Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1752. 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\qloisomer4.ch k 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 4 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -1.21316 1.95302 -0.00027 Cl 0.33013 0.40984 0. Al -1.21311 0.40984 0. Al 0.33007 1.95303 0. Br -2.13744 -0.51417 2.00098 Br 1.25405 2.87739 2.00098 Cl 1.19671 2.81937 -1.87509 Cl -2.07943 -0.45683 -1.87509 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(2,3) 1.5432 estimate D2E/DX2 ! ! R4 R(2,4) 1.5432 estimate D2E/DX2 ! ! R5 R(3,5) 2.39 estimate D2E/DX2 ! ! R6 R(3,8) 2.24 estimate D2E/DX2 ! ! R7 R(4,6) 2.39 estimate D2E/DX2 ! ! R8 R(4,7) 2.24 estimate D2E/DX2 ! ! A1 A(3,1,4) 89.9985 estimate D2E/DX2 ! ! A2 A(3,2,4) 89.9977 estimate D2E/DX2 ! ! A3 A(1,3,2) 90.0016 estimate D2E/DX2 ! ! A4 A(1,3,5) 112.7523 estimate D2E/DX2 ! ! A5 A(1,3,8) 112.7523 estimate D2E/DX2 ! ! A6 A(2,3,5) 112.7523 estimate D2E/DX2 ! ! A7 A(2,3,8) 112.7523 estimate D2E/DX2 ! ! A8 A(5,3,8) 113.6836 estimate D2E/DX2 ! ! A9 A(1,4,2) 90.0022 estimate D2E/DX2 ! ! A10 A(1,4,6) 112.7523 estimate D2E/DX2 ! ! A11 A(1,4,7) 112.7523 estimate D2E/DX2 ! ! A12 A(2,4,6) 112.7523 estimate D2E/DX2 ! ! A13 A(2,4,7) 112.7523 estimate D2E/DX2 ! ! A14 A(6,4,7) 113.6834 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -0.01 estimate D2E/DX2 ! ! D2 D(4,1,3,5) 114.7863 estimate D2E/DX2 ! ! D3 D(4,1,3,8) -114.8064 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.01 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -114.7865 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 114.8066 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.01 estimate D2E/DX2 ! ! D8 D(4,2,3,5) -114.7863 estimate D2E/DX2 ! ! D9 D(4,2,3,8) 114.8064 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -0.01 estimate D2E/DX2 ! ! D11 D(3,2,4,6) 114.7865 estimate D2E/DX2 ! ! D12 D(3,2,4,7) -114.8066 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.213158 1.953023 -0.000270 2 17 0 0.330132 0.409836 0.000000 3 13 0 -1.213115 0.409836 0.000000 4 13 0 0.330071 1.953026 0.000000 5 35 0 -2.137444 -0.514169 2.000982 6 35 0 1.254046 2.877389 2.000981 7 17 0 1.196712 2.819375 -1.875093 8 17 0 -2.079432 -0.456833 -1.875094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.182469 0.000000 3 Al 1.543187 1.543247 0.000000 4 Al 1.543229 1.543190 2.182397 0.000000 5 Br 3.308527 3.308572 2.390000 4.022389 0.000000 6 Br 3.308557 3.308528 4.022390 2.390000 4.796339 7 Cl 3.173799 3.173769 3.889616 2.240000 6.103529 8 Cl 3.173768 3.173814 2.240000 3.889615 3.876935 6 7 8 6 Br 0.000000 7 Cl 3.876932 0.000000 8 Cl 6.103529 4.633212 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000024 0.465445 -1.091226 2 17 0 -0.000032 0.465446 1.091243 3 13 0 1.091200 0.465311 -0.000006 4 13 0 -1.091197 0.465310 0.000008 5 35 0 2.398171 -1.535671 0.000003 6 35 0 -2.398168 -1.535671 -0.000007 7 17 0 -2.316606 2.340403 -0.000009 8 17 0 2.316606 2.340406 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5848180 0.3532584 0.2374652 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 170.2323429969 Hartrees. Warning! Cl atom 1 may be hypervalent but has no d functions. Warning! Cl atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1145. 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) = -88.9980022137 A.U. after 12 cycles NFock= 12 Conv=0.66D-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 -- -1.34013 -1.11925 -0.84338 -0.83552 -0.79548 Alpha occ. eigenvalues -- -0.79238 -0.73307 -0.68953 -0.67690 -0.65916 Alpha occ. eigenvalues -- -0.56641 -0.50377 -0.44008 -0.41548 -0.40220 Alpha occ. eigenvalues -- -0.37161 -0.35749 -0.35498 -0.34969 -0.34726 Alpha occ. eigenvalues -- -0.32655 -0.32635 -0.32584 -0.32076 Alpha virt. eigenvalues -- -0.06186 -0.01544 -0.00812 0.00126 0.02467 Alpha virt. eigenvalues -- 0.05134 0.05494 0.09267 0.09616 0.13470 Alpha virt. eigenvalues -- 0.14544 0.16770 0.28963 0.29950 0.44657 Alpha virt. eigenvalues -- 0.48127 0.49875 0.51704 0.55166 0.55919 Alpha virt. eigenvalues -- 0.55969 0.58762 0.65409 0.67169 0.69844 Alpha virt. eigenvalues -- 0.71441 0.74678 0.77734 0.78117 0.78859 Alpha virt. eigenvalues -- 0.82077 0.85195 7.29582 7.55777 9.03036 Alpha virt. eigenvalues -- 9.19980 10.47652 13.64297 19.17550 19.42678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 7.671952 -0.659293 0.032613 0.032602 -0.056201 -0.056197 2 Cl -0.659293 7.671958 0.032608 0.032605 -0.056196 -0.056201 3 Al 0.032613 0.032608 2.870388 -1.123966 0.495762 -0.050669 4 Al 0.032602 0.032605 -1.123966 2.870403 -0.050669 0.495763 5 Br -0.056201 -0.056196 0.495762 -0.050669 6.893091 -0.000130 6 Br -0.056197 -0.056201 -0.050669 0.495763 -0.000130 6.893092 7 Cl -0.051103 -0.051107 -0.045333 0.450730 -0.000039 -0.018096 8 Cl -0.051107 -0.051102 0.450729 -0.045333 -0.018096 -0.000039 7 8 1 Cl -0.051103 -0.051107 2 Cl -0.051107 -0.051102 3 Al -0.045333 0.450729 4 Al 0.450730 -0.045333 5 Br -0.000039 -0.018096 6 Br -0.018096 -0.000039 7 Cl 6.981980 0.000042 8 Cl 0.000042 6.981979 Mulliken charges: 1 1 Cl 0.136734 2 Cl 0.136728 3 Al 0.337868 4 Al 0.337865 5 Br -0.207523 6 Br -0.207523 7 Cl -0.267074 8 Cl -0.267074 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.136734 2 Cl 0.136728 3 Al 0.337868 4 Al 0.337865 5 Br -0.207523 6 Br -0.207523 7 Cl -0.267074 8 Cl -0.267074 Electronic spatial extent (au): = 1298.4119 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.5674 Z= 0.0000 Tot= 0.5674 Quadrupole moment (field-independent basis, Debye-Ang): XX= -122.6485 YY= -115.7534 ZZ= -98.2725 XY= 0.0000 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4237 YY= -3.5286 ZZ= 13.9523 XY= 0.0000 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= -115.5740 ZZZ= -0.0003 XYY= 0.0002 XXY= -47.1353 XXZ= 0.0001 XZZ= 0.0001 YZZ= -28.0282 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2340.8847 YYYY= -1503.1011 ZZZZ= -299.0986 XXXY= -0.0001 XXXZ= -0.0008 YYYX= -0.0001 YYYZ= 0.0003 ZZZX= 0.0004 ZZZY= 0.0001 XXYY= -682.0308 XXZZ= -410.2648 YYZZ= -292.7915 XXYZ= 0.0002 YYXZ= -0.0003 ZZXY= 0.0000 N-N= 1.702323429969D+02 E-N=-5.152674886854D+02 KE= 3.564564712500D+01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1145. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.846848487 0.846943058 -0.003099085 2 17 0.846806881 -0.846937179 -0.002802692 3 13 -0.770991523 -0.771182434 -0.001377649 4 13 0.771033255 0.771175729 -0.001377670 5 35 -0.000624557 -0.000626658 -0.005608731 6 35 0.000625856 0.000625729 -0.005608460 7 17 -0.002279141 -0.002276595 0.009937024 8 17 0.002277716 0.002278351 0.009937263 ------------------------------------------------------------------- Cartesian Forces: Max 0.846943058 RMS 0.467596154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.808238593 RMS 0.277801365 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=-7.41021172D-01 EMin= 8.88201641D-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)= 0.04563553 RMS(Int)= 0.00057777 Iteration 2 RMS(Cart)= 0.00084028 RMS(Int)= 0.00003183 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00003182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91620 0.80824 0.00000 0.14618 0.14618 3.06238 R2 2.91628 0.80811 0.00000 0.14619 0.14619 3.06247 R3 2.91631 0.80807 0.00000 0.14619 0.14619 3.06251 R4 2.91621 0.80823 0.00000 0.14618 0.14618 3.06238 R5 4.51645 -0.00421 0.00000 -0.00329 -0.00329 4.51316 R6 4.23299 -0.01008 0.00000 -0.00716 -0.00716 4.22582 R7 4.51645 -0.00421 0.00000 -0.00329 -0.00329 4.51316 R8 4.23299 -0.01008 0.00000 -0.00716 -0.00716 4.22582 A1 1.57077 -0.04853 0.00000 -0.03210 -0.03209 1.53868 A2 1.57076 -0.04851 0.00000 -0.03210 -0.03209 1.53867 A3 1.57082 0.04853 0.00000 0.03210 0.03209 1.60291 A4 1.96790 -0.00691 0.00000 -0.00424 -0.00430 1.96360 A5 1.96790 -0.00975 0.00000 -0.00620 -0.00623 1.96167 A6 1.96790 -0.00691 0.00000 -0.00424 -0.00430 1.96360 A7 1.96790 -0.00975 0.00000 -0.00620 -0.00623 1.96167 A8 1.98415 -0.00575 0.00000 -0.00471 -0.00479 1.97936 A9 1.57083 0.04851 0.00000 0.03210 0.03209 1.60292 A10 1.96790 -0.00691 0.00000 -0.00424 -0.00430 1.96360 A11 1.96790 -0.00975 0.00000 -0.00620 -0.00623 1.96166 A12 1.96790 -0.00691 0.00000 -0.00424 -0.00430 1.96360 A13 1.96790 -0.00974 0.00000 -0.00620 -0.00623 1.96167 A14 1.98415 -0.00575 0.00000 -0.00471 -0.00479 1.97936 D1 -0.00017 -0.00125 0.00000 -0.00086 -0.00088 -0.00106 D2 2.00340 0.01222 0.00000 0.00847 0.00847 2.01187 D3 -2.00375 -0.01104 0.00000 -0.00766 -0.00764 -2.01139 D4 0.00017 0.00125 0.00000 0.00086 0.00088 0.00106 D5 -2.00340 -0.01222 0.00000 -0.00848 -0.00847 -2.01187 D6 2.00375 0.01104 0.00000 0.00766 0.00764 2.01139 D7 0.00017 0.00125 0.00000 0.00086 0.00088 0.00106 D8 -2.00340 -0.01222 0.00000 -0.00848 -0.00847 -2.01187 D9 2.00375 0.01104 0.00000 0.00766 0.00764 2.01139 D10 -0.00017 -0.00125 0.00000 -0.00086 -0.00088 -0.00106 D11 2.00340 0.01222 0.00000 0.00847 0.00847 2.01187 D12 -2.00375 -0.01104 0.00000 -0.00766 -0.00764 -2.01139 Item Value Threshold Converged? Maximum Force 0.808239 0.000015 NO RMS Force 0.277801 0.000010 NO Maximum Displacement 0.097466 0.000060 NO RMS Displacement 0.045359 0.000040 NO Predicted change in Energy=-3.581244D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.264733 2.004594 -0.000624 2 17 0 0.381709 0.358265 -0.000336 3 13 0 -1.238691 0.384263 0.000375 4 13 0 0.355647 1.978599 0.000375 5 35 0 -2.167006 -0.543732 1.995579 6 35 0 1.283608 2.906952 1.995578 7 17 0 1.222791 2.845455 -1.869720 8 17 0 -2.105512 -0.482913 -1.869721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.328341 0.000000 3 Al 1.620540 1.620609 0.000000 4 Al 1.620588 1.620544 2.254733 0.000000 5 Br 3.360490 3.360539 2.388260 4.087392 0.000000 6 Br 3.360523 3.360491 4.087393 2.388260 4.879954 7 Cl 3.223095 3.223062 3.951407 2.236210 6.157747 8 Cl 3.223061 3.223112 2.236210 3.951405 3.866268 6 7 8 6 Br 0.000000 7 Cl 3.866265 0.000000 8 Cl 6.157747 4.706977 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000027 0.464585 -1.164162 2 17 0 -0.000035 0.464587 1.164179 3 13 0 1.127368 0.463732 -0.000009 4 13 0 -1.127364 0.463731 0.000010 5 35 0 2.439979 -1.531472 0.000004 6 35 0 -2.439976 -1.531473 -0.000008 7 17 0 -2.353489 2.333825 -0.000010 8 17 0 2.353489 2.333829 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5799899 0.3390831 0.2326561 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 166.6865898453 Hartrees. Warning! Cl atom 1 may be hypervalent but has no d functions. Warning! Cl atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1142. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 3.00D-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\qloisomer4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 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) = -89.4119323453 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 3.5460 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1142. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.622733444 0.622814784 -0.002967344 2 17 0.622698152 -0.622808672 -0.002749362 3 13 -0.580213611 -0.580373070 -0.000745139 4 13 0.580248915 0.580366261 -0.000745143 5 35 0.000245202 0.000243147 -0.005546815 6 35 -0.000243920 -0.000244068 -0.005546564 7 17 -0.002750756 -0.002748369 0.009150074 8 17 0.002749462 0.002749986 0.009150292 ------------------------------------------------------------------- Cartesian Forces: Max 0.622814784 RMS 0.347527595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.600386291 RMS 0.206032156 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 9.0260D-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)= 0.06120256 RMS(Int)= 0.03124131 Iteration 2 RMS(Cart)= 0.02954148 RMS(Int)= 0.00019639 Iteration 3 RMS(Cart)= 0.00006289 RMS(Int)= 0.00019243 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06238 0.60039 0.29235 0.00000 0.29235 3.35473 R2 3.06247 0.60028 0.29238 0.00000 0.29238 3.35484 R3 3.06251 0.60025 0.29238 0.00000 0.29238 3.35489 R4 3.06238 0.60038 0.29236 0.00000 0.29236 3.35474 R5 4.51316 -0.00482 -0.00658 0.00000 -0.00658 4.50658 R6 4.22582 -0.00978 -0.01433 0.00000 -0.01433 4.21150 R7 4.51316 -0.00482 -0.00658 0.00000 -0.00658 4.50658 R8 4.22582 -0.00978 -0.01433 0.00000 -0.01433 4.21150 A1 1.53868 -0.01719 -0.06417 0.00000 -0.06408 1.47460 A2 1.53867 -0.01717 -0.06417 0.00000 -0.06408 1.47459 A3 1.60291 0.01718 0.06417 0.00000 0.06408 1.66699 A4 1.96360 -0.00109 -0.00859 0.00000 -0.00894 1.95467 A5 1.96167 -0.00350 -0.01247 0.00000 -0.01267 1.94900 A6 1.96360 -0.00109 -0.00859 0.00000 -0.00894 1.95466 A7 1.96167 -0.00351 -0.01247 0.00000 -0.01267 1.94899 A8 1.97936 -0.00436 -0.00958 0.00000 -0.01006 1.96930 A9 1.60292 0.01717 0.06417 0.00000 0.06408 1.66700 A10 1.96360 -0.00109 -0.00859 0.00000 -0.00894 1.95466 A11 1.96166 -0.00350 -0.01247 0.00000 -0.01267 1.94899 A12 1.96360 -0.00108 -0.00859 0.00000 -0.00894 1.95466 A13 1.96167 -0.00350 -0.01247 0.00000 -0.01267 1.94899 A14 1.97936 -0.00436 -0.00958 0.00000 -0.01006 1.96930 D1 -0.00106 -0.00106 -0.00176 0.00000 -0.00186 -0.00292 D2 2.01187 0.00562 0.01694 0.00000 0.01690 2.02877 D3 -2.01139 -0.00447 -0.01528 0.00000 -0.01515 -2.02654 D4 0.00106 0.00106 0.00176 0.00000 0.00186 0.00292 D5 -2.01187 -0.00562 -0.01694 0.00000 -0.01691 -2.02878 D6 2.01139 0.00447 0.01528 0.00000 0.01515 2.02654 D7 0.00106 0.00106 0.00176 0.00000 0.00186 0.00292 D8 -2.01187 -0.00562 -0.01694 0.00000 -0.01691 -2.02878 D9 2.01139 0.00447 0.01528 0.00000 0.01515 2.02654 D10 -0.00106 -0.00106 -0.00176 0.00000 -0.00186 -0.00292 D11 2.01187 0.00562 0.01694 0.00000 0.01690 2.02878 D12 -2.01139 -0.00447 -0.01528 0.00000 -0.01515 -2.02654 Item Value Threshold Converged? Maximum Force 0.600386 0.000015 NO RMS Force 0.206032 0.000010 NO Maximum Displacement 0.200514 0.000060 NO RMS Displacement 0.089121 0.000040 NO Predicted change in Energy=-4.552756D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.370837 2.110690 -0.001560 2 17 0 0.487816 0.252169 -0.001235 3 13 0 -1.285462 0.337499 0.001180 4 13 0 0.402416 2.025364 0.001180 5 35 0 -2.221956 -0.598686 1.984538 6 35 0 1.338560 2.961904 1.984536 7 17 0 1.270926 2.893594 -1.858566 8 17 0 -2.153650 -0.531050 -1.858567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.628439 0.000000 3 Al 1.775247 1.775332 0.000000 4 Al 1.775307 1.775252 2.387011 0.000000 5 Br 3.465503 3.465561 2.384779 4.207930 0.000000 6 Br 3.465541 3.465504 4.207932 2.384780 5.035382 7 Cl 3.322698 3.322659 4.065390 2.228629 6.258250 8 Cl 3.322658 3.322718 2.228629 4.065388 3.844307 6 7 8 6 Br 0.000000 7 Cl 3.844304 0.000000 8 Cl 6.258250 4.843130 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000032 0.463040 -1.314210 2 17 0 -0.000043 0.463042 1.314230 3 13 0 1.193508 0.460464 -0.000013 4 13 0 -1.193503 0.460463 0.000013 5 35 0 2.517693 -1.522893 0.000006 6 35 0 -2.517689 -1.522894 -0.000011 7 17 0 -2.421565 2.320208 -0.000013 8 17 0 2.421565 2.320211 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5687685 0.3142385 0.2240924 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 160.3641336978 Hartrees. Warning! Cl atom 1 may be hypervalent but has no d functions. Warning! Cl atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1142. 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\qloisomer4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 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) = -89.9392173899 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 3.6222 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1142. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.330190795 0.330248664 -0.002418528 2 17 0.330165324 -0.330242825 -0.002302898 3 13 -0.333719101 -0.333828752 0.000173626 4 13 0.333744391 0.333822465 0.000173638 5 35 0.001782676 0.001780805 -0.004915182 6 35 -0.001781531 -0.001781620 -0.004914968 7 17 -0.003497414 -0.003495408 0.007102066 8 17 0.003496449 0.003496670 0.007102247 ------------------------------------------------------------------- Cartesian Forces: Max 0.333828752 RMS 0.191704465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.329061776 RMS 0.113164190 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 1.68174. Iteration 1 RMS(Cart)= 0.06692306 RMS(Int)= 0.09878294 Iteration 2 RMS(Cart)= 0.06357581 RMS(Int)= 0.03015531 Iteration 3 RMS(Cart)= 0.02847657 RMS(Int)= 0.00058809 Iteration 4 RMS(Cart)= 0.00000529 RMS(Int)= 0.00058808 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35473 0.32906 0.49166 0.00000 0.49166 3.84639 R2 3.35484 0.32899 0.49170 0.00000 0.49170 3.84654 R3 3.35489 0.32896 0.49172 0.00000 0.49172 3.84661 R4 3.35474 0.32906 0.49167 0.00000 0.49167 3.84641 R5 4.50658 -0.00549 -0.01106 0.00000 -0.01106 4.49552 R6 4.21150 -0.00865 -0.02409 0.00000 -0.02409 4.18741 R7 4.50658 -0.00549 -0.01106 0.00000 -0.01106 4.49552 R8 4.21150 -0.00865 -0.02409 0.00000 -0.02409 4.18741 A1 1.47460 0.02164 -0.10777 0.00000 -0.10746 1.36714 A2 1.47459 0.02165 -0.10777 0.00000 -0.10747 1.36712 A3 1.66699 -0.02164 0.10776 0.00000 0.10745 1.77444 A4 1.95467 0.00595 -0.01503 0.00000 -0.01612 1.93854 A5 1.94900 0.00415 -0.02131 0.00000 -0.02192 1.92708 A6 1.95466 0.00594 -0.01504 0.00000 -0.01613 1.93853 A7 1.94899 0.00414 -0.02131 0.00000 -0.02193 1.92706 A8 1.96930 -0.00090 -0.01692 0.00000 -0.01833 1.95097 A9 1.66700 -0.02165 0.10777 0.00000 0.10745 1.77445 A10 1.95466 0.00594 -0.01504 0.00000 -0.01613 1.93853 A11 1.94899 0.00415 -0.02131 0.00000 -0.02193 1.92706 A12 1.95466 0.00595 -0.01503 0.00000 -0.01612 1.93854 A13 1.94899 0.00415 -0.02131 0.00000 -0.02192 1.92707 A14 1.96930 -0.00090 -0.01692 0.00000 -0.01833 1.95097 D1 -0.00292 -0.00073 -0.00313 0.00000 -0.00343 -0.00635 D2 2.02877 -0.00302 0.02843 0.00000 0.02831 2.05708 D3 -2.02654 0.00398 -0.02547 0.00000 -0.02506 -2.05160 D4 0.00292 0.00073 0.00313 0.00000 0.00343 0.00635 D5 -2.02878 0.00302 -0.02843 0.00000 -0.02832 -2.05710 D6 2.02654 -0.00397 0.02548 0.00000 0.02506 2.05161 D7 0.00292 0.00073 0.00313 0.00000 0.00343 0.00635 D8 -2.02878 0.00302 -0.02843 0.00000 -0.02832 -2.05709 D9 2.02654 -0.00397 0.02548 0.00000 0.02506 2.05161 D10 -0.00292 -0.00073 -0.00313 0.00000 -0.00343 -0.00635 D11 2.02878 -0.00303 0.02843 0.00000 0.02831 2.05709 D12 -2.02654 0.00398 -0.02547 0.00000 -0.02506 -2.05160 Item Value Threshold Converged? Maximum Force 0.329062 0.000015 NO RMS Force 0.113164 0.000010 NO Maximum Displacement 0.352686 0.000060 NO RMS Displacement 0.145575 0.000040 NO Predicted change in Energy=-1.715513D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.557465 2.297304 -0.003815 2 17 0 0.674450 0.065555 -0.003425 3 13 0 -1.350537 0.272436 0.002706 4 13 0 0.467488 2.090427 0.002706 5 35 0 -2.301393 -0.678129 1.965252 6 35 0 1.417998 3.041343 1.965251 7 17 0 1.339337 2.962011 -1.838584 8 17 0 -2.222066 -0.599464 -1.838585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.156287 0.000000 3 Al 2.035424 2.035536 0.000000 4 Al 2.035503 2.035431 2.571052 0.000000 5 Br 3.644703 3.644776 2.378926 4.379862 0.000000 6 Br 3.644749 3.644703 4.379864 2.378927 5.260070 7 Cl 3.492803 3.492756 4.226060 2.215881 6.401148 8 Cl 3.492755 3.492830 2.215880 4.226058 3.805477 6 7 8 6 Br 0.000000 7 Cl 3.805475 0.000000 8 Cl 6.401148 5.036635 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000042 0.460954 -1.578132 2 17 0 -0.000056 0.460957 1.578155 3 13 0 1.285529 0.454630 -0.000021 4 13 0 -1.285523 0.454629 0.000018 5 35 0 2.630037 -1.507916 0.000011 6 35 0 -2.630033 -1.507916 -0.000015 7 17 0 -2.518317 2.295918 -0.000017 8 17 0 2.518318 2.295921 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5454523 0.2809738 0.2126267 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 151.5712312806 Hartrees. Warning! Cl atom 1 may be hypervalent but has no d functions. Warning! Cl atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1132. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 7.41D-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\qloisomer4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000000 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) = -90.3215001461 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 3.7019 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1132. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.098250157 0.098279054 -0.001349883 2 17 0.098235713 -0.098274707 -0.001315411 3 13 -0.135820015 -0.135873634 0.001357273 4 13 0.135834031 0.135869254 0.001357292 5 35 0.003811559 0.003810132 -0.003108198 6 35 -0.003810798 -0.003810654 -0.003108050 7 17 -0.004302064 -0.004300774 0.003083428 8 17 0.004301730 0.004301329 0.003083549 ------------------------------------------------------------------- Cartesian Forces: Max 0.135873634 RMS 0.068501147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110938443 RMS 0.041359391 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)= 0.07058219 RMS(Int)= 0.09884257 Iteration 2 RMS(Cart)= 0.06154427 RMS(Int)= 0.03022141 Iteration 3 RMS(Cart)= 0.02770531 RMS(Int)= 0.00075373 Iteration 4 RMS(Cart)= 0.00000450 RMS(Int)= 0.00075373 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84639 0.11094 0.49164 0.00000 0.49164 4.33804 R2 3.84654 0.11090 0.49168 0.00000 0.49168 4.33823 R3 3.84661 0.11089 0.49170 0.00000 0.49170 4.33830 R4 3.84641 0.11093 0.49165 0.00000 0.49165 4.33806 R5 4.49552 -0.00561 -0.01106 0.00000 -0.01106 4.48446 R6 4.18741 -0.00595 -0.02409 0.00000 -0.02409 4.16332 R7 4.49552 -0.00561 -0.01106 0.00000 -0.01106 4.48446 R8 4.18741 -0.00595 -0.02409 0.00000 -0.02409 4.16332 A1 1.36714 0.04311 -0.10746 0.00000 -0.10703 1.26010 A2 1.36712 0.04311 -0.10746 0.00000 -0.10703 1.26009 A3 1.77444 -0.04311 0.10744 0.00000 0.10700 1.88144 A4 1.93854 0.00907 -0.01612 0.00000 -0.01755 1.92099 A5 1.92708 0.00792 -0.02192 0.00000 -0.02269 1.90439 A6 1.93853 0.00907 -0.01613 0.00000 -0.01756 1.92097 A7 1.92706 0.00792 -0.02193 0.00000 -0.02270 1.90437 A8 1.95097 0.00545 -0.01833 0.00000 -0.02010 1.93087 A9 1.77445 -0.04311 0.10745 0.00000 0.10701 1.88146 A10 1.93853 0.00907 -0.01613 0.00000 -0.01756 1.92097 A11 1.92706 0.00792 -0.02193 0.00000 -0.02270 1.90436 A12 1.93854 0.00908 -0.01612 0.00000 -0.01755 1.92099 A13 1.92707 0.00792 -0.02192 0.00000 -0.02269 1.90438 A14 1.95097 0.00545 -0.01833 0.00000 -0.02010 1.93087 D1 -0.00635 -0.00029 -0.00343 0.00000 -0.00380 -0.01015 D2 2.05708 -0.00940 0.02831 0.00000 0.02814 2.08523 D3 -2.05160 0.00988 -0.02506 0.00000 -0.02453 -2.07612 D4 0.00635 0.00029 0.00343 0.00000 0.00380 0.01015 D5 -2.05710 0.00940 -0.02831 0.00000 -0.02815 -2.08524 D6 2.05161 -0.00987 0.02506 0.00000 0.02453 2.07614 D7 0.00635 0.00029 0.00343 0.00000 0.00380 0.01015 D8 -2.05709 0.00940 -0.02831 0.00000 -0.02815 -2.08524 D9 2.05161 -0.00987 0.02506 0.00000 0.02453 2.07614 D10 -0.00635 -0.00029 -0.00343 0.00000 -0.00380 -0.01015 D11 2.05709 -0.00940 0.02831 0.00000 0.02815 2.08523 D12 -2.05160 0.00988 -0.02506 0.00000 -0.02453 -2.07613 Item Value Threshold Converged? Maximum Force 0.110938 0.000015 NO RMS Force 0.041359 0.000010 NO Maximum Displacement 0.369771 0.000060 NO RMS Displacement 0.141389 0.000040 NO Predicted change in Energy=-2.368368D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.753133 2.492959 -0.006867 2 17 0 0.870124 -0.130100 -0.006408 3 13 0 -1.397945 0.225041 0.004450 4 13 0 0.514893 2.137823 0.004450 5 35 0 -2.363906 -0.740648 1.945026 6 35 0 1.480514 3.103858 1.945025 7 17 0 1.391318 3.013998 -1.817085 8 17 0 -2.274052 -0.651447 -1.817086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.709706 0.000000 3 Al 2.295591 2.295731 0.000000 4 Al 2.295690 2.295600 2.705122 0.000000 5 Br 3.826114 3.826201 2.373072 4.509868 0.000000 6 Br 3.826167 3.826115 4.509872 2.373074 5.436892 7 Cl 3.665507 3.665453 4.344682 2.203133 6.507884 8 Cl 3.665452 3.665542 2.203131 4.344679 3.764242 6 7 8 6 Br 0.000000 7 Cl 3.764240 0.000000 8 Cl 6.507885 5.183669 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000052 0.459446 -1.854840 2 17 0 -0.000071 0.459451 1.854866 3 13 0 1.352565 0.448361 -0.000029 4 13 0 -1.352557 0.448360 0.000024 5 35 0 2.718448 -1.492215 0.000016 6 35 0 -2.718443 -1.492216 -0.000020 7 17 0 -2.591833 2.269894 -0.000022 8 17 0 2.591836 2.269898 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5173575 0.2558157 0.2045102 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 144.5316802435 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\qloisomer4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000000 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) = -90.4189040517 A.U. after 13 cycles NFock= 13 Conv=0.23D-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 17 -0.007652549 0.007664436 -0.000480956 2 17 0.007644814 -0.007661968 -0.000478211 3 13 -0.058780422 -0.058800643 0.002421891 4 13 0.058787556 0.058798571 0.002421902 5 35 0.005259346 0.005258395 -0.001091208 6 35 -0.005259020 -0.005258617 -0.001091139 7 17 -0.004692940 -0.004692349 -0.000851164 8 17 0.004693215 0.004692176 -0.000851115 ------------------------------------------------------------------- Cartesian Forces: Max 0.058800643 RMS 0.024388423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045773529 RMS 0.019462164 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 0.13717 0.15685 Eigenvalues --- 0.17088 0.17107 0.17404 0.18832 0.19103 Eigenvalues --- 0.20660 0.20660 0.20760 0.20761 0.27667 Eigenvalues --- 2.29355 2.70245 2.84100 RFO step: Lambda=-3.70021934D-02 EMin= 8.88141139D-02 Quartic linear search produced a step of 0.31105. Iteration 1 RMS(Cart)= 0.10108625 RMS(Int)= 0.00349881 Iteration 2 RMS(Cart)= 0.00527788 RMS(Int)= 0.00098567 Iteration 3 RMS(Cart)= 0.00001209 RMS(Int)= 0.00098561 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33804 0.02473 0.15293 0.01550 0.16842 4.50646 R2 4.33823 0.02472 0.15294 0.01550 0.16844 4.50666 R3 4.33830 0.02471 0.15294 0.01550 0.16844 4.50674 R4 4.33806 0.02473 0.15293 0.01550 0.16842 4.50648 R5 4.48446 -0.00517 -0.00344 -0.04262 -0.04606 4.43839 R6 4.16332 -0.00303 -0.00749 -0.01374 -0.02124 4.14208 R7 4.48446 -0.00517 -0.00344 -0.04262 -0.04606 4.43840 R8 4.16332 -0.00303 -0.00749 -0.01374 -0.02124 4.14208 A1 1.26010 0.04577 -0.03329 0.15736 0.12493 1.38503 A2 1.26009 0.04577 -0.03329 0.15736 0.12493 1.38502 A3 1.88144 -0.04577 0.03328 -0.15736 -0.12494 1.75650 A4 1.92099 0.00871 -0.00546 0.02258 0.01540 1.93639 A5 1.90439 0.00793 -0.00706 0.02002 0.01118 1.91556 A6 1.92097 0.00871 -0.00546 0.02257 0.01538 1.93636 A7 1.90437 0.00793 -0.00706 0.02001 0.01116 1.91553 A8 1.93087 0.01108 -0.00625 0.06653 0.05869 1.98956 A9 1.88146 -0.04577 0.03328 -0.15737 -0.12494 1.75652 A10 1.92097 0.00871 -0.00546 0.02257 0.01539 1.93636 A11 1.90436 0.00793 -0.00706 0.02001 0.01117 1.91553 A12 1.92099 0.00871 -0.00546 0.02258 0.01540 1.93638 A13 1.90438 0.00793 -0.00706 0.02002 0.01118 1.91556 A14 1.93087 0.01108 -0.00625 0.06653 0.05869 1.98956 D1 -0.01015 0.00003 -0.00118 0.00015 -0.00097 -0.01112 D2 2.08523 -0.01215 0.00875 -0.05496 -0.04600 2.03923 D3 -2.07612 0.01215 -0.00763 0.05448 0.04659 -2.02954 D4 0.01015 -0.00003 0.00118 -0.00015 0.00097 0.01112 D5 -2.08524 0.01215 -0.00876 0.05495 0.04599 -2.03925 D6 2.07614 -0.01214 0.00763 -0.05447 -0.04658 2.02956 D7 0.01015 -0.00003 0.00118 -0.00015 0.00097 0.01112 D8 -2.08524 0.01215 -0.00876 0.05495 0.04599 -2.03925 D9 2.07614 -0.01214 0.00763 -0.05447 -0.04657 2.02956 D10 -0.01015 0.00003 -0.00118 0.00015 -0.00097 -0.01112 D11 2.08523 -0.01215 0.00875 -0.05496 -0.04600 2.03923 D12 -2.07613 0.01215 -0.00763 0.05448 0.04659 -2.02954 Item Value Threshold Converged? Maximum Force 0.045774 0.000015 NO RMS Force 0.019462 0.000010 NO Maximum Displacement 0.227248 0.000060 NO RMS Displacement 0.104759 0.000040 NO Predicted change in Energy=-2.200696D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.739366 2.479199 -0.005453 2 17 0 0.856357 -0.116341 -0.004999 3 13 0 -1.518200 0.104796 0.007804 4 13 0 0.635145 2.258069 0.007804 5 35 0 -2.436367 -0.813112 1.965044 6 35 0 1.552972 3.176325 1.965043 7 17 0 1.466866 3.089547 -1.841868 8 17 0 -2.349595 -0.727000 -1.841869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.670777 0.000000 3 Al 2.384717 2.384866 0.000000 4 Al 2.384822 2.384727 3.045238 0.000000 5 Br 3.899741 3.899820 2.348697 4.764150 0.000000 6 Br 3.899786 3.899743 4.764155 2.348699 5.641847 7 Cl 3.744979 3.744934 4.608757 2.191895 6.705114 8 Cl 3.744932 3.745013 2.191893 4.608753 3.808876 6 7 8 6 Br 0.000000 7 Cl 3.808874 0.000000 8 Cl 6.705115 5.397352 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000044 0.462265 -1.835375 2 17 0 -0.000063 0.462270 1.835403 3 13 0 1.522623 0.449237 -0.000038 4 13 0 -1.522615 0.449236 0.000032 5 35 0 2.820926 -1.508002 0.000015 6 35 0 -2.820921 -1.508003 -0.000020 7 17 0 -2.698674 2.298908 -0.000021 8 17 0 2.698677 2.298911 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5111196 0.2377079 0.1911688 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 141.3988688934 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\qloisomer4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000000 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) = -90.4522510155 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 3.7530 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 17 0.006543966 -0.006536040 -0.000013682 2 17 -0.006549936 0.006537704 -0.000015921 3 13 -0.026234731 -0.026247173 0.000093466 4 13 0.026240636 0.026245578 0.000093511 5 35 0.003058132 0.003057884 0.001425250 6 35 -0.003058361 -0.003057675 0.001425164 7 17 -0.003278123 -0.003277907 -0.001503863 8 17 0.003278417 0.003277629 -0.001503924 ------------------------------------------------------------------- Cartesian Forces: Max 0.026247173 RMS 0.011207799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026761729 RMS 0.010565791 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= -3.33D-02 DEPred=-2.20D-02 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 4.54D-01 DXNew= 8.4853D-01 1.3634D+00 Trust test= 1.52D+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 0.08942 0.10119 0.11206 0.14558 Eigenvalues --- 0.16253 0.17088 0.17130 0.18469 0.19545 Eigenvalues --- 0.19662 0.19662 0.19771 0.19771 0.22937 Eigenvalues --- 2.43040 2.67657 2.84100 RFO step: Lambda=-7.26952210D-03 EMin= 8.88201641D-02 Quartic linear search produced a step of 1.69568. Iteration 1 RMS(Cart)= 0.14289515 RMS(Int)= 0.02596539 Iteration 2 RMS(Cart)= 0.05648492 RMS(Int)= 0.00661295 Iteration 3 RMS(Cart)= 0.00070950 RMS(Int)= 0.00654715 Iteration 4 RMS(Cart)= 0.00000247 RMS(Int)= 0.00654715 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00654715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50646 0.00543 0.28559 -0.05806 0.22753 4.73399 R2 4.50666 0.00542 0.28561 -0.05807 0.22755 4.73421 R3 4.50674 0.00542 0.28562 -0.05807 0.22755 4.73429 R4 4.50648 0.00543 0.28559 -0.05806 0.22753 4.73401 R5 4.43839 -0.00120 -0.07811 0.00851 -0.06960 4.36879 R6 4.14208 -0.00122 -0.03601 -0.00148 -0.03750 4.10458 R7 4.43840 -0.00120 -0.07811 0.00850 -0.06960 4.36879 R8 4.14208 -0.00122 -0.03601 -0.00149 -0.03750 4.10458 A1 1.38503 0.02676 0.21184 0.04564 0.26304 1.64807 A2 1.38502 0.02676 0.21184 0.04564 0.26304 1.64805 A3 1.75650 -0.02676 -0.21186 -0.04562 -0.26303 1.49347 A4 1.93639 0.00363 0.02611 -0.00875 0.00629 1.94268 A5 1.91556 0.00327 0.01895 -0.00806 -0.00061 1.91496 A6 1.93636 0.00363 0.02609 -0.00875 0.00627 1.94262 A7 1.91553 0.00327 0.01893 -0.00806 -0.00063 1.91490 A8 1.98956 0.00888 0.09952 0.06519 0.15645 2.14601 A9 1.75652 -0.02676 -0.21186 -0.04562 -0.26303 1.49348 A10 1.93636 0.00363 0.02609 -0.00875 0.00627 1.94263 A11 1.91553 0.00327 0.01893 -0.00806 -0.00062 1.91491 A12 1.93638 0.00363 0.02611 -0.00875 0.00629 1.94267 A13 1.91556 0.00327 0.01895 -0.00806 -0.00060 1.91495 A14 1.98956 0.00888 0.09952 0.06519 0.15644 2.14600 D1 -0.01112 0.00016 -0.00165 0.00196 0.00088 -0.01024 D2 2.03923 -0.00834 -0.07800 -0.03581 -0.10941 1.92981 D3 -2.02954 0.00831 0.07899 0.03642 0.11042 -1.91911 D4 0.01112 -0.00016 0.00165 -0.00196 -0.00088 0.01024 D5 -2.03925 0.00834 0.07798 0.03581 0.10938 -1.92987 D6 2.02956 -0.00830 -0.07898 -0.03642 -0.11039 1.91917 D7 0.01112 -0.00016 0.00165 -0.00196 -0.00088 0.01024 D8 -2.03925 0.00834 0.07798 0.03581 0.10938 -1.92987 D9 2.02956 -0.00830 -0.07898 -0.03642 -0.11039 1.91917 D10 -0.01112 0.00016 -0.00165 0.00196 0.00088 -0.01024 D11 2.03923 -0.00834 -0.07800 -0.03581 -0.10941 1.92982 D12 -2.02954 0.00831 0.07899 0.03642 0.11042 -1.91912 Item Value Threshold Converged? Maximum Force 0.026762 0.000015 NO RMS Force 0.010566 0.000010 NO Maximum Displacement 0.422161 0.000060 NO RMS Displacement 0.189736 0.000040 NO Predicted change in Energy=-4.062357D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.644789 2.384638 -0.002020 2 17 0 0.761781 -0.021784 -0.001599 3 13 0 -1.741597 -0.118579 0.010979 4 13 0 0.858542 2.481446 0.010979 5 35 0 -2.541140 -0.917882 2.027552 6 35 0 1.657733 3.281108 2.027550 7 17 0 1.574174 3.196854 -1.910966 8 17 0 -2.456891 -0.834317 -1.910968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.403299 0.000000 3 Al 2.505122 2.505280 0.000000 4 Al 2.505235 2.505132 3.677072 0.000000 5 Br 3.978599 3.978659 2.311865 5.213428 0.000000 6 Br 3.978627 3.978602 5.213433 2.311866 5.938186 7 Cl 3.829555 3.829530 5.067574 2.172052 7.027004 8 Cl 3.829525 3.829588 2.172051 5.067569 3.940307 6 7 8 6 Br 0.000000 7 Cl 3.940303 0.000000 8 Cl 7.027004 5.700862 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000030 0.472415 -1.701633 2 17 0 -0.000046 0.472419 1.701666 3 13 0 1.838540 0.459629 -0.000059 4 13 0 -1.838532 0.459628 0.000051 5 35 0 2.969095 -1.556944 0.000014 6 35 0 -2.969091 -1.556944 -0.000020 7 17 0 -2.850430 2.381572 -0.000021 8 17 0 2.850431 2.381576 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5016101 0.2155528 0.1714858 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 137.7617898643 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= 1107. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.37D-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\qloisomer4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000000 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) = -90.4691832681 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 3.7590 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 527 LenP2D= 1107. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.010075179 -0.010073863 0.000556032 2 17 -0.010079106 0.010074999 0.000552525 3 13 0.011070309 0.011065149 -0.003546879 4 13 -0.011065812 -0.011066934 -0.003546926 5 35 -0.001216522 -0.001215804 0.005166175 6 35 0.001215610 0.001216782 0.005166154 7 17 0.000105793 0.000105515 -0.002173503 8 17 -0.000105452 -0.000105844 -0.002173578 ------------------------------------------------------------------- Cartesian Forces: Max 0.011070309 RMS 0.006424459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009900936 RMS 0.003755492 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=-4.06D-03 R= 4.17D+00 TightC=F SS= 1.41D+00 RLast= 8.01D-01 DXNew= 1.4270D+00 2.4039D+00 Trust test= 4.17D+00 RLast= 8.01D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07540 0.08882 0.09022 0.10119 0.15645 Eigenvalues --- 0.16684 0.17088 0.17135 0.17417 0.17417 Eigenvalues --- 0.17503 0.17503 0.20590 0.20695 0.23619 Eigenvalues --- 2.59656 2.61508 2.84101 RFO step: Lambda=-2.86429654D-03 EMin= 7.54038926D-02 Quartic linear search produced a step of -0.16224. Iteration 1 RMS(Cart)= 0.02921331 RMS(Int)= 0.00081138 Iteration 2 RMS(Cart)= 0.00025496 RMS(Int)= 0.00080249 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00080249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73399 -0.00990 -0.03692 -0.05188 -0.08880 4.64520 R2 4.73421 -0.00990 -0.03692 -0.05189 -0.08880 4.64540 R3 4.73429 -0.00990 -0.03692 -0.05189 -0.08881 4.64549 R4 4.73401 -0.00990 -0.03692 -0.05188 -0.08880 4.64521 R5 4.36879 0.00535 0.01129 0.04723 0.05853 4.42732 R6 4.10458 0.00199 0.00608 0.00962 0.01570 4.12028 R7 4.36879 0.00535 0.01129 0.04723 0.05853 4.42732 R8 4.10458 0.00199 0.00608 0.00962 0.01570 4.12028 A1 1.64807 0.00113 -0.04268 0.02962 -0.01378 1.63430 A2 1.64805 0.00113 -0.04268 0.02962 -0.01378 1.63427 A3 1.49347 -0.00113 0.04267 -0.02960 0.01379 1.50727 A4 1.94268 -0.00074 -0.00102 -0.00029 0.00005 1.94272 A5 1.91496 -0.00020 0.00010 0.00215 0.00362 1.91858 A6 1.94262 -0.00074 -0.00102 -0.00029 0.00005 1.94267 A7 1.91490 -0.00020 0.00010 0.00215 0.00363 1.91853 A8 2.14601 0.00193 -0.02538 0.01221 -0.01237 2.13364 A9 1.49348 -0.00113 0.04267 -0.02960 0.01379 1.50728 A10 1.94263 -0.00074 -0.00102 -0.00029 0.00005 1.94267 A11 1.91491 -0.00020 0.00010 0.00215 0.00363 1.91853 A12 1.94267 -0.00074 -0.00102 -0.00029 0.00005 1.94272 A13 1.91495 -0.00020 0.00010 0.00215 0.00362 1.91858 A14 2.14600 0.00193 -0.02538 0.01221 -0.01237 2.13363 D1 -0.01024 0.00030 -0.00014 0.00198 0.00180 -0.00844 D2 1.92981 -0.00098 0.01775 -0.00984 0.00726 1.93707 D3 -1.91911 0.00092 -0.01792 0.01004 -0.00718 -1.92630 D4 0.01024 -0.00030 0.00014 -0.00198 -0.00180 0.00844 D5 -1.92987 0.00098 -0.01775 0.00984 -0.00725 -1.93712 D6 1.91917 -0.00092 0.01791 -0.01004 0.00718 1.92635 D7 0.01024 -0.00030 0.00014 -0.00198 -0.00180 0.00844 D8 -1.92987 0.00098 -0.01775 0.00984 -0.00725 -1.93712 D9 1.91917 -0.00092 0.01791 -0.01004 0.00718 1.92635 D10 -0.01024 0.00030 -0.00014 0.00198 0.00180 -0.00844 D11 1.92982 -0.00098 0.01775 -0.00984 0.00726 1.93708 D12 -1.91912 0.00092 -0.01792 0.01004 -0.00718 -1.92630 Item Value Threshold Converged? Maximum Force 0.009901 0.000015 NO RMS Force 0.003755 0.000010 NO Maximum Displacement 0.061515 0.000060 NO RMS Displacement 0.029079 0.000040 NO Predicted change in Energy=-1.968709D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.630988 2.370838 -0.005587 2 17 0 0.747980 -0.007985 -0.005171 3 13 0 -1.709045 -0.086033 0.004968 4 13 0 0.825991 2.448898 0.004969 5 35 0 -2.526416 -0.903155 2.042883 6 35 0 1.643007 3.266384 2.042881 7 17 0 1.554493 3.177170 -1.916718 8 17 0 -2.437209 -0.814634 -1.916720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.364266 0.000000 3 Al 2.458133 2.458285 0.000000 4 Al 2.458242 2.458142 3.585008 0.000000 5 Br 3.964473 3.964533 2.342836 5.160231 0.000000 6 Br 3.964501 3.964478 5.160236 2.342837 5.896537 7 Cl 3.801300 3.801274 4.999205 2.180361 6.998664 8 Cl 3.801269 3.801332 2.180359 4.999200 3.961596 6 7 8 6 Br 0.000000 7 Cl 3.961592 0.000000 8 Cl 6.998665 5.645191 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000030 0.479643 -1.682117 2 17 0 -0.000045 0.479647 1.682149 3 13 0 1.792508 0.469298 -0.000056 4 13 0 -1.792500 0.469297 0.000049 5 35 0 2.948270 -1.568616 0.000014 6 35 0 -2.948267 -1.568616 -0.000019 7 17 0 -2.822595 2.390982 -0.000020 8 17 0 2.822596 2.390986 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4990211 0.2196880 0.1732297 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 138.4895470241 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.24D-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\qloisomer4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 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) = -90.4718946713 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 3.7581 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.005941189 -0.005937914 0.000470860 2 17 -0.005945619 0.005939106 0.000468797 3 13 0.002355577 0.002348571 0.000845231 4 13 -0.002351362 -0.002349602 0.000845217 5 35 0.001215748 0.001215666 -0.001016861 6 35 -0.001215575 -0.001215812 -0.001016872 7 17 -0.000574945 -0.000574966 -0.000298171 8 17 0.000574986 0.000574951 -0.000298200 ------------------------------------------------------------------- Cartesian Forces: Max 0.005945619 RMS 0.002697562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005015546 RMS 0.002054623 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= -2.71D-03 DEPred=-1.97D-03 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 2.4000D+00 6.0326D-01 Trust test= 1.38D+00 RLast= 2.01D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05229 0.08882 0.10095 0.10421 0.12666 Eigenvalues --- 0.16554 0.17088 0.17363 0.17544 0.17544 Eigenvalues --- 0.17621 0.17622 0.20480 0.20623 0.23367 Eigenvalues --- 2.59427 2.60027 2.84102 RFO step: Lambda=-1.08858394D-03 EMin= 5.22895338D-02 Quartic linear search produced a step of 0.46949. Iteration 1 RMS(Cart)= 0.02633445 RMS(Int)= 0.00007925 Iteration 2 RMS(Cart)= 0.00014674 RMS(Int)= 0.00001907 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.64520 -0.00501 -0.04169 -0.03441 -0.07610 4.56910 R2 4.64540 -0.00501 -0.04169 -0.03441 -0.07611 4.56930 R3 4.64549 -0.00502 -0.04170 -0.03442 -0.07611 4.56937 R4 4.64521 -0.00501 -0.04169 -0.03441 -0.07610 4.56911 R5 4.42732 -0.00173 0.02748 -0.04155 -0.01408 4.41324 R6 4.12028 -0.00012 0.00737 -0.00287 0.00450 4.12479 R7 4.42732 -0.00173 0.02748 -0.04155 -0.01408 4.41324 R8 4.12028 -0.00012 0.00737 -0.00287 0.00450 4.12479 A1 1.63430 0.00216 -0.00647 0.01733 0.01088 1.64517 A2 1.63427 0.00216 -0.00647 0.01733 0.01088 1.64515 A3 1.50727 -0.00216 0.00648 -0.01731 -0.01085 1.49641 A4 1.94272 -0.00051 0.00002 -0.00234 -0.00235 1.94037 A5 1.91858 0.00000 0.00170 0.00111 0.00279 1.92137 A6 1.94267 -0.00051 0.00002 -0.00234 -0.00235 1.94032 A7 1.91853 0.00000 0.00170 0.00111 0.00279 1.92132 A8 2.13364 0.00187 -0.00581 0.01079 0.00497 2.13860 A9 1.50728 -0.00216 0.00648 -0.01731 -0.01085 1.49642 A10 1.94267 -0.00051 0.00002 -0.00234 -0.00235 1.94033 A11 1.91853 0.00000 0.00170 0.00111 0.00279 1.92132 A12 1.94272 -0.00051 0.00002 -0.00234 -0.00235 1.94037 A13 1.91858 0.00000 0.00170 0.00111 0.00279 1.92136 A14 2.13363 0.00187 -0.00581 0.01079 0.00497 2.13860 D1 -0.00844 0.00029 0.00085 0.00231 0.00315 -0.00529 D2 1.93707 -0.00116 0.00341 -0.00723 -0.00380 1.93327 D3 -1.92630 0.00107 -0.00337 0.00733 0.00394 -1.92235 D4 0.00844 -0.00029 -0.00085 -0.00231 -0.00315 0.00529 D5 -1.93712 0.00116 -0.00341 0.00723 0.00380 -1.93332 D6 1.92635 -0.00107 0.00337 -0.00733 -0.00394 1.92240 D7 0.00844 -0.00029 -0.00085 -0.00231 -0.00315 0.00529 D8 -1.93712 0.00116 -0.00340 0.00723 0.00380 -1.93332 D9 1.92635 -0.00107 0.00337 -0.00733 -0.00395 1.92240 D10 -0.00844 0.00029 0.00085 0.00231 0.00315 -0.00529 D11 1.93708 -0.00116 0.00341 -0.00723 -0.00380 1.93328 D12 -1.92630 0.00107 -0.00337 0.00733 0.00394 -1.92236 Item Value Threshold Converged? Maximum Force 0.005016 0.000015 NO RMS Force 0.002055 0.000010 NO Maximum Displacement 0.049649 0.000060 NO RMS Displacement 0.026391 0.000040 NO Predicted change in Energy=-8.959437D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.604717 2.344569 -0.001448 2 17 0 0.721706 0.018284 -0.001041 3 13 0 -1.694622 -0.071612 0.005132 4 13 0 0.811569 2.434477 0.005132 5 35 0 -2.503406 -0.880145 2.041348 6 35 0 1.619998 3.243374 2.041346 7 17 0 1.539776 3.162452 -1.919481 8 17 0 -2.422491 -0.799917 -1.919483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.289962 0.000000 3 Al 2.417862 2.418007 0.000000 4 Al 2.417967 2.417871 3.544217 0.000000 5 Br 3.921662 3.921719 2.335387 5.110963 0.000000 6 Br 3.921689 3.921667 5.110969 2.335388 5.831455 7 Cl 3.773012 3.772988 4.962321 2.182743 6.955435 8 Cl 3.772983 3.773042 2.182742 4.962317 3.962469 6 7 8 6 Br 0.000000 7 Cl 3.962465 0.000000 8 Cl 6.955435 5.603564 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000028 0.475164 -1.644965 2 17 0 -0.000042 0.475168 1.644996 3 13 0 1.772112 0.468789 -0.000054 4 13 0 -1.772104 0.468788 0.000048 5 35 0 2.915729 -1.567426 0.000013 6 35 0 -2.915726 -1.567426 -0.000018 7 17 0 -2.801781 2.393401 -0.000020 8 17 0 2.801782 2.393405 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5033690 0.2246563 0.1757803 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 139.6903287307 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.16D-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\qloisomer4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 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) = -90.4727679997 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 3.7538 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000077547 -0.000072730 0.000190539 2 17 -0.000082271 0.000073879 0.000190528 3 13 -0.001480216 -0.001489356 -0.000887840 4 13 0.001485052 0.001488063 -0.000887800 5 35 0.000318715 0.000318775 0.000362544 6 35 -0.000318778 -0.000318708 0.000362513 7 17 -0.000604798 -0.000604773 0.000334756 8 17 0.000604749 0.000604849 0.000334758 ------------------------------------------------------------------- Cartesian Forces: Max 0.001489356 RMS 0.000731949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001189502 RMS 0.000515044 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= -8.73D-04 DEPred=-8.96D-04 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 2.4000D+00 4.6803D-01 Trust test= 9.75D-01 RLast= 1.56D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06755 0.08882 0.09359 0.10155 0.12021 Eigenvalues --- 0.16645 0.17088 0.17421 0.17461 0.17461 Eigenvalues --- 0.17520 0.17521 0.20555 0.20671 0.23309 Eigenvalues --- 2.58178 2.59813 2.84103 RFO step: Lambda=-8.14411696D-05 EMin= 6.75479886D-02 Quartic linear search produced a step of -0.01474. Iteration 1 RMS(Cart)= 0.00575144 RMS(Int)= 0.00002478 Iteration 2 RMS(Cart)= 0.00002358 RMS(Int)= 0.00001051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.56910 0.00026 0.00112 0.00349 0.00461 4.57371 R2 4.56930 0.00025 0.00112 0.00349 0.00461 4.57391 R3 4.56937 0.00025 0.00112 0.00349 0.00461 4.57398 R4 4.56911 0.00026 0.00112 0.00349 0.00461 4.57373 R5 4.41324 0.00010 0.00021 0.00268 0.00289 4.41613 R6 4.12479 -0.00070 -0.00007 -0.00408 -0.00415 4.12063 R7 4.41324 0.00010 0.00021 0.00268 0.00289 4.41613 R8 4.12479 -0.00070 -0.00007 -0.00408 -0.00415 4.12064 A1 1.64517 0.00061 -0.00016 0.00849 0.00834 1.65351 A2 1.64515 0.00061 -0.00016 0.00849 0.00834 1.65349 A3 1.49641 -0.00061 0.00016 -0.00849 -0.00834 1.48807 A4 1.94037 -0.00036 0.00003 -0.00207 -0.00205 1.93832 A5 1.92137 -0.00024 -0.00004 -0.00141 -0.00147 1.91990 A6 1.94032 -0.00036 0.00003 -0.00207 -0.00205 1.93827 A7 1.92132 -0.00024 -0.00004 -0.00141 -0.00147 1.91985 A8 2.13860 0.00119 -0.00007 0.00940 0.00932 2.14792 A9 1.49642 -0.00061 0.00016 -0.00849 -0.00834 1.48809 A10 1.94033 -0.00036 0.00003 -0.00207 -0.00205 1.93827 A11 1.92132 -0.00024 -0.00004 -0.00141 -0.00147 1.91985 A12 1.94037 -0.00036 0.00003 -0.00207 -0.00205 1.93831 A13 1.92136 -0.00024 -0.00004 -0.00141 -0.00147 1.91990 A14 2.13860 0.00119 -0.00007 0.00940 0.00932 2.14792 D1 -0.00529 0.00012 -0.00005 0.00103 0.00098 -0.00431 D2 1.93327 -0.00053 0.00006 -0.00462 -0.00455 1.92872 D3 -1.92235 0.00061 -0.00006 0.00568 0.00561 -1.91674 D4 0.00529 -0.00012 0.00005 -0.00103 -0.00098 0.00431 D5 -1.93332 0.00053 -0.00006 0.00462 0.00455 -1.92877 D6 1.92240 -0.00061 0.00006 -0.00568 -0.00561 1.91680 D7 0.00529 -0.00012 0.00005 -0.00103 -0.00098 0.00431 D8 -1.93332 0.00053 -0.00006 0.00462 0.00455 -1.92877 D9 1.92240 -0.00061 0.00006 -0.00568 -0.00561 1.91679 D10 -0.00529 0.00012 -0.00005 0.00103 0.00098 -0.00431 D11 1.93328 -0.00053 0.00006 -0.00462 -0.00455 1.92873 D12 -1.92236 0.00061 -0.00006 0.00568 0.00561 -1.91675 Item Value Threshold Converged? Maximum Force 0.001190 0.000015 NO RMS Force 0.000515 0.000010 NO Maximum Displacement 0.011549 0.000060 NO RMS Displacement 0.005750 0.000040 NO Predicted change in Energy=-4.098283D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.600652 2.340505 -0.001421 2 17 0 0.717640 0.022349 -0.001015 3 13 0 -1.700733 -0.077723 0.003980 4 13 0 0.817680 2.440587 0.003980 5 35 0 -2.503577 -0.880315 2.046640 6 35 0 1.620168 3.243545 2.046638 7 17 0 1.538572 3.161248 -1.923648 8 17 0 -2.421286 -0.798713 -1.923650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.278464 0.000000 3 Al 2.420304 2.420448 0.000000 4 Al 2.420408 2.420312 3.561502 0.000000 5 Br 3.922182 3.922236 2.336915 5.121680 0.000000 6 Br 3.922207 3.922187 5.121685 2.336917 5.831938 7 Cl 3.771379 3.771357 4.969887 2.180547 6.959626 8 Cl 3.771351 3.771409 2.180546 4.969882 3.971981 6 7 8 6 Br 0.000000 7 Cl 3.971977 0.000000 8 Cl 6.959626 5.600158 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000027 0.476355 -1.639217 2 17 0 -0.000040 0.476359 1.639247 3 13 0 1.780755 0.471159 -0.000054 4 13 0 -1.780747 0.471158 0.000049 5 35 0 2.915970 -1.571501 0.000013 6 35 0 -2.915967 -1.571500 -0.000018 7 17 0 -2.800079 2.398785 -0.000019 8 17 0 2.800079 2.398790 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5020210 0.2246671 0.1754612 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 139.6560324073 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.18D-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\qloisomer4.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) = -90.4728179867 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000200555 0.000205137 0.000197342 2 17 0.000195979 -0.000204026 0.000197423 3 13 -0.000505169 -0.000513895 -0.000094145 4 13 0.000509717 0.000512781 -0.000094144 5 35 0.000332589 0.000332612 -0.000101679 6 35 -0.000332564 -0.000332619 -0.000101680 7 17 -0.000289849 -0.000289883 -0.000001556 8 17 0.000289852 0.000289894 -0.000001562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513895 RMS 0.000295754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000751587 RMS 0.000306891 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= -5.00D-05 DEPred=-4.10D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.87D-02 DXNew= 2.4000D+00 8.6237D-02 Trust test= 1.22D+00 RLast= 2.87D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.06303 0.07757 0.08882 0.10399 0.11885 Eigenvalues --- 0.16730 0.16858 0.17088 0.17386 0.17386 Eigenvalues --- 0.17442 0.17443 0.20673 0.20718 0.24275 Eigenvalues --- 2.57834 2.60295 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-8.42644099D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28179 -0.28179 Iteration 1 RMS(Cart)= 0.00447287 RMS(Int)= 0.00001020 Iteration 2 RMS(Cart)= 0.00000908 RMS(Int)= 0.00000490 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57371 0.00004 0.00130 0.00004 0.00134 4.57506 R2 4.57391 0.00004 0.00130 0.00004 0.00134 4.57525 R3 4.57398 0.00003 0.00130 0.00004 0.00134 4.57532 R4 4.57373 0.00004 0.00130 0.00004 0.00134 4.57507 R5 4.41613 -0.00032 0.00081 -0.00354 -0.00272 4.41341 R6 4.12063 -0.00019 -0.00117 -0.00102 -0.00219 4.11845 R7 4.41613 -0.00032 0.00081 -0.00354 -0.00272 4.41341 R8 4.12064 -0.00019 -0.00117 -0.00102 -0.00219 4.11845 A1 1.65351 -0.00033 0.00235 -0.00145 0.00090 1.65442 A2 1.65349 -0.00033 0.00235 -0.00145 0.00090 1.65440 A3 1.48807 0.00033 -0.00235 0.00146 -0.00090 1.48718 A4 1.93832 -0.00039 -0.00058 -0.00221 -0.00280 1.93552 A5 1.91990 -0.00024 -0.00041 -0.00127 -0.00169 1.91821 A6 1.93827 -0.00039 -0.00058 -0.00221 -0.00280 1.93547 A7 1.91985 -0.00024 -0.00041 -0.00127 -0.00169 1.91816 A8 2.14792 0.00075 0.00263 0.00431 0.00694 2.15487 A9 1.48809 0.00033 -0.00235 0.00146 -0.00090 1.48719 A10 1.93827 -0.00039 -0.00058 -0.00221 -0.00280 1.93547 A11 1.91985 -0.00024 -0.00041 -0.00127 -0.00169 1.91817 A12 1.93831 -0.00039 -0.00058 -0.00221 -0.00280 1.93552 A13 1.91990 -0.00024 -0.00041 -0.00127 -0.00169 1.91821 A14 2.14792 0.00075 0.00263 0.00431 0.00694 2.15486 D1 -0.00431 0.00012 0.00028 0.00113 0.00141 -0.00290 D2 1.92872 -0.00020 -0.00128 -0.00081 -0.00209 1.92663 D3 -1.91674 0.00027 0.00158 0.00202 0.00359 -1.91315 D4 0.00431 -0.00012 -0.00028 -0.00113 -0.00141 0.00290 D5 -1.92877 0.00020 0.00128 0.00081 0.00209 -1.92668 D6 1.91680 -0.00027 -0.00158 -0.00202 -0.00359 1.91321 D7 0.00431 -0.00012 -0.00028 -0.00113 -0.00141 0.00290 D8 -1.92877 0.00020 0.00128 0.00081 0.00209 -1.92668 D9 1.91679 -0.00027 -0.00158 -0.00202 -0.00359 1.91320 D10 -0.00431 0.00012 0.00028 0.00113 0.00141 -0.00290 D11 1.92873 -0.00020 -0.00128 -0.00081 -0.00209 1.92664 D12 -1.91675 0.00027 0.00158 0.00202 0.00359 -1.91316 Item Value Threshold Converged? Maximum Force 0.000752 0.000015 NO RMS Force 0.000307 0.000010 NO Maximum Displacement 0.008365 0.000060 NO RMS Displacement 0.004471 0.000040 NO Predicted change in Energy=-1.208286D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.600427 2.340280 -0.000119 2 17 0 0.717414 0.022573 0.000287 3 13 0 -1.701626 -0.078617 0.003585 4 13 0 0.818573 2.441481 0.003585 5 35 0 -2.499150 -0.875889 2.048763 6 35 0 1.615741 3.239119 2.048761 7 17 0 1.534171 3.156847 -1.926677 8 17 0 -2.416885 -0.794312 -1.926679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.277827 0.000000 3 Al 2.421016 2.421157 0.000000 4 Al 2.421119 2.421024 3.564028 0.000000 5 Br 3.917826 3.917878 2.335475 5.118104 0.000000 6 Br 3.917851 3.917831 5.118109 2.335476 5.819418 7 Cl 3.768834 3.768813 4.966338 2.179390 6.952321 8 Cl 3.768807 3.768863 2.179388 4.966333 3.977130 6 7 8 6 Br 0.000000 7 Cl 3.977126 0.000000 8 Cl 6.952321 5.587710 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000027 0.475538 -1.638899 2 17 0 -0.000039 0.475541 1.638928 3 13 0 1.782018 0.472040 -0.000054 4 13 0 -1.782010 0.472039 0.000049 5 35 0 2.909710 -1.573138 0.000013 6 35 0 -2.909707 -1.573138 -0.000018 7 17 0 -2.793855 2.402300 -0.000019 8 17 0 2.793855 2.402304 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5010716 0.2254711 0.1758255 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 139.7275154549 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.18D-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\qloisomer4.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) = -90.4728355054 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 3.7537 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000214027 0.000218495 0.000152159 2 17 0.000209623 -0.000217436 0.000152239 3 13 -0.000019408 -0.000027896 -0.000068908 4 13 0.000023799 0.000026843 -0.000068906 5 35 0.000120784 0.000120839 0.000087862 6 35 -0.000120799 -0.000120819 0.000087857 7 17 -0.000105601 -0.000105667 -0.000171148 8 17 0.000105629 0.000105641 -0.000171155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218495 RMS 0.000132299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000432103 RMS 0.000218660 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= -1.75D-05 DEPred=-1.21D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 2.4000D+00 4.7514D-02 Trust test= 1.45D+00 RLast= 1.58D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.04657 0.06949 0.08882 0.10807 0.12124 Eigenvalues --- 0.16196 0.16757 0.17088 0.17374 0.17374 Eigenvalues --- 0.17426 0.17426 0.20669 0.20734 0.23612 Eigenvalues --- 2.57805 2.60404 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-4.81244302D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.07374 -1.26495 0.19121 Iteration 1 RMS(Cart)= 0.00654279 RMS(Int)= 0.00001145 Iteration 2 RMS(Cart)= 0.00001180 RMS(Int)= 0.00000251 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57506 0.00000 0.00056 0.00015 0.00071 4.57577 R2 4.57525 0.00000 0.00056 0.00015 0.00071 4.57596 R3 4.57532 -0.00001 0.00056 0.00014 0.00070 4.57603 R4 4.57507 0.00000 0.00056 0.00015 0.00071 4.57578 R5 4.41341 -0.00001 -0.00348 0.00291 -0.00056 4.41285 R6 4.11845 0.00008 -0.00155 0.00077 -0.00079 4.11766 R7 4.41341 -0.00001 -0.00348 0.00291 -0.00056 4.41285 R8 4.11845 0.00008 -0.00155 0.00077 -0.00079 4.11766 A1 1.65442 -0.00043 -0.00063 -0.00128 -0.00191 1.65251 A2 1.65440 -0.00043 -0.00063 -0.00128 -0.00190 1.65249 A3 1.48718 0.00043 0.00063 0.00128 0.00191 1.48909 A4 1.93552 -0.00026 -0.00261 -0.00105 -0.00366 1.93186 A5 1.91821 -0.00018 -0.00153 -0.00076 -0.00228 1.91593 A6 1.93547 -0.00026 -0.00261 -0.00105 -0.00365 1.93181 A7 1.91816 -0.00018 -0.00153 -0.00076 -0.00228 1.91588 A8 2.15487 0.00042 0.00567 0.00198 0.00765 2.16252 A9 1.48719 0.00043 0.00063 0.00128 0.00191 1.48910 A10 1.93547 -0.00026 -0.00261 -0.00105 -0.00365 1.93182 A11 1.91817 -0.00018 -0.00153 -0.00076 -0.00228 1.91588 A12 1.93552 -0.00026 -0.00261 -0.00105 -0.00366 1.93186 A13 1.91821 -0.00018 -0.00153 -0.00076 -0.00228 1.91593 A14 2.15486 0.00042 0.00567 0.00198 0.00765 2.16251 D1 -0.00290 0.00009 0.00132 0.00087 0.00219 -0.00071 D2 1.92663 -0.00004 -0.00137 0.00017 -0.00120 1.92543 D3 -1.91315 0.00013 0.00278 0.00125 0.00404 -1.90912 D4 0.00290 -0.00009 -0.00132 -0.00087 -0.00219 0.00071 D5 -1.92668 0.00004 0.00137 -0.00017 0.00120 -1.92548 D6 1.91321 -0.00013 -0.00278 -0.00125 -0.00404 1.90917 D7 0.00290 -0.00009 -0.00132 -0.00087 -0.00219 0.00071 D8 -1.92668 0.00004 0.00137 -0.00017 0.00120 -1.92548 D9 1.91320 -0.00013 -0.00278 -0.00125 -0.00404 1.90917 D10 -0.00290 0.00009 0.00132 0.00087 0.00219 -0.00071 D11 1.92664 -0.00004 -0.00137 0.00017 -0.00120 1.92544 D12 -1.91316 0.00013 0.00278 0.00125 0.00404 -1.90912 Item Value Threshold Converged? Maximum Force 0.000432 0.000015 NO RMS Force 0.000219 0.000010 NO Maximum Displacement 0.013123 0.000060 NO RMS Displacement 0.006545 0.000040 NO Predicted change in Energy=-8.045889D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.601808 2.341663 0.001987 2 17 0 0.718793 0.021192 0.002394 3 13 0 -1.700715 -0.077707 0.003046 4 13 0 0.817663 2.440571 0.003046 5 35 0 -2.493312 -0.870050 2.051714 6 35 0 1.609903 3.233281 2.051712 7 17 0 1.527229 3.149902 -1.931196 8 17 0 -2.409941 -0.787369 -1.931198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.281734 0.000000 3 Al 2.421392 2.421529 0.000000 4 Al 2.421493 2.421399 3.561454 0.000000 5 Br 3.912961 3.913010 2.335179 5.110754 0.000000 6 Br 3.912984 3.912966 5.110760 2.335180 5.802905 7 Cl 3.765810 3.765789 4.957658 2.178974 6.941782 8 Cl 3.765784 3.765837 2.178973 4.957653 3.984643 6 7 8 6 Br 0.000000 7 Cl 3.984638 0.000000 8 Cl 6.941783 5.568070 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000026 0.474106 -1.640854 2 17 0 -0.000037 0.474109 1.640881 3 13 0 1.780731 0.473253 -0.000053 4 13 0 -1.780723 0.473251 0.000049 5 35 0 2.901453 -1.575415 0.000013 6 35 0 -2.901451 -1.575415 -0.000018 7 17 0 -2.784035 2.407493 -0.000018 8 17 0 2.784035 2.407497 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4994426 0.2266037 0.1763660 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 139.8042749883 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.17D-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\qloisomer4.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) = -90.4728465848 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 3.7537 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000091042 0.000095402 0.000091894 2 17 0.000086915 -0.000094425 0.000091924 3 13 0.000159742 0.000151590 0.000020993 4 13 -0.000155624 -0.000152544 0.000020985 5 35 -0.000017060 -0.000017007 0.000045343 6 35 0.000017049 0.000017016 0.000045348 7 17 0.000022897 0.000022828 -0.000158241 8 17 -0.000022878 -0.000022860 -0.000158246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159742 RMS 0.000092436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211477 RMS 0.000093674 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= -1.11D-05 DEPred=-8.05D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 2.4000D+00 5.1958D-02 Trust test= 1.38D+00 RLast= 1.73D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.04190 0.06944 0.08882 0.11442 0.12413 Eigenvalues --- 0.14558 0.16766 0.17088 0.17383 0.17383 Eigenvalues --- 0.17431 0.17431 0.19095 0.20741 0.20826 Eigenvalues --- 2.57903 2.60393 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-8.27629462D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.59362 -0.97039 0.31860 0.05817 Iteration 1 RMS(Cart)= 0.00254000 RMS(Int)= 0.00000394 Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000365 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57577 -0.00001 -0.00035 0.00006 -0.00029 4.57547 R2 4.57596 -0.00002 -0.00036 0.00006 -0.00030 4.57566 R3 4.57603 -0.00002 -0.00036 0.00006 -0.00030 4.57573 R4 4.57578 -0.00001 -0.00035 0.00006 -0.00029 4.57549 R5 4.41285 0.00005 0.00052 -0.00012 0.00041 4.41325 R6 4.11766 0.00016 0.00060 0.00034 0.00094 4.11860 R7 4.41285 0.00005 0.00052 -0.00012 0.00041 4.41326 R8 4.11766 0.00016 0.00060 0.00034 0.00094 4.11860 A1 1.65251 -0.00021 -0.00196 0.00006 -0.00190 1.65061 A2 1.65249 -0.00021 -0.00196 0.00006 -0.00190 1.65059 A3 1.48909 0.00021 0.00196 -0.00006 0.00190 1.49098 A4 1.93186 -0.00005 -0.00100 0.00005 -0.00094 1.93093 A5 1.91593 -0.00005 -0.00063 -0.00007 -0.00070 1.91522 A6 1.93181 -0.00005 -0.00100 0.00005 -0.00094 1.93088 A7 1.91588 -0.00005 -0.00063 -0.00007 -0.00070 1.91518 A8 2.16252 0.00005 0.00138 0.00006 0.00144 2.16396 A9 1.48910 0.00021 0.00196 -0.00006 0.00190 1.49099 A10 1.93182 -0.00005 -0.00100 0.00005 -0.00094 1.93088 A11 1.91588 -0.00005 -0.00063 -0.00007 -0.00070 1.91518 A12 1.93186 -0.00005 -0.00100 0.00005 -0.00094 1.93092 A13 1.91593 -0.00005 -0.00063 -0.00007 -0.00070 1.91522 A14 2.16251 0.00005 0.00138 0.00006 0.00144 2.16395 D1 -0.00071 0.00005 0.00071 0.00050 0.00122 0.00051 D2 1.92543 0.00007 0.00034 0.00054 0.00087 1.92630 D3 -1.90912 0.00004 0.00072 0.00060 0.00132 -1.90779 D4 0.00071 -0.00005 -0.00071 -0.00050 -0.00122 -0.00051 D5 -1.92548 -0.00007 -0.00034 -0.00054 -0.00087 -1.92635 D6 1.90917 -0.00004 -0.00072 -0.00060 -0.00133 1.90784 D7 0.00071 -0.00005 -0.00071 -0.00050 -0.00122 -0.00051 D8 -1.92548 -0.00007 -0.00034 -0.00054 -0.00087 -1.92635 D9 1.90917 -0.00004 -0.00072 -0.00060 -0.00133 1.90784 D10 -0.00071 0.00005 0.00071 0.00050 0.00122 0.00051 D11 1.92544 0.00007 0.00034 0.00054 0.00087 1.92631 D12 -1.90912 0.00004 0.00072 0.00060 0.00132 -1.90780 Item Value Threshold Converged? Maximum Force 0.000211 0.000015 NO RMS Force 0.000094 0.000010 NO Maximum Displacement 0.005518 0.000060 NO RMS Displacement 0.002541 0.000040 NO Predicted change in Energy=-1.107751D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.602929 2.342784 0.003483 2 17 0 0.719912 0.020072 0.003890 3 13 0 -1.699530 -0.076525 0.003075 4 13 0 0.816479 2.439388 0.003075 5 35 0 -2.492123 -0.868861 2.051992 6 35 0 1.608715 3.232092 2.051990 7 17 0 1.524310 3.146983 -1.932998 8 17 0 -2.407021 -0.784450 -1.933000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284902 0.000000 3 Al 2.421236 2.421370 0.000000 4 Al 2.421336 2.421243 3.558106 0.000000 5 Br 3.911742 3.911789 2.335394 5.107781 0.000000 6 Br 3.911765 3.911746 5.107786 2.335395 5.799542 7 Cl 3.765145 3.765124 4.953032 2.179470 6.938219 8 Cl 3.765119 3.765170 2.179469 4.953026 3.986795 6 7 8 6 Br 0.000000 7 Cl 3.986790 0.000000 8 Cl 6.938219 5.559813 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000025 0.472670 -1.642438 2 17 0 -0.000036 0.472673 1.642464 3 13 0 1.779057 0.473284 -0.000052 4 13 0 -1.779049 0.473282 0.000048 5 35 0 2.899772 -1.575634 0.000012 6 35 0 -2.899770 -1.575633 -0.000017 7 17 0 -2.779906 2.409355 -0.000017 8 17 0 2.779907 2.409359 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4989469 0.2269195 0.1765402 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 139.8220755159 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.16D-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\qloisomer4.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) = -90.4728484242 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 3.7537 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000003019 0.000001314 0.000071748 2 17 -0.000006962 -0.000000389 0.000071742 3 13 0.000024431 0.000016472 -0.000034511 4 13 -0.000020474 -0.000017378 -0.000034509 5 35 -0.000024235 -0.000024194 -0.000015696 6 35 0.000024227 0.000024186 -0.000015699 7 17 -0.000002389 -0.000002435 -0.000021537 8 17 0.000002383 0.000002425 -0.000021538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071748 RMS 0.000027472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067351 RMS 0.000033792 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= -1.84D-06 DEPred=-1.11D-06 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 6.52D-03 DXNew= 2.4000D+00 1.9550D-02 Trust test= 1.66D+00 RLast= 6.52D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.03361 0.06620 0.08644 0.08882 0.12396 Eigenvalues --- 0.16757 0.16830 0.17088 0.17397 0.17397 Eigenvalues --- 0.17444 0.17444 0.18346 0.20737 0.20815 Eigenvalues --- 2.57989 2.60321 2.84102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.31464597D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.64642 -0.91242 0.43490 -0.14038 -0.02851 Iteration 1 RMS(Cart)= 0.00134863 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57547 0.00000 -0.00002 -0.00003 -0.00005 4.57542 R2 4.57566 0.00000 -0.00002 -0.00004 -0.00006 4.57560 R3 4.57573 0.00000 -0.00002 -0.00004 -0.00006 4.57567 R4 4.57549 0.00000 -0.00002 -0.00003 -0.00005 4.57543 R5 4.41325 0.00000 0.00003 0.00001 0.00004 4.41330 R6 4.11860 0.00002 0.00033 -0.00008 0.00025 4.11885 R7 4.41326 0.00000 0.00003 0.00001 0.00004 4.41330 R8 4.11860 0.00002 0.00033 -0.00008 0.00025 4.11885 A1 1.65061 0.00000 -0.00033 -0.00001 -0.00034 1.65027 A2 1.65059 0.00001 -0.00033 -0.00001 -0.00034 1.65025 A3 1.49098 0.00000 0.00033 0.00001 0.00034 1.49132 A4 1.93093 0.00003 -0.00016 0.00007 -0.00010 1.93083 A5 1.91522 0.00000 -0.00017 -0.00006 -0.00024 1.91498 A6 1.93088 0.00003 -0.00016 0.00007 -0.00009 1.93078 A7 1.91518 0.00000 -0.00017 -0.00006 -0.00024 1.91494 A8 2.16396 -0.00003 0.00033 -0.00002 0.00032 2.16428 A9 1.49099 -0.00001 0.00033 0.00001 0.00034 1.49133 A10 1.93088 0.00003 -0.00016 0.00007 -0.00009 1.93079 A11 1.91518 0.00000 -0.00017 -0.00006 -0.00024 1.91494 A12 1.93092 0.00003 -0.00016 0.00007 -0.00010 1.93083 A13 1.91522 0.00000 -0.00017 -0.00006 -0.00024 1.91498 A14 2.16395 -0.00003 0.00033 -0.00002 0.00032 2.16427 D1 0.00051 0.00004 0.00047 0.00055 0.00102 0.00153 D2 1.92630 0.00007 0.00040 0.00064 0.00104 1.92734 D3 -1.90779 0.00005 0.00055 0.00062 0.00116 -1.90663 D4 -0.00051 -0.00004 -0.00047 -0.00055 -0.00102 -0.00153 D5 -1.92635 -0.00007 -0.00040 -0.00063 -0.00104 -1.92739 D6 1.90784 -0.00005 -0.00055 -0.00062 -0.00116 1.90668 D7 -0.00051 -0.00004 -0.00047 -0.00055 -0.00102 -0.00153 D8 -1.92635 -0.00007 -0.00040 -0.00063 -0.00104 -1.92739 D9 1.90784 -0.00005 -0.00055 -0.00062 -0.00116 1.90668 D10 0.00051 0.00004 0.00047 0.00055 0.00102 0.00153 D11 1.92631 0.00007 0.00040 0.00064 0.00104 1.92735 D12 -1.90780 0.00005 0.00055 0.00062 0.00116 -1.90664 Item Value Threshold Converged? Maximum Force 0.000067 0.000015 NO RMS Force 0.000034 0.000010 NO Maximum Displacement 0.002798 0.000060 NO RMS Displacement 0.001349 0.000040 NO Predicted change in Energy=-2.201524D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.603129 2.342984 0.004847 2 17 0 0.720111 0.019872 0.005254 3 13 0 -1.699316 -0.076312 0.003210 4 13 0 0.816265 2.439176 0.003210 5 35 0 -2.492842 -0.869581 2.051430 6 35 0 1.609434 3.232811 2.051428 7 17 0 1.522830 3.145502 -1.933936 8 17 0 -2.405541 -0.782970 -1.933938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.285466 0.000000 3 Al 2.421208 2.421339 0.000000 4 Al 2.421306 2.421215 3.557503 0.000000 5 Br 3.911606 3.911652 2.335415 5.108156 0.000000 6 Br 3.911629 3.911610 5.108162 2.335416 5.801575 7 Cl 3.764908 3.764887 4.951247 2.179602 6.937554 8 Cl 3.764882 3.764933 2.179601 4.951242 3.987265 6 7 8 6 Br 0.000000 7 Cl 3.987260 0.000000 8 Cl 6.937554 5.555627 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000025 0.471176 -1.642721 2 17 0 -0.000035 0.471178 1.642746 3 13 0 1.778755 0.473018 -0.000051 4 13 0 -1.778748 0.473017 0.000047 5 35 0 2.900789 -1.575202 0.000012 6 35 0 -2.900787 -1.575201 -0.000017 7 17 0 -2.777813 2.410163 -0.000016 8 17 0 2.777813 2.410167 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4989415 0.2269069 0.1765398 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 139.8255465440 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.16D-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\qloisomer4.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) = -90.4728490085 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 3.7538 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000019311 -0.000015017 0.000067414 2 17 -0.000023080 0.000015889 0.000067399 3 13 -0.000001186 -0.000008933 -0.000054500 4 13 0.000004974 0.000008072 -0.000054506 5 35 -0.000025491 -0.000025455 -0.000025724 6 35 0.000025486 0.000025448 -0.000025720 7 17 -0.000007907 -0.000007942 0.000012817 8 17 0.000007893 0.000007938 0.000012818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067414 RMS 0.000029637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064296 RMS 0.000037735 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= -5.84D-07 DEPred=-2.20D-07 R= 2.65D+00 Trust test= 2.65D+00 RLast= 3.87D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00643 0.05316 0.07219 0.08882 0.12436 Eigenvalues --- 0.16091 0.16756 0.17088 0.17399 0.17399 Eigenvalues --- 0.17447 0.17447 0.20521 0.20736 0.27607 Eigenvalues --- 2.58003 2.60308 2.84096 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.37641858D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.42161 0.00000 -2.09799 1.18835 -0.51197 Iteration 1 RMS(Cart)= 0.00688039 RMS(Int)= 0.00001481 Iteration 2 RMS(Cart)= 0.00001690 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57542 0.00001 -0.00029 0.00007 -0.00022 4.57520 R2 4.57560 0.00000 -0.00029 0.00006 -0.00023 4.57537 R3 4.57567 0.00000 -0.00030 0.00005 -0.00025 4.57542 R4 4.57543 0.00001 -0.00029 0.00007 -0.00022 4.57521 R5 4.41330 -0.00001 -0.00038 0.00048 0.00011 4.41340 R6 4.11885 -0.00002 0.00110 -0.00014 0.00096 4.11981 R7 4.41330 -0.00001 -0.00038 0.00048 0.00010 4.41340 R8 4.11885 -0.00002 0.00110 -0.00014 0.00096 4.11981 A1 1.65027 0.00004 -0.00143 0.00018 -0.00126 1.64901 A2 1.65025 0.00004 -0.00143 0.00018 -0.00126 1.64899 A3 1.49132 -0.00004 0.00143 -0.00018 0.00124 1.49256 A4 1.93083 0.00004 -0.00043 0.00032 -0.00011 1.93072 A5 1.91498 0.00001 -0.00066 -0.00034 -0.00100 1.91398 A6 1.93078 0.00004 -0.00042 0.00032 -0.00011 1.93068 A7 1.91494 0.00001 -0.00066 -0.00033 -0.00100 1.91394 A8 2.16428 -0.00004 0.00088 0.00011 0.00099 2.16526 A9 1.49133 -0.00004 0.00143 -0.00018 0.00124 1.49257 A10 1.93079 0.00004 -0.00042 0.00032 -0.00011 1.93068 A11 1.91494 0.00001 -0.00066 -0.00033 -0.00100 1.91394 A12 1.93083 0.00004 -0.00043 0.00032 -0.00011 1.93072 A13 1.91498 0.00001 -0.00066 -0.00034 -0.00100 1.91398 A14 2.16427 -0.00004 0.00088 0.00011 0.00099 2.16526 D1 0.00153 0.00004 0.00241 0.00282 0.00523 0.00676 D2 1.92734 0.00006 0.00246 0.00311 0.00558 1.93292 D3 -1.90663 0.00005 0.00264 0.00325 0.00590 -1.90073 D4 -0.00153 -0.00004 -0.00241 -0.00282 -0.00523 -0.00676 D5 -1.92739 -0.00006 -0.00246 -0.00311 -0.00557 -1.93296 D6 1.90668 -0.00005 -0.00265 -0.00326 -0.00590 1.90078 D7 -0.00153 -0.00004 -0.00241 -0.00282 -0.00523 -0.00676 D8 -1.92739 -0.00006 -0.00246 -0.00311 -0.00557 -1.93296 D9 1.90668 -0.00005 -0.00265 -0.00326 -0.00590 1.90077 D10 0.00153 0.00004 0.00241 0.00282 0.00523 0.00676 D11 1.92735 0.00006 0.00246 0.00311 0.00558 1.93292 D12 -1.90664 0.00005 0.00265 0.00325 0.00590 -1.90074 Item Value Threshold Converged? Maximum Force 0.000064 0.000015 NO RMS Force 0.000038 0.000010 NO Maximum Displacement 0.013376 0.000060 NO RMS Displacement 0.006885 0.000040 NO Predicted change in Energy=-1.650634D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.603852 2.343709 0.011899 2 17 0 0.720826 0.019152 0.012306 3 13 0 -1.698515 -0.075520 0.003944 4 13 0 0.815466 2.438385 0.003944 5 35 0 -2.497432 -0.874173 2.048036 6 35 0 1.614028 3.237400 2.048034 7 17 0 1.515756 3.138424 -1.938327 8 17 0 -2.398464 -0.775893 -1.938329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.287505 0.000000 3 Al 2.421093 2.421208 0.000000 4 Al 2.421183 2.421098 3.555253 0.000000 5 Br 3.911406 3.911446 2.335471 5.111423 0.000000 6 Br 3.911429 3.911409 5.111427 2.335472 5.814562 7 Cl 3.763895 3.763873 4.943015 2.180110 6.935251 8 Cl 3.763870 3.763914 2.180109 4.943011 3.988804 6 7 8 6 Br 0.000000 7 Cl 3.988800 0.000000 8 Cl 6.935251 5.535612 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000024 0.463344 -1.643744 2 17 0 -0.000032 0.463345 1.643762 3 13 0 1.777629 0.471503 -0.000045 4 13 0 -1.777623 0.471502 0.000042 5 35 0 2.907282 -1.572588 0.000012 6 35 0 -2.907280 -1.572587 -0.000015 7 17 0 -2.767806 2.413774 -0.000013 8 17 0 2.767806 2.413777 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4991539 0.2266942 0.1764664 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 139.8376626300 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.15D-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\qloisomer4.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) = -90.4728508672 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 3.7538 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000078345 -0.000074265 0.000050892 2 17 -0.000081206 0.000074869 0.000050847 3 13 -0.000100927 -0.000107550 -0.000132476 4 13 0.000103830 0.000106936 -0.000132505 5 35 -0.000025291 -0.000025276 -0.000058174 6 35 0.000025290 0.000025269 -0.000058149 7 17 -0.000028627 -0.000028616 0.000139780 8 17 0.000028585 0.000028633 0.000139785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139785 RMS 0.000081594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183457 RMS 0.000084826 Search for a local minimum. Step number 15 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -1.86D-06 DEPred=-1.65D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 2.4000D+00 5.9054D-02 Trust test= 1.13D+00 RLast= 1.97D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00429 0.04885 0.07066 0.08882 0.12465 Eigenvalues --- 0.15484 0.16750 0.17088 0.17407 0.17407 Eigenvalues --- 0.17457 0.17457 0.20464 0.20734 0.27822 Eigenvalues --- 2.58059 2.60259 2.84094 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.93505916D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.14125 -5.57980 0.00000 2.44112 -0.00257 Iteration 1 RMS(Cart)= 0.01582340 RMS(Int)= 0.00007800 Iteration 2 RMS(Cart)= 0.00008538 RMS(Int)= 0.00001308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57520 0.00002 0.00017 0.00003 0.00020 4.57540 R2 4.57537 0.00001 0.00013 0.00003 0.00016 4.57553 R3 4.57542 0.00001 0.00010 0.00002 0.00012 4.57554 R4 4.57521 0.00002 0.00016 0.00003 0.00019 4.57540 R5 4.41340 -0.00003 -0.00076 0.00019 -0.00057 4.41283 R6 4.11981 -0.00014 0.00012 -0.00056 -0.00044 4.11937 R7 4.41340 -0.00003 -0.00076 0.00019 -0.00057 4.41283 R8 4.11981 -0.00014 0.00012 -0.00056 -0.00044 4.11937 A1 1.64901 0.00018 0.00149 -0.00018 0.00127 1.65028 A2 1.64899 0.00018 0.00150 -0.00018 0.00128 1.65028 A3 1.49256 -0.00018 -0.00156 0.00017 -0.00142 1.49114 A4 1.93072 0.00007 0.00216 -0.00009 0.00207 1.93279 A5 1.91398 0.00005 -0.00084 0.00018 -0.00066 1.91332 A6 1.93068 0.00007 0.00217 -0.00009 0.00208 1.93276 A7 1.91394 0.00005 -0.00083 0.00018 -0.00065 1.91330 A8 2.16526 -0.00009 -0.00116 -0.00021 -0.00138 2.16389 A9 1.49257 -0.00018 -0.00156 0.00017 -0.00143 1.49115 A10 1.93068 0.00007 0.00217 -0.00009 0.00208 1.93276 A11 1.91394 0.00005 -0.00083 0.00018 -0.00065 1.91330 A12 1.93072 0.00007 0.00216 -0.00009 0.00207 1.93279 A13 1.91398 0.00005 -0.00084 0.00018 -0.00066 1.91332 A14 2.16526 -0.00009 -0.00116 -0.00021 -0.00137 2.16388 D1 0.00676 0.00003 0.01100 0.00056 0.01156 0.01832 D2 1.93292 0.00004 0.01286 0.00052 0.01337 1.94629 D3 -1.90073 0.00004 0.01247 0.00029 0.01277 -1.88797 D4 -0.00676 -0.00003 -0.01100 -0.00056 -0.01156 -0.01832 D5 -1.93296 -0.00004 -0.01284 -0.00052 -0.01336 -1.94632 D6 1.90078 -0.00004 -0.01249 -0.00029 -0.01278 1.88799 D7 -0.00676 -0.00003 -0.01100 -0.00056 -0.01156 -0.01832 D8 -1.93296 -0.00004 -0.01285 -0.00052 -0.01336 -1.94632 D9 1.90077 -0.00004 -0.01248 -0.00029 -0.01278 1.88799 D10 0.00676 0.00003 0.01100 0.00056 0.01156 0.01832 D11 1.93292 0.00004 0.01285 0.00052 0.01337 1.94629 D12 -1.90074 0.00004 0.01247 0.00029 0.01277 -1.88797 Item Value Threshold Converged? Maximum Force 0.000183 0.000015 NO RMS Force 0.000085 0.000010 NO Maximum Displacement 0.029875 0.000060 NO RMS Displacement 0.015814 0.000040 NO Predicted change in Energy=-4.623042D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.603003 2.342865 0.027601 2 17 0 0.719961 0.020004 0.028008 3 13 0 -1.699292 -0.076317 0.005700 4 13 0 0.816247 2.439182 0.005700 5 35 0 -2.513235 -0.889978 2.037561 6 35 0 1.629837 3.253201 2.037560 7 17 0 1.503927 3.126585 -1.945312 8 17 0 -2.386629 -0.764060 -1.945313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.285095 0.000000 3 Al 2.421197 2.421273 0.000000 4 Al 2.421266 2.421196 3.557482 0.000000 5 Br 3.914044 3.914068 2.335168 5.128082 0.000000 6 Br 3.914064 3.914044 5.128084 2.335169 5.859264 7 Cl 3.762927 3.762903 4.932103 2.179879 6.937842 8 Cl 3.762903 3.762932 2.179879 4.932102 3.986875 6 7 8 6 Br 0.000000 7 Cl 3.986873 0.000000 8 Cl 6.937843 5.502140 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000020 0.445258 -1.642545 2 17 0 -0.000022 0.445258 1.642549 3 13 0 1.778742 0.467363 -0.000032 4 13 0 -1.778740 0.467362 0.000031 5 35 0 2.929632 -1.564499 0.000010 6 35 0 -2.929632 -1.564498 -0.000011 7 17 0 -2.751070 2.418374 -0.000006 8 17 0 2.751070 2.418375 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5011703 0.2252725 0.1758188 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 139.8273342742 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.15D-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\qloisomer4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 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) = -90.4728549577 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 3.7538 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000010711 -0.000007223 0.000045467 2 17 -0.000011510 0.000007222 0.000045453 3 13 -0.000016524 -0.000020480 -0.000089223 4 13 0.000017380 0.000020492 -0.000089219 5 35 0.000003428 0.000003428 -0.000002637 6 35 -0.000003459 -0.000003443 -0.000002652 7 17 -0.000000166 -0.000000125 0.000046403 8 17 0.000000139 0.000000129 0.000046407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089223 RMS 0.000033033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041623 RMS 0.000023142 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= -4.09D-06 DEPred=-4.62D-06 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 4.40D-02 DXNew= 2.4000D+00 1.3189D-01 Trust test= 8.85D-01 RLast= 4.40D-02 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00277 0.04955 0.07148 0.08882 0.12464 Eigenvalues --- 0.13639 0.16755 0.17088 0.17393 0.17393 Eigenvalues --- 0.17451 0.17451 0.18372 0.20736 0.21451 Eigenvalues --- 2.57992 2.60302 2.84085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.35896637D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.65257 -3.18063 8.19410 -4.64802 -1.01803 Iteration 1 RMS(Cart)= 0.00162294 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57540 0.00001 0.00007 -0.00005 0.00003 4.57543 R2 4.57553 0.00000 0.00007 -0.00005 0.00002 4.57555 R3 4.57554 0.00000 0.00006 -0.00005 0.00002 4.57556 R4 4.57540 0.00001 0.00007 -0.00005 0.00003 4.57542 R5 4.41283 0.00000 0.00001 -0.00006 -0.00006 4.41277 R6 4.11937 -0.00004 -0.00035 0.00007 -0.00028 4.11910 R7 4.41283 0.00000 0.00001 -0.00006 -0.00006 4.41277 R8 4.11937 -0.00004 -0.00035 0.00007 -0.00028 4.11910 A1 1.65028 0.00002 0.00016 0.00002 0.00019 1.65047 A2 1.65028 0.00003 0.00016 0.00002 0.00019 1.65047 A3 1.49114 -0.00003 -0.00020 -0.00003 -0.00022 1.49093 A4 1.93279 -0.00002 0.00014 -0.00011 0.00002 1.93281 A5 1.91332 0.00004 0.00002 0.00016 0.00018 1.91350 A6 1.93276 -0.00002 0.00014 -0.00011 0.00003 1.93279 A7 1.91330 0.00004 0.00002 0.00016 0.00018 1.91348 A8 2.16389 -0.00002 -0.00013 -0.00006 -0.00019 2.16370 A9 1.49115 -0.00003 -0.00020 -0.00003 -0.00022 1.49093 A10 1.93276 -0.00002 0.00014 -0.00011 0.00003 1.93279 A11 1.91330 0.00004 0.00002 0.00016 0.00018 1.91348 A12 1.93279 -0.00002 0.00014 -0.00011 0.00002 1.93281 A13 1.91332 0.00004 0.00002 0.00016 0.00018 1.91350 A14 2.16388 -0.00002 -0.00013 -0.00006 -0.00019 2.16370 D1 0.01832 0.00003 0.00132 0.00021 0.00153 0.01984 D2 1.94629 0.00000 0.00140 0.00008 0.00147 1.94776 D3 -1.88797 -0.00001 0.00136 0.00004 0.00140 -1.88656 D4 -0.01832 -0.00003 -0.00132 -0.00021 -0.00153 -0.01984 D5 -1.94632 0.00000 -0.00140 -0.00008 -0.00147 -1.94779 D6 1.88799 0.00001 -0.00136 -0.00004 -0.00141 1.88659 D7 -0.01832 -0.00003 -0.00132 -0.00021 -0.00153 -0.01984 D8 -1.94632 0.00000 -0.00140 -0.00008 -0.00147 -1.94779 D9 1.88799 0.00001 -0.00136 -0.00004 -0.00141 1.88659 D10 0.01832 0.00003 0.00132 0.00021 0.00153 0.01984 D11 1.94629 0.00000 0.00140 0.00008 0.00147 1.94776 D12 -1.88797 -0.00001 0.00136 0.00004 0.00141 -1.88656 Item Value Threshold Converged? Maximum Force 0.000042 0.000015 NO RMS Force 0.000023 0.000010 NO Maximum Displacement 0.003494 0.000060 NO RMS Displacement 0.001623 0.000040 NO Predicted change in Energy=-7.626128D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.602872 2.342735 0.029450 2 17 0 0.719828 0.020135 0.029857 3 13 0 -1.699407 -0.076434 0.005706 4 13 0 0.816363 2.439299 0.005706 5 35 0 -2.514800 -0.891543 2.036371 6 35 0 1.631401 3.254765 2.036371 7 17 0 1.502854 3.125513 -1.945978 8 17 0 -2.385556 -0.762988 -1.945978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284723 0.000000 3 Al 2.421211 2.421282 0.000000 4 Al 2.421277 2.421210 3.557810 0.000000 5 Br 3.914065 3.914087 2.335138 5.129791 0.000000 6 Br 3.914084 3.914064 5.129792 2.335138 5.863690 7 Cl 3.763056 3.763034 4.931127 2.179732 6.938111 8 Cl 3.763034 3.763059 2.179731 4.931125 3.986520 6 7 8 6 Br 0.000000 7 Cl 3.986518 0.000000 8 Cl 6.938111 5.499106 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000018 0.443147 -1.642361 2 17 0 -0.000020 0.443147 1.642363 3 13 0 1.778906 0.467095 -0.000030 4 13 0 -1.778904 0.467094 0.000030 5 35 0 2.931845 -1.563571 0.000009 6 35 0 -2.931845 -1.563570 -0.000010 7 17 0 -2.749553 2.418778 -0.000006 8 17 0 2.749553 2.418779 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5014226 0.2251268 0.1757558 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 139.8273168720 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.15D-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\qloisomer4.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) = -90.4728550861 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 3.7537 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000000109 0.000003437 0.000028156 2 17 -0.000000439 -0.000003515 0.000028150 3 13 0.000003559 -0.000000043 -0.000038706 4 13 -0.000002992 0.000000121 -0.000038743 5 35 0.000002848 0.000002859 0.000004226 6 35 -0.000002853 -0.000002855 0.000004256 7 17 0.000007837 0.000007849 0.000006329 8 17 -0.000007850 -0.000007854 0.000006332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038743 RMS 0.000014470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024109 RMS 0.000012641 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= -1.28D-07 DEPred=-7.63D-08 R= 1.68D+00 Trust test= 1.68D+00 RLast= 5.14D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00270 0.05170 0.06919 0.08882 0.10096 Eigenvalues --- 0.12440 0.13480 0.16756 0.17088 0.17392 Eigenvalues --- 0.17392 0.17449 0.17449 0.19352 0.20737 Eigenvalues --- 2.57982 2.60309 2.84074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.64264611D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.15595 -1.33623 0.74297 -2.61892 2.05623 Iteration 1 RMS(Cart)= 0.00028733 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57543 0.00000 -0.00002 0.00005 0.00003 4.57546 R2 4.57555 0.00000 -0.00002 0.00005 0.00003 4.57558 R3 4.57556 0.00000 -0.00002 0.00005 0.00003 4.57559 R4 4.57542 0.00000 -0.00002 0.00005 0.00003 4.57546 R5 4.41277 0.00000 0.00001 0.00002 0.00004 4.41281 R6 4.11910 0.00000 -0.00021 0.00013 -0.00008 4.11901 R7 4.41277 0.00000 0.00001 0.00003 0.00004 4.41281 R8 4.11910 0.00000 -0.00021 0.00013 -0.00008 4.11901 A1 1.65047 0.00000 -0.00002 0.00004 0.00002 1.65049 A2 1.65047 0.00000 -0.00002 0.00004 0.00002 1.65049 A3 1.49093 0.00000 0.00000 -0.00004 -0.00004 1.49089 A4 1.93281 -0.00002 -0.00021 -0.00002 -0.00024 1.93258 A5 1.91350 0.00002 0.00026 0.00006 0.00032 1.91382 A6 1.93279 -0.00002 -0.00021 -0.00002 -0.00023 1.93255 A7 1.91348 0.00002 0.00026 0.00006 0.00032 1.91380 A8 2.16370 -0.00001 -0.00007 -0.00004 -0.00010 2.16359 A9 1.49093 0.00000 0.00000 -0.00004 -0.00004 1.49089 A10 1.93279 -0.00002 -0.00021 -0.00002 -0.00024 1.93255 A11 1.91348 0.00002 0.00026 0.00006 0.00032 1.91380 A12 1.93281 -0.00002 -0.00021 -0.00002 -0.00024 1.93258 A13 1.91350 0.00002 0.00026 0.00006 0.00032 1.91382 A14 2.16370 -0.00001 -0.00007 -0.00004 -0.00010 2.16359 D1 0.01984 0.00002 0.00053 0.00005 0.00058 0.02043 D2 1.94776 0.00000 0.00030 0.00001 0.00030 1.94807 D3 -1.88656 -0.00001 0.00025 -0.00001 0.00024 -1.88632 D4 -0.01984 -0.00002 -0.00053 -0.00005 -0.00058 -0.02043 D5 -1.94779 0.00000 -0.00030 -0.00001 -0.00030 -1.94810 D6 1.88659 0.00001 -0.00025 0.00001 -0.00024 1.88635 D7 -0.01984 -0.00002 -0.00053 -0.00005 -0.00058 -0.02043 D8 -1.94779 0.00000 -0.00030 -0.00001 -0.00030 -1.94810 D9 1.88659 0.00001 -0.00025 0.00001 -0.00024 1.88634 D10 0.01984 0.00002 0.00053 0.00005 0.00058 0.02043 D11 1.94776 0.00000 0.00030 0.00001 0.00030 1.94807 D12 -1.88656 -0.00001 0.00025 -0.00001 0.00024 -1.88632 Item Value Threshold Converged? Maximum Force 0.000024 0.000015 NO RMS Force 0.000013 0.000010 NO Maximum Displacement 0.000968 0.000060 NO RMS Displacement 0.000287 0.000040 NO Predicted change in Energy=-1.978290D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.602857 2.342722 0.029962 2 17 0 0.719813 0.020148 0.030369 3 13 0 -1.699429 -0.076457 0.005515 4 13 0 0.816385 2.439322 0.005515 5 35 0 -2.514893 -0.891636 2.036146 6 35 0 1.631495 3.254858 2.036146 7 17 0 1.502943 3.125602 -1.946074 8 17 0 -2.385645 -0.763077 -1.946074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284684 0.000000 3 Al 2.421229 2.421298 0.000000 4 Al 2.421294 2.421228 3.557874 0.000000 5 Br 3.913778 3.913798 2.335158 5.129928 0.000000 6 Br 3.913796 3.913777 5.129929 2.335158 5.863953 7 Cl 3.763458 3.763437 4.931234 2.179689 6.938248 8 Cl 3.763438 3.763461 2.179689 4.931233 3.986391 6 7 8 6 Br 0.000000 7 Cl 3.986390 0.000000 8 Cl 6.938248 5.499358 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000017 0.442595 -1.642341 2 17 0 -0.000019 0.442595 1.642343 3 13 0 1.778938 0.467245 -0.000030 4 13 0 -1.778936 0.467245 0.000029 5 35 0 2.931976 -1.563386 0.000009 6 35 0 -2.931976 -1.563385 -0.000009 7 17 0 -2.749679 2.418834 -0.000006 8 17 0 2.749679 2.418835 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5014738 0.2251096 0.1757511 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 139.8260163117 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.15D-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\qloisomer4.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) = -90.4728551321 A.U. after 5 cycles NFock= 5 Conv=0.94D-08 -V/T= 3.7537 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000959 0.000002220 0.000004941 2 17 -0.000001421 -0.000002318 0.000004936 3 13 0.000005549 0.000002107 -0.000001676 4 13 -0.000005071 -0.000001989 -0.000001663 5 35 0.000000319 0.000000344 0.000002067 6 35 -0.000000334 -0.000000359 0.000002044 7 17 0.000003774 0.000003753 -0.000005325 8 17 -0.000003775 -0.000003759 -0.000005325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005549 RMS 0.000003259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007141 RMS 0.000003074 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= -4.60D-08 DEPred=-1.98D-08 R= 2.32D+00 Trust test= 2.32D+00 RLast= 1.62D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 0 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00261 0.05029 0.05824 0.07034 0.08882 Eigenvalues --- 0.12489 0.12928 0.16756 0.17088 0.17392 Eigenvalues --- 0.17392 0.17448 0.17448 0.18569 0.20737 Eigenvalues --- 2.57980 2.60309 2.84055 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: 1.44193 -0.75497 0.33499 -0.03022 0.00828 Iteration 1 RMS(Cart)= 0.00015599 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57546 0.00000 0.00001 -0.00001 0.00000 4.57546 R2 4.57558 0.00000 0.00001 -0.00001 0.00000 4.57558 R3 4.57559 0.00000 0.00001 -0.00002 0.00000 4.57559 R4 4.57546 0.00000 0.00001 -0.00001 0.00000 4.57546 R5 4.41281 0.00000 0.00002 0.00000 0.00002 4.41283 R6 4.11901 0.00001 0.00003 0.00001 0.00004 4.11905 R7 4.41281 0.00000 0.00002 0.00000 0.00002 4.41283 R8 4.11901 0.00001 0.00003 0.00001 0.00004 4.11905 A1 1.65049 0.00000 -0.00001 0.00001 -0.00001 1.65049 A2 1.65049 0.00000 -0.00001 0.00001 -0.00001 1.65049 A3 1.49089 0.00000 0.00001 -0.00001 0.00001 1.49090 A4 1.93258 0.00000 -0.00007 0.00000 -0.00007 1.93251 A5 1.91382 0.00000 0.00008 0.00000 0.00008 1.91390 A6 1.93255 0.00000 -0.00007 0.00000 -0.00007 1.93248 A7 1.91380 0.00000 0.00008 0.00000 0.00008 1.91388 A8 2.16359 0.00000 -0.00002 0.00001 -0.00002 2.16358 A9 1.49089 0.00000 0.00001 -0.00001 0.00001 1.49090 A10 1.93255 0.00000 -0.00007 0.00000 -0.00007 1.93248 A11 1.91380 0.00000 0.00008 0.00000 0.00008 1.91388 A12 1.93258 0.00000 -0.00007 0.00000 -0.00007 1.93251 A13 1.91382 0.00000 0.00008 0.00000 0.00008 1.91390 A14 2.16359 0.00000 -0.00002 0.00001 -0.00002 2.16357 D1 0.02043 0.00000 -0.00001 0.00000 -0.00001 0.02042 D2 1.94807 0.00000 -0.00008 0.00000 -0.00008 1.94799 D3 -1.88632 0.00000 -0.00010 0.00000 -0.00010 -1.88642 D4 -0.02043 0.00000 0.00001 0.00000 0.00001 -0.02042 D5 -1.94810 0.00000 0.00008 0.00000 0.00008 -1.94801 D6 1.88635 0.00000 0.00010 0.00000 0.00010 1.88644 D7 -0.02043 0.00000 0.00001 0.00000 0.00001 -0.02042 D8 -1.94810 0.00000 0.00008 0.00000 0.00008 -1.94801 D9 1.88634 0.00000 0.00010 0.00000 0.00010 1.88644 D10 0.02043 0.00000 -0.00001 0.00000 -0.00001 0.02042 D11 1.94807 0.00000 -0.00008 0.00000 -0.00008 1.94799 D12 -1.88632 0.00000 -0.00010 0.00000 -0.00010 -1.88642 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000323 0.000060 NO RMS Displacement 0.000156 0.000040 NO Predicted change in Energy=-1.821406D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.602860 2.342725 0.029898 2 17 0 0.719816 0.020145 0.030304 3 13 0 -1.699425 -0.076454 0.005461 4 13 0 0.816381 2.439319 0.005461 5 35 0 -2.514746 -0.891489 2.036221 6 35 0 1.631348 3.254711 2.036220 7 17 0 1.503114 3.125773 -1.946029 8 17 0 -2.385815 -0.763248 -1.946030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284692 0.000000 3 Al 2.421229 2.421296 0.000000 4 Al 2.421292 2.421228 3.557864 0.000000 5 Br 3.913696 3.913716 2.335170 5.129784 0.000000 6 Br 3.913713 3.913695 5.129785 2.335170 5.863538 7 Cl 3.763578 3.763559 4.931412 2.179709 6.938293 8 Cl 3.763559 3.763582 2.179709 4.931411 3.986401 6 7 8 6 Br 0.000000 7 Cl 3.986400 0.000000 8 Cl 6.938293 5.499841 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000017 0.442678 -1.642345 2 17 0 -0.000019 0.442679 1.642347 3 13 0 1.778933 0.467319 -0.000029 4 13 0 -1.778931 0.467319 0.000029 5 35 0 2.931769 -1.563441 0.000009 6 35 0 -2.931769 -1.563441 -0.000009 7 17 0 -2.749920 2.418809 -0.000006 8 17 0 2.749920 2.418810 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5014597 0.2251195 0.1757555 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 139.8253117166 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.15D-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\qloisomer4.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) = -90.4728551342 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 3.7537 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000001334 0.000001792 0.000000002 2 17 -0.000001793 -0.000001888 -0.000000003 3 13 0.000001870 -0.000001528 0.000000200 4 13 -0.000001417 0.000001623 0.000000170 5 35 -0.000000030 -0.000000004 0.000000057 6 35 0.000000037 0.000000010 0.000000081 7 17 0.000000105 0.000000081 -0.000000254 8 17 -0.000000107 -0.000000085 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001888 RMS 0.000000968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001789 RMS 0.000000573 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= -2.11D-09 DEPred=-1.82D-09 R= 1.16D+00 Trust test= 1.16D+00 RLast= 3.38D-04 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 0 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00258 0.04816 0.05866 0.06942 0.08882 Eigenvalues --- 0.12261 0.12740 0.16756 0.16911 0.17088 Eigenvalues --- 0.17393 0.17393 0.17448 0.17449 0.20737 Eigenvalues --- 2.57979 2.60308 2.83784 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: 0.98982 0.02305 -0.02657 0.01471 -0.00102 Iteration 1 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57546 0.00000 0.00000 0.00000 0.00000 4.57546 R2 4.57558 0.00000 0.00000 0.00000 0.00000 4.57558 R3 4.57559 0.00000 0.00000 0.00000 0.00000 4.57559 R4 4.57546 0.00000 0.00000 0.00000 0.00000 4.57546 R5 4.41283 0.00000 0.00000 0.00000 0.00000 4.41283 R6 4.11905 0.00000 0.00000 0.00000 0.00000 4.11906 R7 4.41283 0.00000 0.00000 0.00000 0.00000 4.41283 R8 4.11905 0.00000 0.00000 0.00000 0.00000 4.11906 A1 1.65049 0.00000 0.00000 0.00000 0.00000 1.65049 A2 1.65049 0.00000 0.00000 0.00000 0.00000 1.65049 A3 1.49090 0.00000 0.00000 0.00000 0.00000 1.49090 A4 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A5 1.91390 0.00000 0.00000 0.00000 0.00000 1.91390 A6 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A7 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A8 2.16358 0.00000 0.00000 0.00000 0.00000 2.16358 A9 1.49090 0.00000 0.00000 0.00000 0.00000 1.49090 A10 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A11 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A12 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A13 1.91390 0.00000 0.00000 0.00000 0.00000 1.91390 A14 2.16357 0.00000 0.00000 0.00000 0.00000 2.16358 D1 0.02042 0.00000 0.00000 0.00000 0.00000 0.02041 D2 1.94799 0.00000 0.00000 0.00000 0.00000 1.94798 D3 -1.88642 0.00000 0.00000 0.00000 0.00000 -1.88642 D4 -0.02042 0.00000 0.00000 0.00000 0.00000 -0.02042 D5 -1.94801 0.00000 0.00000 0.00000 0.00000 -1.94801 D6 1.88644 0.00000 0.00000 0.00000 0.00000 1.88645 D7 -0.02042 0.00000 0.00000 0.00000 0.00000 -0.02042 D8 -1.94801 0.00000 0.00000 0.00000 0.00000 -1.94801 D9 1.88644 0.00000 0.00000 0.00000 0.00000 1.88645 D10 0.02042 0.00000 0.00000 0.00000 0.00000 0.02041 D11 1.94799 0.00000 0.00000 0.00000 0.00000 1.94798 D12 -1.88642 0.00000 0.00000 0.00000 0.00000 -1.88642 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000007 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-3.082294D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4212 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4213 -DE/DX = 0.0 ! ! R3 R(2,3) 2.4213 -DE/DX = 0.0 ! ! R4 R(2,4) 2.4212 -DE/DX = 0.0 ! ! R5 R(3,5) 2.3352 -DE/DX = 0.0 ! ! R6 R(3,8) 2.1797 -DE/DX = 0.0 ! ! R7 R(4,6) 2.3352 -DE/DX = 0.0 ! ! R8 R(4,7) 2.1797 -DE/DX = 0.0 ! ! A1 A(3,1,4) 94.566 -DE/DX = 0.0 ! ! A2 A(3,2,4) 94.5659 -DE/DX = 0.0 ! ! A3 A(1,3,2) 85.4221 -DE/DX = 0.0 ! ! A4 A(1,3,5) 110.7247 -DE/DX = 0.0 ! ! A5 A(1,3,8) 109.6585 -DE/DX = 0.0 ! ! A6 A(2,3,5) 110.7232 -DE/DX = 0.0 ! ! A7 A(2,3,8) 109.657 -DE/DX = 0.0 ! ! A8 A(5,3,8) 123.9638 -DE/DX = 0.0 ! ! A9 A(1,4,2) 85.4222 -DE/DX = 0.0 ! ! A10 A(1,4,6) 110.7232 -DE/DX = 0.0 ! ! A11 A(1,4,7) 109.657 -DE/DX = 0.0 ! ! A12 A(2,4,6) 110.7247 -DE/DX = 0.0 ! ! A13 A(2,4,7) 109.6585 -DE/DX = 0.0 ! ! A14 A(6,4,7) 123.9637 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 1.1698 -DE/DX = 0.0 ! ! D2 D(4,1,3,5) 111.6113 -DE/DX = 0.0 ! ! D3 D(4,1,3,8) -108.0837 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) -1.1699 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -111.6129 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 108.0852 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -1.1699 -DE/DX = 0.0 ! ! D8 D(4,2,3,5) -111.6129 -DE/DX = 0.0 ! ! D9 D(4,2,3,8) 108.0852 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 1.1698 -DE/DX = 0.0 ! ! D11 D(3,2,4,6) 111.6114 -DE/DX = 0.0 ! ! D12 D(3,2,4,7) -108.0838 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.602860 2.342725 0.029898 2 17 0 0.719816 0.020145 0.030304 3 13 0 -1.699425 -0.076454 0.005461 4 13 0 0.816381 2.439319 0.005461 5 35 0 -2.514746 -0.891489 2.036221 6 35 0 1.631348 3.254711 2.036220 7 17 0 1.503114 3.125773 -1.946029 8 17 0 -2.385815 -0.763248 -1.946030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284692 0.000000 3 Al 2.421229 2.421296 0.000000 4 Al 2.421292 2.421228 3.557864 0.000000 5 Br 3.913696 3.913716 2.335170 5.129784 0.000000 6 Br 3.913713 3.913695 5.129785 2.335170 5.863538 7 Cl 3.763578 3.763559 4.931412 2.179709 6.938293 8 Cl 3.763559 3.763582 2.179709 4.931411 3.986401 6 7 8 6 Br 0.000000 7 Cl 3.986400 0.000000 8 Cl 6.938293 5.499841 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000017 0.442678 -1.642345 2 17 0 -0.000019 0.442679 1.642347 3 13 0 1.778933 0.467319 -0.000029 4 13 0 -1.778931 0.467319 0.000029 5 35 0 2.931769 -1.563441 0.000009 6 35 0 -2.931769 -1.563441 -0.000009 7 17 0 -2.749920 2.418809 -0.000006 8 17 0 2.749920 2.418810 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5014597 0.2251195 0.1757555 ********************************************************************** 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 -- -0.90659 -0.88172 -0.84348 -0.84188 -0.79858 Alpha occ. eigenvalues -- -0.79790 -0.52162 -0.49907 -0.46335 -0.43823 Alpha occ. eigenvalues -- -0.43299 -0.41993 -0.40335 -0.40243 -0.39917 Alpha occ. eigenvalues -- -0.38345 -0.36303 -0.35852 -0.35778 -0.35648 Alpha occ. eigenvalues -- -0.33651 -0.33558 -0.33413 -0.33364 Alpha virt. eigenvalues -- -0.12035 -0.09743 -0.06994 -0.01255 -0.01242 Alpha virt. eigenvalues -- -0.00657 0.01556 0.02830 0.14261 0.14944 Alpha virt. eigenvalues -- 0.16004 0.16283 0.19033 0.19590 0.48485 Alpha virt. eigenvalues -- 0.48585 0.49774 0.50770 0.52377 0.54285 Alpha virt. eigenvalues -- 0.60860 0.63193 0.69006 0.69564 0.69660 Alpha virt. eigenvalues -- 0.70515 0.74058 0.74174 0.75257 0.76353 Alpha virt. eigenvalues -- 0.79932 0.80205 3.53472 6.25452 6.74733 Alpha virt. eigenvalues -- 6.86106 8.39212 9.82218 18.72414 18.98667 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 7.206387 -0.043814 0.121545 0.121534 -0.015117 -0.015116 2 Cl -0.043814 7.206387 0.121534 0.121545 -0.015116 -0.015117 3 Al 0.121545 0.121534 1.264543 -0.068103 0.351337 -0.003604 4 Al 0.121534 0.121545 -0.068103 1.264543 -0.003604 0.351337 5 Br -0.015117 -0.015116 0.351337 -0.003604 6.935211 0.000015 6 Br -0.015116 -0.015117 -0.003604 0.351337 0.000015 6.935212 7 Cl -0.012971 -0.012972 -0.002889 0.315130 0.000000 -0.013947 8 Cl -0.012972 -0.012971 0.315130 -0.002889 -0.013947 0.000000 7 8 1 Cl -0.012971 -0.012972 2 Cl -0.012972 -0.012971 3 Al -0.002889 0.315130 4 Al 0.315130 -0.002889 5 Br 0.000000 -0.013947 6 Br -0.013947 0.000000 7 Cl 7.039901 0.000001 8 Cl 0.000001 7.039901 Mulliken charges: 1 1 Cl -0.349477 2 Cl -0.349477 3 Al 0.900507 4 Al 0.900507 5 Br -0.238778 6 Br -0.238779 7 Cl -0.312252 8 Cl -0.312252 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.349477 2 Cl -0.349477 3 Al 0.900507 4 Al 0.900507 5 Br -0.238778 6 Br -0.238779 7 Cl -0.312252 8 Cl -0.312252 Electronic spatial extent (au): = 1688.8694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.9631 Z= 0.0000 Tot= 0.9631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.5279 YY= -116.7764 ZZ= -104.9379 XY= 0.0000 XZ= -0.0005 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7805 YY= -5.0290 ZZ= 6.8095 XY= 0.0000 XZ= -0.0005 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -122.6809 ZZZ= 0.0000 XYY= 0.0001 XXY= -46.5793 XXZ= 0.0000 XZZ= 0.0000 YZZ= -31.8397 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3435.2992 YYYY= -1562.1641 ZZZZ= -554.5779 XXXY= 0.0000 XXXZ= -0.0013 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0012 ZZZY= 0.0000 XXYY= -893.3868 XXZZ= -616.6257 YYZZ= -345.0556 XXYZ= 0.0000 YYXZ= 0.0008 ZZXY= 0.0000 N-N= 1.398253117166D+02 E-N=-4.584026803861D+02 KE= 3.285451551250D+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 4||0,1|Cl,-1.6028598145,2.3427252788,0.029897819|Cl,0.71981596 89,0.0201451408,0.0303043347|Al,-1.6994250882,-0.0764538913,0.00546067 26|Al,0.816381499,2.4393191764,0.0054607171|Br,-2.5147464221,-0.891489 3854,2.0362209671|Br,1.6313481839,3.2547113732,2.0362202906|Cl,1.50311 35903,3.1257726969,-1.9460294238|Cl,-2.3858151273,-0.7632477594,-1.946 0298473||Version=EM64W-G09RevD.01|State=1-A|HF=-90.4728551|RMSD=3.244e -009|RMSF=9.681e-007|Dipole=-0.0000419,0.0000273,0.3789147|Quadrupole= 1.8698891,1.8690258,-3.7389149,-3.1932038,0.0007752,-0.0007669|PG=C01 [X(Al2Br2Cl4)]||@ THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI Job cpu time: 0 days 0 hours 3 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 04 14:47:20 2014.