 R6 4.56606 -0.00089 0.00007 -0.00013 -0.00007 4.56599 R7 4.11149 0.00011 -0.00163 0.00087 -0.00076 4.11073 R8 4.11149 0.00011 -0.00163 0.00087 -0.00076 4.11073 A1 1.48357 0.00008 0.00001 0.00126 0.00127 1.48483 A2 1.92469 -0.00019 -0.00257 -0.00121 -0.00379 1.92090 A3 1.92467 -0.00019 -0.00257 -0.00121 -0.00378 1.92089 A4 1.92464 -0.00019 -0.00257 -0.00121 -0.00379 1.92085 A5 1.92463 -0.00019 -0.00257 -0.00121 -0.00378 1.92085 A6 2.16299 0.00052 0.00740 0.00288 0.01029 2.17328 A7 1.49060 0.00082 0.00045 0.00166 0.00211 1.49271 A8 1.92827 -0.00024 -0.00168 -0.00076 -0.00243 1.92584 A9 1.92825 -0.00024 -0.00167 -0.00075 -0.00242 1.92583 A10 1.92831 -0.00024 -0.00168 -0.00076 -0.00243 1.92588 A11 1.92829 -0.00024 -0.00167 -0.00075 -0.00242 1.92587 A12 2.14904 0.00028 0.00462 0.00136 0.00598 2.15502 A13 1.65452 -0.00045 -0.00023 -0.00146 -0.00169 1.65283 A14 1.65450 -0.00045 -0.00023 -0.00146 -0.00169 1.65281 D1 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 D2 -1.91620 0.00019 0.00284 0.00089 0.00373 -1.91247 D3 1.91602 -0.00019 -0.00284 -0.00088 -0.00372 1.91230 D4 0.00009 0.00000 0.00000 0.00000 0.00000 0.00008 D5 1.91625 -0.00019 -0.00284 -0.00089 -0.00373 1.91252 D6 -1.91607 0.00019 0.00284 0.00088 0.00372 -1.91235 D7 0.00009 0.00000 0.00000 0.00000 0.00000 0.00008 D8 1.92285 0.00003 -0.00171 -0.00024 -0.00195 1.92090 D9 -1.92266 -0.00004 0.00170 0.00023 0.00194 -1.92073 D10 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 D11 -1.92281 -0.00003 0.00171 0.00024 0.00195 -1.92086 D12 1.92262 0.00004 -0.00170 -0.00023 -0.00194 1.92068 Item Value Threshold Converged? Maximum Force 0.000943 0.000015 NO RMS Force 0.000397 0.000010 NO Maximum Displacement 0.013977 0.000060 NO RMS Displacement 0.006802 0.000040 NO Predicted change in Energy=-9.809685D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.165273 -3.394724 0.000042 2 13 0 2.353470 -0.876081 0.000030 3 17 0 -0.061000 -0.970419 -0.000265 4 17 0 2.259171 -3.290459 0.000141 5 35 0 -0.935032 -4.164949 -2.070216 6 35 0 -0.935207 -4.164400 2.070441 7 17 0 3.082025 -0.147756 -1.915876 8 17 0 3.081526 -0.147584 1.916061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.561970 0.000000 3 Cl 2.426547 2.416312 0.000000 4 Cl 2.426685 2.416220 3.281125 0.000000 5 Br 2.339176 5.090856 3.905592 3.905643 0.000000 6 Br 2.339178 5.090682 3.905583 3.905633 4.140657 7 Cl 4.975790 2.175303 3.771596 3.771577 5.683169 8 Cl 4.975615 2.175304 3.771582 3.771562 6.939911 6 7 8 6 Br 0.000000 7 Cl 6.939906 0.000000 8 Cl 5.682674 3.831937 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.140311 -0.000008 -0.000056 2 13 0 2.421659 -0.000052 0.000043 3 17 0 0.647676 -0.000128 -1.640552 4 17 0 0.647743 -0.000128 1.640573 5 35 0 -2.229263 -2.070256 0.000009 6 35 0 -2.228961 2.070401 0.000009 7 17 0 3.451811 -1.915967 -0.000024 8 17 0 3.451614 1.915970 -0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4506280 0.2494743 0.1823941 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8316877482 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.18D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\isomer31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4729647502 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 3.7537 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000887254 -0.000895340 -0.000000211 2 13 -0.001309094 -0.001306035 -0.000000315 3 17 0.000895265 0.001147746 0.000000322 4 17 0.001139327 0.000891855 0.000000365 5 35 -0.000002408 -0.000002369 -0.000051848 6 35 -0.000002511 -0.000002454 0.000051784 7 17 0.000083311 0.000083242 -0.000173652 8 17 0.000083364 0.000083356 0.000173555 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309094 RMS 0.000622965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000894303 RMS 0.000337514 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 7 8 9 10 11 12 DE= -1.39D-05 DEPred=-9.81D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 2.4000D+00 5.3292D-02 Trust test= 1.42D+00 RLast= 1.78D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.04812 0.06997 0.08882 0.10119 0.11999 Eigenvalues --- 0.14652 0.16774 0.17088 0.17362 0.17362 Eigenvalues --- 0.17443 0.17443 0.19971 0.20659 0.20976 Eigenvalues --- 2.34226 2.57888 2.84104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-3.51376337D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.75759 -1.19275 0.35051 0.08465 Iteration 1 RMS(Cart)= 0.00321970 RMS(Int)= 0.00000570 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.58551 0.00089 0.00049 0.00029 0.00077 4.58628 R2 4.58577 0.00088 0.00048 0.00029 0.00077 4.58654 R3 4.42040 0.00005 0.00032 -0.00015 0.00017 4.42058 R4 4.42041 0.00005 0.00032 -0.00015 0.00017 4.42058 R5 4.56617 -0.00089 -0.00050 -0.00048 -0.00098 4.56519 R6 4.56599 -0.00089 -0.00050 -0.00048 -0.00097 4.56502 R7 4.11073 0.00021 0.00073 0.00045 0.00118 4.11191 R8 4.11073 0.00021 0.00073 0.00045 0.00118 4.11191 A1 1.48483 -0.00010 0.00228 -0.00026 0.00202 1.48686 A2 1.92090 0.00000 -0.00148 -0.00004 -0.00151 1.91939 A3 1.92089 0.00000 -0.00148 -0.00004 -0.00151 1.91939 A4 1.92085 0.00000 -0.00148 -0.00004 -0.00151 1.91935 A5 1.92085 0.00000 -0.00148 -0.00004 -0.00150 1.91934 A6 2.17328 0.00004 0.00313 0.00023 0.00336 2.17664 A7 1.49271 0.00061 0.00270 0.00004 0.00275 1.49545 A8 1.92584 -0.00009 -0.00096 0.00005 -0.00091 1.92493 A9 1.92583 -0.00009 -0.00096 0.00005 -0.00091 1.92492 A10 1.92588 -0.00009 -0.00096 0.00005 -0.00091 1.92497 A11 1.92587 -0.00009 -0.00096 0.00005 -0.00091 1.92496 A12 2.15502 -0.00003 0.00143 -0.00016 0.00127 2.15629 A13 1.65283 -0.00026 -0.00249 0.00011 -0.00239 1.65045 A14 1.65281 -0.00026 -0.00249 0.00011 -0.00238 1.65043 D1 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D2 -1.91247 0.00003 0.00080 0.00014 0.00095 -1.91152 D3 1.91230 -0.00003 -0.00079 -0.00013 -0.00093 1.91136 D4 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D5 1.91252 -0.00003 -0.00080 -0.00014 -0.00095 1.91157 D6 -1.91235 0.00003 0.00080 0.00013 0.00094 -1.91141 D7 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D8 1.92090 0.00012 -0.00008 0.00007 -0.00002 1.92088 D9 -1.92073 -0.00012 0.00007 -0.00007 0.00001 -1.92072 D10 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D11 -1.92086 -0.00012 0.00008 -0.00007 0.00002 -1.92084 D12 1.92068 0.00012 -0.00007 0.00007 -0.00001 1.92067 Item Value Threshold Converged? Maximum Force 0.000894 0.000015 NO RMS Force 0.000338 0.000010 NO Maximum Displacement 0.006221 0.000060 NO RMS Displacement 0.003221 0.000040 NO Predicted change in Energy=-2.263647D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.164418 -3.393871 0.000043 2 13 0 2.351499 -0.878050 0.000031 3 17 0 -0.062581 -0.969052 -0.000259 4 17 0 2.260535 -3.292041 0.000147 5 35 0 -0.931740 -4.161657 -2.072129 6 35 0 -0.931928 -4.161120 2.072346 7 17 0 3.079400 -0.150381 -1.917082 8 17 0 3.078913 -0.150198 1.917260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.557977 0.000000 3 Cl 2.426956 2.415795 0.000000 4 Cl 2.427091 2.415705 3.285293 0.000000 5 Br 2.339268 5.084839 3.903948 3.903996 0.000000 6 Br 2.339269 5.084676 3.903940 3.903988 4.144475 7 Cl 4.971715 2.175928 3.770475 3.770455 5.674823 8 Cl 4.971552 2.175929 3.770462 3.770443 6.934866 6 7 8 6 Br 0.000000 7 Cl 6.934862 0.000000 8 Cl 5.674362 3.834342 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.140163 -0.000007 -0.000054 2 13 0 2.417814 -0.000048 0.000042 3 17 0 0.646466 -0.000120 -1.642637 4 17 0 0.646530 -0.000120 1.642656 5 35 0 -2.225665 -2.072170 0.000009 6 35 0 -2.225383 2.072305 0.000009 7 17 0 3.447041 -1.917170 -0.000023 8 17 0 3.446858 1.917173 -0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4498061 0.2500860 0.1826487 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8572737363 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.17D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\isomer31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4729692966 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 3.7538 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000919738 -0.000927560 -0.000000242 2 13 -0.001079879 -0.001076785 -0.000000365 3 17 0.000991546 0.000979232 0.000000362 4 17 0.000971083 0.000988120 0.000000360 5 35 -0.000034538 -0.000034491 0.000011458 6 35 -0.000034605 -0.000034563 -0.000011515 7 17 0.000053026 0.000052982 -0.000011825 8 17 0.000053105 0.000053066 0.000011767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001079879 RMS 0.000574090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000865208 RMS 0.000311919 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 7 8 9 10 11 12 13 DE= -4.55D-06 DEPred=-2.26D-06 R= 2.01D+00 TightC=F SS= 1.41D+00 RLast= 7.60D-03 DXNew= 2.4000D+00 2.2800D-02 Trust test= 2.01D+00 RLast= 7.60D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.04975 0.06919 0.08882 0.10119 0.11384 Eigenvalues --- 0.12127 0.16764 0.17088 0.17188 0.17374 Eigenvalues --- 0.17374 0.17464 0.17464 0.20651 0.21294 Eigenvalues --- 1.81823 2.57999 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.72764452D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.33367 -1.98574 1.02214 -0.29033 -0.07974 Iteration 1 RMS(Cart)= 0.00144968 RMS(Int)= 0.00000462 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.58628 0.00087 0.00063 0.00057 0.00120 4.58748 R2 4.58654 0.00086 0.00063 0.00056 0.00119 4.58773 R3 4.42058 0.00001 -0.00001 0.00000 -0.00001 4.42057 R4 4.42058 0.00001 -0.00001 0.00000 -0.00001 4.42057 R5 4.56519 -0.00086 -0.00085 -0.00039 -0.00124 4.56395 R6 4.56502 -0.00086 -0.00085 -0.00038 -0.00124 4.56378 R7 4.11191 0.00005 0.00093 -0.00024 0.00069 4.11260 R8 4.11191 0.00005 0.00093 -0.00024 0.00069 4.11260 A1 1.48686 -0.00036 0.00068 -0.00015 0.00053 1.48738 A2 1.91939 0.00010 -0.00074 0.00001 -0.00074 1.91865 A3 1.91939 0.00010 -0.00074 0.00001 -0.00074 1.91865 A4 1.91935 0.00010 -0.00074 0.00001 -0.00074 1.91861 A5 1.91934 0.00010 -0.00074 0.00001 -0.00074 1.91861 A6 2.17664 -0.00011 0.00182 0.00005 0.00188 2.17852 A7 1.49545 0.00033 0.00129 0.00023 0.00152 1.49697 A8 1.92493 -0.00002 -0.00038 0.00007 -0.00032 1.92461 A9 1.92492 -0.00002 -0.00038 0.00007 -0.00032 1.92460 A10 1.92497 -0.00002 -0.00039 0.00007 -0.00032 1.92465 A11 1.92496 -0.00002 -0.00038 0.00007 -0.00032 1.92464 A12 2.15629 -0.00011 0.00049 -0.00031 0.00018 2.15647 A13 1.65045 0.00002 -0.00098 -0.00004 -0.00102 1.64943 A14 1.65043 0.00002 -0.00098 -0.00004 -0.00102 1.64941 D1 -0.00008 0.00000 0.00000 0.00000 0.00001 -0.00007 D2 -1.91152 0.00002 0.00059 0.00005 0.00064 -1.91089 D3 1.91136 -0.00002 -0.00059 -0.00004 -0.00062 1.91074 D4 0.00008 0.00000 0.00000 0.00000 -0.00001 0.00007 D5 1.91157 -0.00002 -0.00060 -0.00005 -0.00064 1.91093 D6 -1.91141 0.00002 0.00059 0.00004 0.00062 -1.91079 D7 0.00008 0.00000 0.00000 0.00000 -0.00001 0.00007 D8 1.92088 0.00010 0.00002 0.00016 0.00019 1.92107 D9 -1.92072 -0.00010 -0.00003 -0.00016 -0.00020 -1.92092 D10 -0.00008 0.00000 0.00000 0.00000 0.00001 -0.00007 D11 -1.92084 -0.00010 -0.00003 -0.00016 -0.00019 -1.92103 D12 1.92067 0.00010 0.00003 0.00017 0.00020 1.92088 Item Value Threshold Converged? Maximum Force 0.000865 0.000015 NO RMS Force 0.000312 0.000010 NO Maximum Displacement 0.002801 0.000060 NO RMS Displacement 0.001450 0.000040 NO Predicted change in Energy=-1.100761D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.164318 -3.393774 0.000044 2 13 0 2.350399 -0.879148 0.000031 3 17 0 -0.063094 -0.968294 -0.000250 4 17 0 2.261291 -3.292554 0.000157 5 35 0 -0.930258 -4.160175 -2.073149 6 35 0 -0.930461 -4.159653 2.073356 7 17 0 3.078296 -0.151486 -1.917499 8 17 0 3.077824 -0.151287 1.917666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.556283 0.000000 3 Cl 2.427592 2.415139 0.000000 4 Cl 2.427721 2.415050 3.287088 0.000000 5 Br 2.339265 5.081921 3.903458 3.903505 0.000000 6 Br 2.339266 5.081774 3.903452 3.903498 4.146504 7 Cl 4.970307 2.176292 3.769794 3.769775 5.671183 8 Cl 4.970160 2.176293 3.769784 3.769764 6.932713 6 7 8 6 Br 0.000000 7 Cl 6.932709 0.000000 8 Cl 5.670766 3.835165 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.140516 -0.000006 -0.000052 2 13 0 2.415767 -0.000044 0.000040 3 17 0 0.646147 -0.000109 -1.643535 4 17 0 0.646210 -0.000109 1.643553 5 35 0 -2.224059 -2.073191 0.000009 6 35 0 -2.223803 2.073314 0.000009 7 17 0 3.444989 -1.917581 -0.000022 8 17 0 3.444824 1.917584 -0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4494139 0.2503545 0.1827543 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8677090346 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.17D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\isomer31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4729728409 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 3.7538 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000881128 -0.000888568 -0.000000255 2 13 -0.000919613 -0.000916503 -0.000000349 3 17 0.000986322 0.000861193 0.000000347 4 17 0.000853421 0.000982879 0.000000325 5 35 -0.000051382 -0.000051337 0.000040654 6 35 -0.000051443 -0.000051412 -0.000040682 7 17 0.000031866 0.000031840 0.000070017 8 17 0.000031957 0.000031907 -0.000070057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000986322 RMS 0.000527898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000814352 RMS 0.000299580 Search for a local minimum. Step number 14 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -3.54D-06 DEPred=-1.10D-06 R= 3.22D+00 TightC=F SS= 1.41D+00 RLast= 4.41D-03 DXNew= 2.4000D+00 1.3222D-02 Trust test= 3.22D+00 RLast= 4.41D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.04478 0.06696 0.08882 0.08978 0.10120 Eigenvalues --- 0.12205 0.16605 0.16760 0.17088 0.17377 Eigenvalues --- 0.17377 0.17475 0.17475 0.20647 0.22536 Eigenvalues --- 0.71384 2.58047 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.12301495D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.46981 0.00000 -2.45753 1.68632 -0.69860 Iteration 1 RMS(Cart)= 0.00298714 RMS(Int)= 0.00000481 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.58748 0.00081 0.00209 0.00174 0.00383 4.59131 R2 4.58773 0.00081 0.00207 0.00172 0.00380 4.59152 R3 4.42057 0.00000 -0.00094 0.00082 -0.00012 4.42045 R4 4.42057 0.00000 -0.00094 0.00082 -0.00013 4.42045 R5 4.56395 -0.00080 -0.00284 -0.00114 -0.00398 4.55997 R6 4.56378 -0.00080 -0.00283 -0.00114 -0.00397 4.55982 R7 4.11260 -0.00004 0.00196 -0.00034 0.00163 4.11422 R8 4.11260 -0.00004 0.00196 -0.00034 0.00162 4.11422 A1 1.48738 -0.00046 0.00153 -0.00088 0.00064 1.48802 A2 1.91865 0.00014 -0.00149 -0.00002 -0.00152 1.91714 A3 1.91865 0.00014 -0.00149 -0.00002 -0.00152 1.91713 A4 1.91861 0.00014 -0.00149 -0.00002 -0.00151 1.91710 A5 1.91861 0.00014 -0.00149 -0.00002 -0.00151 1.91709 A6 2.17852 -0.00018 0.00357 0.00049 0.00406 2.18258 A7 1.49697 0.00019 0.00354 0.00027 0.00381 1.50079 A8 1.92461 0.00002 -0.00064 0.00016 -0.00049 1.92412 A9 1.92460 0.00002 -0.00064 0.00016 -0.00049 1.92412 A10 1.92465 0.00002 -0.00065 0.00016 -0.00049 1.92416 A11 1.92464 0.00002 -0.00065 0.00016 -0.00049 1.92415 A12 2.15647 -0.00014 0.00012 -0.00060 -0.00048 2.15598 A13 1.64943 0.00013 -0.00254 0.00031 -0.00223 1.64720 A14 1.64941 0.00013 -0.00254 0.00031 -0.00222 1.64718 D1 -0.00007 0.00000 0.00001 0.00001 0.00002 -0.00005 D2 -1.91089 0.00001 0.00113 0.00035 0.00147 -1.90942 D3 1.91074 -0.00001 -0.00110 -0.00033 -0.00142 1.90932 D4 0.00007 0.00000 -0.00001 -0.00001 -0.00002 0.00005 D5 1.91093 -0.00001 -0.00113 -0.00035 -0.00147 1.90946 D6 -1.91079 0.00001 0.00110 0.00033 0.00143 -1.90936 D7 0.00007 0.00000 -0.00001 -0.00001 -0.00002 0.00005 D8 1.92107 0.00009 0.00055 0.00027 0.00082 1.92189 D9 -1.92092 -0.00009 -0.00058 -0.00029 -0.00087 -1.92179 D10 -0.00007 0.00000 0.00001 0.00001 0.00002 -0.00005 D11 -1.92103 -0.00009 -0.00055 -0.00027 -0.00083 -1.92185 D12 1.92088 0.00009 0.00058 0.00029 0.00087 1.92175 Item Value Threshold Converged? Maximum Force 0.000814 0.000015 NO RMS Force 0.000300 0.000010 NO Maximum Displacement 0.005549 0.000060 NO RMS Displacement 0.002987 0.000040 NO Predicted change in Energy=-5.847834D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.164401 -3.393866 0.000047 2 13 0 2.347679 -0.881860 0.000033 3 17 0 -0.063873 -0.966330 -0.000221 4 17 0 2.263248 -3.293333 0.000186 5 35 0 -0.927321 -4.157239 -2.075301 6 35 0 -0.927572 -4.156763 2.075478 7 17 0 3.076172 -0.153613 -1.918025 8 17 0 3.075748 -0.153367 1.918159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.552565 0.000000 3 Cl 2.429617 2.413031 0.000000 4 Cl 2.429729 2.412950 3.290963 0.000000 5 Br 2.339199 5.075504 3.902999 3.903039 0.000000 6 Br 2.339200 5.075404 3.902994 3.903035 4.150779 7 Cl 4.967851 2.177152 3.768072 3.768052 5.664072 8 Cl 4.967751 2.177153 3.768065 3.768045 6.928440 6 7 8 6 Br 0.000000 7 Cl 6.928437 0.000000 8 Cl 5.663789 3.836184 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.141640 -0.000004 -0.000046 2 13 0 2.410925 -0.000030 0.000035 3 17 0 0.645985 -0.000074 -1.645475 4 17 0 0.646041 -0.000074 1.645488 5 35 0 -2.220899 -2.075347 0.000008 6 35 0 -2.220726 2.075431 0.000008 7 17 0 3.440989 -1.918091 -0.000019 8 17 0 3.440877 1.918092 -0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4486233 0.2508795 0.1829617 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8876379514 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.16D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\isomer31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4729802207 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000737119 -0.000743347 -0.000000210 2 13 -0.000476914 -0.000473777 -0.000000262 3 17 0.000900690 0.000536359 0.000000268 4 17 0.000529784 0.000897213 0.000000204 5 35 -0.000083969 -0.000083935 0.000098666 6 35 -0.000084003 -0.000084004 -0.000098662 7 17 -0.000024289 -0.000024267 0.000242425 8 17 -0.000024181 -0.000024244 -0.000242430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900690 RMS 0.000403112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000644426 RMS 0.000285925 Search for a local minimum. Step number 15 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -7.38D-06 DEPred=-5.85D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 2.4000D+00 3.4069D-02 Trust test= 1.26D+00 RLast= 1.14D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.04431 0.06288 0.07586 0.08882 0.10120 Eigenvalues --- 0.12259 0.16293 0.16749 0.17088 0.17378 Eigenvalues --- 0.17378 0.17506 0.17506 0.20639 0.23095 Eigenvalues --- 0.52881 2.58150 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.51133431D-06. DidBck=F Rises=F RFO-DIIS coefs: 6.00189 -9.26154 0.00000 4.32878 -0.06913 Iteration 1 RMS(Cart)= 0.00592218 RMS(Int)= 0.00001579 Iteration 2 RMS(Cart)= 0.00001153 RMS(Int)= 0.00001176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.59131 0.00064 0.01087 0.00039 0.01127 4.60258 R2 4.59152 0.00064 0.01078 0.00039 0.01118 4.60270 R3 4.42045 -0.00003 -0.00140 0.00031 -0.00109 4.41935 R4 4.42045 -0.00003 -0.00140 0.00031 -0.00109 4.41935 R5 4.55997 -0.00062 -0.01048 0.00011 -0.01038 4.54959 R6 4.55982 -0.00062 -0.01044 0.00011 -0.01034 4.54947 R7 4.11422 -0.00023 0.00011 -0.00050 -0.00038 4.11384 R8 4.11422 -0.00023 0.00011 -0.00050 -0.00038 4.11384 A1 1.48802 -0.00064 -0.00757 0.00014 -0.00740 1.48063 A2 1.91714 0.00022 0.00171 0.00019 0.00188 1.91902 A3 1.91713 0.00022 0.00171 0.00019 0.00188 1.91902 A4 1.91710 0.00022 0.00173 0.00019 0.00190 1.91900 A5 1.91709 0.00022 0.00172 0.00019 0.00190 1.91899 A6 2.18258 -0.00033 -0.00129 -0.00061 -0.00191 2.18067 A7 1.50079 -0.00013 0.00106 0.00026 0.00128 1.50206 A8 1.92412 0.00008 0.00262 -0.00022 0.00240 1.92652 A9 1.92412 0.00008 0.00263 -0.00022 0.00240 1.92652 A10 1.92416 0.00008 0.00261 -0.00022 0.00238 1.92654 A11 1.92415 0.00008 0.00261 -0.00022 0.00239 1.92654 A12 2.15598 -0.00017 -0.00814 0.00051 -0.00762 2.14836 A13 1.64720 0.00038 0.00325 -0.00020 0.00305 1.65025 A14 1.64718 0.00038 0.00326 -0.00020 0.00306 1.65025 D1 -0.00005 0.00000 0.00006 0.00000 0.00006 0.00001 D2 -1.90942 -0.00002 0.00086 -0.00026 0.00059 -1.90883 D3 1.90932 0.00002 -0.00073 0.00026 -0.00046 1.90886 D4 0.00005 0.00000 -0.00006 0.00000 -0.00006 -0.00001 D5 1.90946 0.00002 -0.00087 0.00026 -0.00060 1.90886 D6 -1.90936 -0.00002 0.00075 -0.00026 0.00048 -1.90888 D7 0.00005 0.00000 -0.00006 0.00000 -0.00006 -0.00002 D8 1.92189 0.00004 0.00325 -0.00015 0.00310 1.92500 D9 -1.92179 -0.00004 -0.00338 0.00015 -0.00323 -1.92502 D10 -0.00005 0.00000 0.00006 0.00000 0.00006 0.00002 D11 -1.92185 -0.00004 -0.00327 0.00015 -0.00312 -1.92497 D12 1.92175 0.00004 0.00339 -0.00015 0.00325 1.92500 Item Value Threshold Converged? Maximum Force 0.000644 0.000015 NO RMS Force 0.000286 0.000010 NO Maximum Displacement 0.010439 0.000060 NO RMS Displacement 0.005928 0.000040 NO Predicted change in Energy=-6.738143D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.168637 -3.398129 0.000053 2 13 0 2.347235 -0.882283 0.000037 3 17 0 -0.058880 -0.965023 -0.000141 4 17 0 2.264533 -3.288340 0.000266 5 35 0 -0.932722 -4.162639 -2.073796 6 35 0 -0.933096 -4.162287 2.073893 7 17 0 3.080773 -0.149021 -1.913953 8 17 0 3.080475 -0.148649 1.913998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.557962 0.000000 3 Cl 2.435580 2.407537 0.000000 4 Cl 2.435646 2.407477 3.285734 0.000000 5 Br 2.338621 5.081302 3.910037 3.910060 0.000000 6 Br 2.338621 5.081326 3.910034 3.910057 4.147688 7 Cl 4.977830 2.176949 3.766425 3.766405 5.678276 8 Cl 4.977855 2.176949 3.766423 3.766403 6.936884 6 7 8 6 Br 0.000000 7 Cl 6.936885 0.000000 8 Cl 5.678346 3.827951 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.146116 0.000000 -0.000028 2 13 0 2.411846 0.000006 0.000022 3 17 0 0.651975 0.000021 -1.642867 4 17 0 0.652013 0.000021 1.642866 5 35 0 -2.226982 -2.073855 0.000006 6 35 0 -2.227024 2.073834 0.000006 7 17 0 3.449043 -1.913977 -0.000010 8 17 0 3.449071 1.913974 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4497077 0.2498151 0.1824946 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8371717654 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.17D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\isomer31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000009 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4730012420 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 3.7538 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000041553 -0.000044523 0.000000263 2 13 0.000023238 0.000026249 0.000000236 3 17 0.000108067 0.000067928 -0.000000186 4 17 0.000064609 0.000104698 -0.000000193 5 35 -0.000028882 -0.000028904 0.000026070 6 35 -0.000028900 -0.000028932 -0.000026145 7 17 -0.000048308 -0.000048274 0.000012739 8 17 -0.000048271 -0.000048241 -0.000012784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108067 RMS 0.000045971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106970 RMS 0.000048733 Search for a local minimum. Step number 16 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 DE= -2.10D-05 DEPred=-6.74D-05 R= 3.12D-01 Trust test= 3.12D-01 RLast= 2.62D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.04903 0.05432 0.07914 0.08882 0.10120 Eigenvalues --- 0.12360 0.15194 0.16755 0.17088 0.17321 Eigenvalues --- 0.17321 0.17524 0.17524 0.18655 0.20646 Eigenvalues --- 0.23783 2.58010 2.84104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.87443124D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55701 -3.12338 5.12530 -0.70172 -1.85721 Iteration 1 RMS(Cart)= 0.00064642 RMS(Int)= 0.00000537 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60258 0.00008 0.00096 -0.00009 0.00087 4.60345 R2 4.60270 0.00007 0.00096 -0.00009 0.00086 4.60356 R3 4.41935 0.00000 0.00002 -0.00011 -0.00009 4.41926 R4 4.41935 0.00000 0.00002 -0.00011 -0.00009 4.41926 R5 4.54959 -0.00008 -0.00055 -0.00023 -0.00077 4.54881 R6 4.54947 -0.00008 -0.00055 -0.00023 -0.00077 4.54870 R7 4.11384 -0.00004 -0.00043 0.00014 -0.00029 4.11355 R8 4.11384 -0.00004 -0.00043 0.00014 -0.00029 4.11355 A1 1.48063 -0.00007 -0.00066 -0.00005 -0.00072 1.47990 A2 1.91902 0.00005 0.00026 0.00013 0.00039 1.91941 A3 1.91902 0.00005 0.00026 0.00013 0.00039 1.91941 A4 1.91900 0.00005 0.00026 0.00013 0.00039 1.91939 A5 1.91899 0.00005 0.00026 0.00013 0.00039 1.91939 A6 2.18067 -0.00010 -0.00044 -0.00034 -0.00078 2.17989 A7 1.50206 0.00000 -0.00009 0.00000 -0.00007 1.50199 A8 1.92652 -0.00004 0.00008 -0.00018 -0.00010 1.92642 A9 1.92652 -0.00004 0.00008 -0.00018 -0.00009 1.92642 A10 1.92654 -0.00004 0.00008 -0.00018 -0.00010 1.92645 A11 1.92654 -0.00004 0.00008 -0.00018 -0.00009 1.92645 A12 2.14836 0.00011 -0.00020 0.00052 0.00031 2.14868 A13 1.65025 0.00003 0.00037 0.00002 0.00040 1.65064 A14 1.65025 0.00003 0.00038 0.00002 0.00040 1.65064 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D2 -1.90883 -0.00003 -0.00005 -0.00012 -0.00017 -1.90900 D3 1.90886 0.00003 0.00006 0.00012 0.00018 1.90904 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D5 1.90886 0.00003 0.00005 0.00012 0.00017 1.90903 D6 -1.90888 -0.00003 -0.00006 -0.00012 -0.00018 -1.90906 D7 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D8 1.92500 -0.00004 0.00007 -0.00020 -0.00014 1.92486 D9 -1.92502 0.00004 -0.00008 0.00020 0.00013 -1.92490 D10 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D11 -1.92497 0.00004 -0.00007 0.00020 0.00014 -1.92484 D12 1.92500 -0.00004 0.00008 -0.00020 -0.00013 1.92487 Item Value Threshold Converged? Maximum Force 0.000107 0.000015 NO RMS Force 0.000049 0.000010 NO Maximum Displacement 0.001430 0.000060 NO RMS Displacement 0.000646 0.000040 NO Predicted change in Energy=-1.990972D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.168779 -3.398273 0.000054 2 13 0 2.347579 -0.881938 0.000037 3 17 0 -0.058124 -0.964748 -0.000136 4 17 0 2.264806 -3.287584 0.000271 5 35 0 -0.933415 -4.163332 -2.073333 6 35 0 -0.933798 -4.162990 2.073425 7 17 0 3.080849 -0.148944 -1.913984 8 17 0 3.080561 -0.148562 1.914023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.558651 0.000000 3 Cl 2.436040 2.407127 0.000000 4 Cl 2.436101 2.407070 3.285053 0.000000 5 Br 2.338571 5.082453 3.910910 3.910931 0.000000 6 Br 2.338571 5.082487 3.910909 3.910930 4.146758 7 Cl 4.978129 2.176797 3.765834 3.765815 5.679350 8 Cl 4.978163 2.176797 3.765834 3.765815 6.937534 6 7 8 6 Br 0.000000 7 Cl 6.937535 0.000000 8 Cl 5.679447 3.828007 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.146094 0.000001 -0.000027 2 13 0 2.412557 0.000009 0.000022 3 17 0 0.652928 0.000027 -1.642527 4 17 0 0.652964 0.000027 1.642525 5 35 0 -2.227737 -2.073393 0.000006 6 35 0 -2.227795 2.073365 0.000006 7 17 0 3.449376 -1.914005 -0.000010 8 17 0 3.449415 1.914002 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4498580 0.2497166 0.1824565 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8352999217 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.17D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\isomer31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4730016489 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 3.7538 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000014493 0.000011769 0.000000153 2 13 0.000014683 0.000017663 0.000000188 3 17 0.000026560 0.000034592 -0.000000162 4 17 0.000031603 0.000023314 -0.000000160 5 35 -0.000017871 -0.000017876 0.000010410 6 35 -0.000017893 -0.000017903 -0.000010402 7 17 -0.000025791 -0.000025787 -0.000022060 8 17 -0.000025785 -0.000025773 0.000022032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034592 RMS 0.000019841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084796 RMS 0.000027276 Search for a local minimum. Step number 17 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 DE= -4.07D-07 DEPred=-1.99D-07 R= 2.04D+00 Trust test= 2.04D+00 RLast= 2.29D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.04443 0.05995 0.06679 0.08724 0.08882 Eigenvalues --- 0.10120 0.12349 0.15326 0.16757 0.17088 Eigenvalues --- 0.17316 0.17316 0.17524 0.17524 0.19428 Eigenvalues --- 0.20648 2.57991 2.84102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-8.15776202D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.89326 -2.19106 1.85435 -4.98486 3.42831 Iteration 1 RMS(Cart)= 0.00080818 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60345 0.00003 0.00013 0.00011 0.00024 4.60368 R2 4.60356 0.00002 0.00013 0.00011 0.00023 4.60379 R3 4.41926 0.00000 -0.00003 0.00008 0.00005 4.41931 R4 4.41926 0.00000 -0.00003 0.00008 0.00005 4.41931 R5 4.54881 -0.00003 -0.00032 0.00012 -0.00020 4.54861 R6 4.54870 -0.00003 -0.00031 0.00012 -0.00020 4.54850 R7 4.11355 0.00000 -0.00026 0.00018 -0.00008 4.11347 R8 4.11355 0.00000 -0.00026 0.00018 -0.00008 4.11347 A1 1.47990 0.00000 0.00003 -0.00002 0.00001 1.47991 A2 1.91941 0.00002 0.00035 0.00005 0.00040 1.91980 A3 1.91941 0.00002 0.00035 0.00005 0.00040 1.91981 A4 1.91939 0.00002 0.00035 0.00005 0.00040 1.91978 A5 1.91939 0.00002 0.00035 0.00005 0.00040 1.91978 A6 2.17989 -0.00006 -0.00102 -0.00013 -0.00115 2.17874 A7 1.50199 0.00002 0.00022 -0.00003 0.00019 1.50218 A8 1.92642 -0.00003 -0.00056 -0.00001 -0.00056 1.92586 A9 1.92642 -0.00003 -0.00055 -0.00001 -0.00056 1.92586 A10 1.92645 -0.00003 -0.00056 -0.00001 -0.00056 1.92588 A11 1.92645 -0.00003 -0.00055 -0.00001 -0.00056 1.92589 A12 2.14868 0.00008 0.00151 0.00004 0.00155 2.15022 A13 1.65064 -0.00001 -0.00012 0.00002 -0.00010 1.65055 A14 1.65064 -0.00001 -0.00012 0.00002 -0.00010 1.65054 D1 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D2 -1.90900 -0.00002 -0.00039 -0.00005 -0.00044 -1.90944 D3 1.90904 0.00002 0.00039 0.00005 0.00044 1.90948 D4 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D5 1.90903 0.00002 0.00039 0.00005 0.00044 1.90947 D6 -1.90906 -0.00002 -0.00039 -0.00005 -0.00044 -1.90950 D7 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D8 1.92486 -0.00003 -0.00055 -0.00002 -0.00057 1.92429 D9 -1.92490 0.00003 0.00055 0.00002 0.00057 -1.92433 D10 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D11 -1.92484 0.00003 0.00055 0.00002 0.00057 -1.92427 D12 1.92487 -0.00003 -0.00055 -0.00002 -0.00057 1.92430 Item Value Threshold Converged? Maximum Force 0.000085 0.000015 NO RMS Force 0.000027 0.000010 NO Maximum Displacement 0.001440 0.000060 NO RMS Displacement 0.000808 0.000040 NO Predicted change in Energy=-3.712755D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.168276 -3.397770 0.000055 2 13 0 2.347976 -0.881541 0.000038 3 17 0 -0.057627 -0.964120 -0.000137 4 17 0 2.265431 -3.287089 0.000270 5 35 0 -0.933760 -4.163678 -2.072737 6 35 0 -0.934146 -4.163338 2.072829 7 17 0 3.080184 -0.149609 -1.914746 8 17 0 3.079898 -0.149225 1.914785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.558502 0.000000 3 Cl 2.436165 2.407019 0.000000 4 Cl 2.436223 2.406965 3.285238 0.000000 5 Br 2.338599 5.083169 3.911579 3.911597 0.000000 6 Br 2.338598 5.083206 3.911582 3.911600 4.145565 7 Cl 4.976897 2.176753 3.764971 3.764955 5.678860 8 Cl 4.976934 2.176752 3.764975 3.764959 6.937262 6 7 8 6 Br 0.000000 7 Cl 6.937263 0.000000 8 Cl 5.678964 3.829531 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.145245 0.000002 -0.000027 2 13 0 2.413257 0.000011 0.000022 3 17 0 0.653863 0.000026 -1.642620 4 17 0 0.653894 0.000026 1.642618 5 35 0 -2.228086 -2.072798 0.000006 6 35 0 -2.228150 2.072768 0.000006 7 17 0 3.448575 -1.914766 -0.000009 8 17 0 3.448615 1.914765 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4499240 0.2497159 0.1824698 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8373627744 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.17D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\isomer31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4730018812 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 3.7538 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000005910 0.000003286 0.000000068 2 13 -0.000004078 -0.000001171 0.000000029 3 17 0.000002589 0.000000286 -0.000000053 4 17 -0.000002466 -0.000000433 -0.000000053 5 35 -0.000001321 -0.000001293 0.000000285 6 35 -0.000001279 -0.000001251 -0.000000300 7 17 0.000000337 0.000000301 -0.000006963 8 17 0.000000308 0.000000274 0.000006988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006988 RMS 0.000002748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006342 RMS 0.000002434 Search for a local minimum. Step number 18 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.32D-07 DEPred=-3.71D-08 R= 6.26D+00 Trust test= 6.26D+00 RLast= 2.82D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.03875 0.05433 0.06262 0.07203 0.08882 Eigenvalues --- 0.10120 0.12309 0.13415 0.16757 0.17088 Eigenvalues --- 0.17317 0.17317 0.17523 0.17523 0.17858 Eigenvalues --- 0.20648 2.57996 2.84099 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.12406 -0.23899 0.12214 -0.01440 0.00719 Iteration 1 RMS(Cart)= 0.00005955 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60368 0.00000 -0.00002 -0.00003 -0.00004 4.60364 R2 4.60379 0.00000 -0.00002 -0.00003 -0.00004 4.60375 R3 4.41931 0.00000 0.00001 0.00000 0.00001 4.41932 R4 4.41931 0.00000 0.00001 0.00000 0.00001 4.41932 R5 4.54861 0.00000 0.00002 -0.00003 -0.00001 4.54860 R6 4.54850 0.00000 0.00002 -0.00003 -0.00001 4.54850 R7 4.11347 0.00001 0.00001 0.00002 0.00003 4.11350 R8 4.11347 0.00001 0.00001 0.00002 0.00003 4.11350 A1 1.47991 0.00000 0.00003 -0.00001 0.00002 1.47993 A2 1.91980 0.00000 0.00003 0.00000 0.00003 1.91983 A3 1.91981 0.00000 0.00003 0.00000 0.00003 1.91984 A4 1.91978 0.00000 0.00003 0.00000 0.00003 1.91981 A5 1.91978 0.00000 0.00003 0.00000 0.00003 1.91981 A6 2.17874 0.00000 -0.00010 0.00001 -0.00009 2.17865 A7 1.50218 0.00000 0.00001 -0.00001 0.00000 1.50218 A8 1.92586 0.00000 -0.00004 0.00000 -0.00004 1.92582 A9 1.92586 0.00000 -0.00004 0.00000 -0.00004 1.92582 A10 1.92588 0.00000 -0.00004 0.00000 -0.00004 1.92584 A11 1.92589 0.00000 -0.00004 0.00000 -0.00004 1.92585 A12 2.15022 0.00001 0.00010 0.00001 0.00011 2.15034 A13 1.65055 0.00000 -0.00002 0.00001 -0.00001 1.65054 A14 1.65054 0.00000 -0.00002 0.00001 -0.00001 1.65054 D1 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D2 -1.90944 0.00000 -0.00004 0.00000 -0.00004 -1.90948 D3 1.90948 0.00000 0.00004 0.00000 0.00004 1.90952 D4 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D5 1.90947 0.00000 0.00004 0.00000 0.00004 1.90950 D6 -1.90950 0.00000 -0.00004 0.00000 -0.00004 -1.90954 D7 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D8 1.92429 0.00000 -0.00004 0.00000 -0.00004 1.92425 D9 -1.92433 0.00000 0.00004 0.00001 0.00004 -1.92428 D10 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D11 -1.92427 0.00000 0.00004 0.00000 0.00004 -1.92423 D12 1.92430 0.00000 -0.00004 -0.00001 -0.00004 1.92426 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000140 0.000060 NO RMS Displacement 0.000060 0.000040 NO Predicted change in Energy=-1.297322D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.168227 -3.397722 0.000055 2 13 0 2.348000 -0.881516 0.000038 3 17 0 -0.057597 -0.964092 -0.000138 4 17 0 2.265459 -3.287060 0.000269 5 35 0 -0.933780 -4.163698 -2.072691 6 35 0 -0.934165 -4.163357 2.072784 7 17 0 3.080139 -0.149654 -1.914819 8 17 0 3.079851 -0.149272 1.914859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.558468 0.000000 3 Cl 2.436143 2.407014 0.000000 4 Cl 2.436200 2.406960 3.285235 0.000000 5 Br 2.338604 5.083208 3.911604 3.911622 0.000000 6 Br 2.338603 5.083243 3.911607 3.911624 4.145476 7 Cl 4.976803 2.176770 3.764931 3.764915 5.678822 8 Cl 4.976838 2.176770 3.764934 3.764918 6.937248 6 7 8 6 Br 0.000000 7 Cl 6.937249 0.000000 8 Cl 5.678921 3.829678 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.145167 0.000002 -0.000026 2 13 0 2.413301 0.000011 0.000022 3 17 0 0.653911 0.000025 -1.642618 4 17 0 0.653943 0.000025 1.642617 5 35 0 -2.228106 -2.072752 0.000006 6 35 0 -2.228167 2.072723 0.000006 7 17 0 3.448519 -1.914839 -0.000009 8 17 0 3.448559 1.914839 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4499280 0.2497170 0.1824710 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8375175100 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.17D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\isomer31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4730018826 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 3.7538 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000001308 -0.000001294 0.000000010 2 13 -0.000001657 0.000001204 0.000000022 3 17 0.000001209 0.000001518 -0.000000050 4 17 -0.000001219 -0.000001777 -0.000000050 5 35 -0.000000051 -0.000000026 -0.000000113 6 35 -0.000000033 -0.000000007 0.000000155 7 17 0.000000235 0.000000205 -0.000000621 8 17 0.000000208 0.000000177 0.000000647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001777 RMS 0.000000842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001662 RMS 0.000000513 Search for a local minimum. Step number 19 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.37D-09 DEPred=-1.30D-09 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.23D-04 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.04072 0.04988 0.06113 0.07167 0.08882 Eigenvalues --- 0.10120 0.12128 0.12761 0.16532 0.16757 Eigenvalues --- 0.17088 0.17318 0.17318 0.17523 0.17524 Eigenvalues --- 0.20648 2.57996 2.83821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.02531 -0.02237 -0.01117 0.00876 -0.00053 Iteration 1 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60364 0.00000 0.00000 0.00000 0.00000 4.60364 R2 4.60375 0.00000 0.00000 0.00000 0.00000 4.60375 R3 4.41932 0.00000 0.00000 0.00000 0.00000 4.41932 R4 4.41932 0.00000 0.00000 0.00000 0.00000 4.41932 R5 4.54860 0.00000 0.00000 0.00000 0.00000 4.54860 R6 4.54850 0.00000 0.00000 0.00000 0.00000 4.54850 R7 4.11350 0.00000 0.00000 0.00000 0.00000 4.11350 R8 4.11350 0.00000 0.00000 0.00000 0.00000 4.11350 A1 1.47993 0.00000 0.00000 0.00000 0.00000 1.47993 A2 1.91983 0.00000 0.00000 0.00000 0.00000 1.91983 A3 1.91984 0.00000 0.00000 0.00000 0.00000 1.91983 A4 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A5 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A6 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A7 1.50218 0.00000 0.00000 0.00000 0.00000 1.50218 A8 1.92582 0.00000 0.00000 0.00000 0.00000 1.92582 A9 1.92582 0.00000 0.00000 0.00000 0.00000 1.92582 A10 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A11 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 A12 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A13 1.65054 0.00000 0.00000 0.00000 0.00000 1.65054 A14 1.65054 0.00000 0.00000 0.00000 0.00000 1.65053 D1 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D2 -1.90948 0.00000 0.00000 0.00000 0.00000 -1.90948 D3 1.90952 0.00000 0.00000 0.00000 0.00000 1.90952 D4 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D5 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 D6 -1.90954 0.00000 0.00000 0.00000 0.00000 -1.90954 D7 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D8 1.92425 0.00000 0.00000 0.00000 0.00000 1.92425 D9 -1.92428 0.00000 0.00000 0.00000 0.00000 -1.92428 D10 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D11 -1.92423 0.00000 0.00000 0.00000 0.00000 -1.92423 D12 1.92426 0.00000 0.00000 0.00000 0.00000 1.92426 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000006 0.000060 YES RMS Displacement 0.000002 0.000040 YES Predicted change in Energy=-5.876359D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4361 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4362 -DE/DX = 0.0 ! ! R3 R(1,5) 2.3386 -DE/DX = 0.0 ! ! R4 R(1,6) 2.3386 -DE/DX = 0.0 ! ! R5 R(2,3) 2.407 -DE/DX = 0.0 ! ! R6 R(2,4) 2.407 -DE/DX = 0.0 ! ! R7 R(2,7) 2.1768 -DE/DX = 0.0 ! ! R8 R(2,8) 2.1768 -DE/DX = 0.0 ! ! A1 A(3,1,4) 84.7937 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.9984 -DE/DX = 0.0 ! ! A3 A(3,1,6) 109.9985 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.9971 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.9972 -DE/DX = 0.0 ! ! A6 A(5,1,6) 124.8274 -DE/DX = 0.0 ! ! A7 A(3,2,4) 86.0688 -DE/DX = 0.0 ! ! A8 A(3,2,7) 110.3414 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.3416 -DE/DX = 0.0 ! ! A10 A(4,2,7) 110.3427 -DE/DX = 0.0 ! ! A11 A(4,2,8) 110.3429 -DE/DX = 0.0 ! ! A12 A(7,2,8) 123.2051 -DE/DX = 0.0 ! ! A13 A(1,3,2) 94.5688 -DE/DX = 0.0 ! ! A14 A(1,4,2) 94.5687 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0009 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -109.4052 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) 109.4072 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) -0.0009 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) 109.4065 -DE/DX = 0.0 ! ! D6 D(6,1,4,2) -109.4085 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -0.0009 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) 110.2513 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -110.2533 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0009 -DE/DX = 0.0 ! ! D11 D(7,2,4,1) -110.25 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) 110.252 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.168227 -3.397722 0.000055 2 13 0 2.348000 -0.881516 0.000038 3 17 0 -0.057597 -0.964092 -0.000138 4 17 0 2.265459 -3.287060 0.000269 5 35 0 -0.933780 -4.163698 -2.072691 6 35 0 -0.934165 -4.163357 2.072784 7 17 0 3.080139 -0.149654 -1.914819 8 17 0 3.079851 -0.149272 1.914859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.558468 0.000000 3 Cl 2.436143 2.407014 0.000000 4 Cl 2.436200 2.406960 3.285235 0.000000 5 Br 2.338604 5.083208 3.911604 3.911622 0.000000 6 Br 2.338603 5.083243 3.911607 3.911624 4.145476 7 Cl 4.976803 2.176770 3.764931 3.764915 5.678822 8 Cl 4.976838 2.176770 3.764934 3.764918 6.937248 6 7 8 6 Br 0.000000 7 Cl 6.937249 0.000000 8 Cl 5.678921 3.829678 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.145167 0.000002 -0.000026 2 13 0 2.413301 0.000011 0.000022 3 17 0 0.653911 0.000025 -1.642618 4 17 0 0.653943 0.000025 1.642617 5 35 0 -2.228106 -2.072752 0.000006 6 35 0 -2.228167 2.072723 0.000006 7 17 0 3.448519 -1.914839 -0.000009 8 17 0 3.448559 1.914839 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4499280 0.2497170 0.1824710 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.90663 -0.88174 -0.84746 -0.83865 -0.80219 Alpha occ. eigenvalues -- -0.79385 -0.52167 -0.49898 -0.46339 -0.43800 Alpha occ. eigenvalues -- -0.43500 -0.41620 -0.40578 -0.40313 -0.39937 Alpha occ. eigenvalues -- -0.38148 -0.36554 -0.36368 -0.35391 -0.35082 Alpha occ. eigenvalues -- -0.34220 -0.34113 -0.33160 -0.32833 Alpha virt. eigenvalues -- -0.12148 -0.09581 -0.07091 -0.01750 -0.01161 Alpha virt. eigenvalues -- -0.00074 0.01412 0.02878 0.14407 0.14939 Alpha virt. eigenvalues -- 0.15757 0.16290 0.18920 0.19819 0.46518 Alpha virt. eigenvalues -- 0.47096 0.49334 0.53602 0.55645 0.56604 Alpha virt. eigenvalues -- 0.60126 0.60186 0.68907 0.69440 0.69566 Alpha virt. eigenvalues -- 0.70694 0.70771 0.75047 0.76359 0.76687 Alpha virt. eigenvalues -- 0.78062 0.82250 3.53893 6.15149 6.74659 Alpha virt. eigenvalues -- 7.48590 7.68911 9.91905 18.79108 18.96035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 1.310560 -0.067945 0.112325 0.112316 0.349988 0.349988 2 Al -0.067945 1.219648 0.130983 0.130993 -0.003510 -0.003510 3 Cl 0.112325 0.130983 7.206005 -0.043791 -0.015093 -0.015093 4 Cl 0.112316 0.130993 -0.043791 7.206003 -0.015092 -0.015092 5 Br 0.349988 -0.003510 -0.015093 -0.015092 6.937845 -0.016075 6 Br 0.349988 -0.003510 -0.015093 -0.015092 -0.016075 6.937844 7 Cl -0.002955 0.316194 -0.013008 -0.013009 0.000005 0.000000 8 Cl -0.002955 0.316194 -0.013008 -0.013008 0.000000 0.000005 7 8 1 Al -0.002955 -0.002955 2 Al 0.316194 0.316194 3 Cl -0.013008 -0.013008 4 Cl -0.013009 -0.013008 5 Br 0.000005 0.000000 6 Br 0.000000 0.000005 7 Cl 7.037247 -0.012043 8 Cl -0.012043 7.037246 Mulliken charges: 1 1 Al 0.838678 2 Al 0.960953 3 Cl -0.349319 4 Cl -0.349319 5 Br -0.238066 6 Br -0.238066 7 Cl -0.312430 8 Cl -0.312430 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.838678 2 Al 0.960953 3 Cl -0.349319 4 Cl -0.349319 5 Br -0.238066 6 Br -0.238066 7 Cl -0.312430 8 Cl -0.312430 Electronic spatial extent (au): = 1723.0992 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8934 Y= 0.0000 Z= 0.0000 Tot= 0.8934 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.8956 YY= -115.7706 ZZ= -104.9390 XY= 0.0000 XZ= 0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0272 YY= -3.9022 ZZ= 6.9294 XY= 0.0000 XZ= 0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -165.6186 YYY= -0.0007 ZZZ= 0.0003 XYY= -62.2460 XXY= -0.0008 XXZ= 0.0008 XZZ= -45.1091 YZZ= -0.0004 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3562.3976 YYYY= -1494.3820 ZZZZ= -554.7197 XXXY= -0.0039 XXXZ= 0.0027 YYYX= -0.0022 YYYZ= 0.0000 ZZZX= -0.0005 ZZZY= 0.0000 XXYY= -906.2584 XXZZ= -627.8071 YYZZ= -340.1146 XXYZ= 0.0000 YYXZ= -0.0005 ZZXY= -0.0007 N-N= 1.398375175100D+02 E-N=-4.584245462424D+02 KE= 3.285417042999D+01 1|1| IMPERIAL COLLEGE-CHWS-111|FOpt|RB3LYP|LANL2DZ|Al2Br2Cl4|QL811|04- Mar-2014|0||# opt=tight b3lyp/lanl2dz geom=connectivity int=ultrafine| |isomer 3 optimisation||0,1|Al,-0.1682271571,-3.3977219072,0.000054746 |Al,2.3479999858,-0.8815158706,0.0000382401|Cl,-0.0575974721,-0.964092 3008,-0.0001376967|Cl,2.2654585982,-3.2870604859,0.0002687473|Br,-0.93 37802608,-4.1636975379,-2.0726913992|Br,-0.9341647704,-4.1633567348,2. 0727842264|Cl,3.0801389063,-0.1496541513,-1.9148191145|Cl,3.0798514302 ,-0.1492715715,1.9148588506||Version=EM64W-G09RevD.01|State=1-A|HF=-90 .4730019|RMSD=2.218e-009|RMSF=8.420e-007|Dipole=-0.2485295,-0.2485381, 0.0000132|Quadrupole=1.4509932,1.4501999,-2.9011931,-3.7012579,0.00070 47,-0.0007043|PG=C01 [X(Al2Br2Cl4)]||@ ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Job cpu time: 0 days 0 hours 3 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 04 14:34:35 2014.