Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4244. 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\qloal2cl4br2o ptimisation2.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=tight b3lyp/lanl2dz geom=connectivity int=ultrafine --------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- Al2cl4br2 optimisation ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0.82187 2.73991 0. Al -0.72131 1.19672 0. Cl -1.58763 0.33071 1.8754 Cl -1.58763 0.33005 -1.87509 Cl 1.68786 3.60626 1.8754 Cl 1.68852 3.60626 -1.87509 Br -0.72135 2.73991 -0.00027 Br 0.82194 1.19672 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 2.24 estimate D2E/DX2 ! ! R2 R(1,6) 2.24 estimate D2E/DX2 ! ! R3 R(1,7) 1.5432 estimate D2E/DX2 ! ! R4 R(1,8) 1.5432 estimate D2E/DX2 ! ! R5 R(2,3) 2.24 estimate D2E/DX2 ! ! R6 R(2,4) 2.24 estimate D2E/DX2 ! ! R7 R(2,7) 1.5432 estimate D2E/DX2 ! ! R8 R(2,8) 1.5432 estimate D2E/DX2 ! ! A1 A(5,1,6) 113.6834 estimate D2E/DX2 ! ! A2 A(5,1,7) 112.7523 estimate D2E/DX2 ! ! A3 A(5,1,8) 112.7523 estimate D2E/DX2 ! ! A4 A(6,1,7) 112.7523 estimate D2E/DX2 ! ! A5 A(6,1,8) 112.7523 estimate D2E/DX2 ! ! A6 A(7,1,8) 90.0022 estimate D2E/DX2 ! ! A7 A(3,2,4) 113.6836 estimate D2E/DX2 ! ! A8 A(3,2,7) 112.7523 estimate D2E/DX2 ! ! A9 A(3,2,8) 112.7523 estimate D2E/DX2 ! ! A10 A(4,2,7) 112.7523 estimate D2E/DX2 ! ! A11 A(4,2,8) 112.7523 estimate D2E/DX2 ! ! A12 A(7,2,8) 90.0016 estimate D2E/DX2 ! ! A13 A(1,7,2) 89.9985 estimate D2E/DX2 ! ! A14 A(1,8,2) 89.9977 estimate D2E/DX2 ! ! D1 D(5,1,7,2) -114.7865 estimate D2E/DX2 ! ! D2 D(6,1,7,2) 114.8066 estimate D2E/DX2 ! ! D3 D(8,1,7,2) 0.01 estimate D2E/DX2 ! ! D4 D(5,1,8,2) 114.7865 estimate D2E/DX2 ! ! D5 D(6,1,8,2) -114.8066 estimate D2E/DX2 ! ! D6 D(7,1,8,2) -0.01 estimate D2E/DX2 ! ! D7 D(3,2,7,1) 114.7863 estimate D2E/DX2 ! ! D8 D(4,2,7,1) -114.8064 estimate D2E/DX2 ! ! D9 D(8,2,7,1) -0.01 estimate D2E/DX2 ! ! D10 D(3,2,8,1) -114.7863 estimate D2E/DX2 ! ! D11 D(4,2,8,1) 114.8064 estimate D2E/DX2 ! ! D12 D(7,2,8,1) 0.01 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.821875 2.739911 0.000000 2 13 0 -0.721311 1.196721 0.000000 3 17 0 -1.587629 0.330708 1.875398 4 17 0 -1.587629 0.330052 -1.875094 5 17 0 1.687859 3.606260 1.875396 6 17 0 1.688515 3.606260 -1.875093 7 35 0 -0.721354 2.739908 -0.000270 8 35 0 0.821936 1.196721 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182397 0.000000 3 Cl 3.889355 2.240000 0.000000 4 Cl 3.889615 2.240000 3.750492 0.000000 5 Cl 2.240000 3.889356 4.632284 5.960582 0.000000 6 Cl 2.240000 3.889616 5.960582 4.633212 3.750489 7 Br 1.543229 1.543187 3.173768 3.173768 3.173799 8 Br 1.543190 1.543247 3.173814 3.173814 3.173769 6 7 8 6 Cl 0.000000 7 Br 3.173799 0.000000 8 Br 3.173769 2.182469 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.091196 -0.000005 0.000000 2 13 0 -1.091201 -0.000005 -0.000003 3 17 0 -2.316144 1.875392 0.000011 4 17 0 -2.316608 -1.875100 0.000011 5 17 0 2.316141 1.875391 -0.000022 6 17 0 2.316604 -1.875098 -0.000022 7 35 0 -0.000031 -0.000140 -1.091228 8 35 0 0.000036 -0.000140 1.091240 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7433915 0.5040084 0.3867755 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 173.2213216189 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1146. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.45D-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) = -88.2494119730 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 3.4533 ********************************************************************** 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 -- -1.32405 -1.03677 -0.85223 -0.83881 -0.83607 Alpha occ. eigenvalues -- -0.82973 -0.71016 -0.67759 -0.63080 -0.62216 Alpha occ. eigenvalues -- -0.51085 -0.44534 -0.42405 -0.42280 -0.40896 Alpha occ. eigenvalues -- -0.37516 -0.36621 -0.36101 -0.35398 -0.34922 Alpha occ. eigenvalues -- -0.34815 -0.34230 -0.34170 -0.34000 Alpha virt. eigenvalues -- -0.05675 -0.01847 -0.00070 0.00007 0.04132 Alpha virt. eigenvalues -- 0.05530 0.06222 0.10093 0.11410 0.11784 Alpha virt. eigenvalues -- 0.14634 0.16159 0.30773 0.32527 0.36131 Alpha virt. eigenvalues -- 0.41761 0.45459 0.49454 0.50066 0.61331 Alpha virt. eigenvalues -- 0.65285 0.69738 0.70198 0.70406 0.71852 Alpha virt. eigenvalues -- 0.73907 0.74284 0.78287 0.79314 0.80445 Alpha virt. eigenvalues -- 0.83430 0.83473 7.41644 7.91139 7.92443 Alpha virt. eigenvalues -- 8.99507 9.33697 10.72843 19.63178 20.03545 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 3.584820 -1.745372 -0.021670 -0.021667 0.378257 0.378253 2 Al -1.745372 3.584810 0.378255 0.378252 -0.021670 -0.021668 3 Cl -0.021670 0.378255 7.034496 -0.014307 0.000160 -0.000028 4 Cl -0.021667 0.378252 -0.014307 7.034505 -0.000028 0.000160 5 Cl 0.378257 -0.021670 0.000160 -0.000028 7.034497 -0.014307 6 Cl 0.378253 -0.021668 -0.000028 0.000160 -0.014307 7.034506 7 Br 0.175307 0.175254 -0.056159 -0.056157 -0.056156 -0.056154 8 Br 0.175243 0.175312 -0.056155 -0.056153 -0.056160 -0.056158 7 8 1 Al 0.175307 0.175243 2 Al 0.175254 0.175312 3 Cl -0.056159 -0.056155 4 Cl -0.056157 -0.056153 5 Cl -0.056156 -0.056160 6 Cl -0.056154 -0.056158 7 Br 7.406027 -0.964333 8 Br -0.964333 7.406039 Mulliken charges: 1 1 Al 0.096829 2 Al 0.096827 3 Cl -0.264592 4 Cl -0.264604 5 Cl -0.264592 6 Cl -0.264604 7 Br 0.432372 8 Br 0.432365 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.096829 2 Al 0.096827 3 Cl -0.264592 4 Cl -0.264604 5 Cl -0.264592 6 Cl -0.264604 7 Br 0.432372 8 Br 0.432365 Electronic spatial extent (au): = 1221.6675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0011 Z= 0.0000 Tot= 0.0011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -123.4325 YY= -115.2362 ZZ= -95.5700 XY= 0.0000 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0196 YY= -3.8233 ZZ= 15.8429 XY= 0.0000 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0179 ZZZ= 0.0002 XYY= 0.0000 XXY= 0.0031 XXZ= 0.0003 XZZ= 0.0000 YZZ= -0.0033 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2060.6306 YYYY= -1215.9200 ZZZZ= -332.7673 XXXY= 0.0000 XXXZ= 0.0051 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0025 ZZZY= 0.0000 XXYY= -600.0406 XXZZ= -361.8777 YYZZ= -251.4413 XXYZ= 0.0000 YYXZ= 0.0019 ZZXY= 0.0000 N-N= 1.732213216189D+02 E-N=-5.202879019397D+02 KE= 3.597225732089D+01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1146. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 1.015060097 1.015246339 0.000161906 2 13 -1.015007128 -1.015255425 0.000161938 3 17 -0.001078163 -0.001081187 -0.008327919 4 17 -0.001077140 -0.001077250 0.008329094 5 17 0.001080065 0.001079795 -0.008327635 6 17 0.001076129 0.001078773 0.008328807 7 35 -1.210438484 1.210555629 -0.000374881 8 35 1.210384624 -1.210546674 0.000048690 ------------------------------------------------------------------- Cartesian Forces: Max 1.210555629 RMS 0.644961322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.113987363 RMS 0.384702484 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.11574 0.16588 0.17088 0.17088 0.17088 Eigenvalues --- 0.17088 0.18935 0.18935 0.18935 0.18935 Eigenvalues --- 0.19829 0.20184 0.20571 0.25000 1.07117 Eigenvalues --- 1.12437 1.32981 1.33015 RFO step: Lambda=-1.68302917D+00 EMin= 1.15742810D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.04634761 RMS(Int)= 0.00045456 Iteration 2 RMS(Cart)= 0.00065946 RMS(Int)= 0.00001711 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.00614 0.00000 -0.00132 -0.00132 4.23166 R2 4.23299 -0.00614 0.00000 -0.00132 -0.00132 4.23166 R3 2.91628 1.11383 0.00000 0.14771 0.14771 3.06399 R4 2.91621 1.11398 0.00000 0.14772 0.14772 3.06393 R5 4.23299 -0.00614 0.00000 -0.00132 -0.00132 4.23166 R6 4.23299 -0.00614 0.00000 -0.00132 -0.00132 4.23166 R7 2.91620 1.11399 0.00000 0.14772 0.14772 3.06392 R8 2.91631 1.11378 0.00000 0.14771 0.14771 3.06402 A1 1.98415 -0.00901 0.00000 -0.00217 -0.00222 1.98193 A2 1.96790 -0.02252 0.00000 -0.00458 -0.00460 1.96330 A3 1.96790 -0.02252 0.00000 -0.00458 -0.00460 1.96330 A4 1.96790 -0.02251 0.00000 -0.00458 -0.00460 1.96330 A5 1.96790 -0.02251 0.00000 -0.00458 -0.00460 1.96330 A6 1.57083 0.12116 0.00000 0.02517 0.02516 1.59600 A7 1.98415 -0.00901 0.00000 -0.00217 -0.00222 1.98193 A8 1.96790 -0.02252 0.00000 -0.00458 -0.00460 1.96330 A9 1.96790 -0.02253 0.00000 -0.00458 -0.00460 1.96330 A10 1.96790 -0.02251 0.00000 -0.00458 -0.00460 1.96330 A11 1.96790 -0.02251 0.00000 -0.00458 -0.00460 1.96330 A12 1.57082 0.12117 0.00000 0.02517 0.02516 1.59599 A13 1.57077 -0.12118 0.00000 -0.02517 -0.02517 1.54561 A14 1.57076 -0.12115 0.00000 -0.02517 -0.02516 1.54559 D1 -2.00340 -0.02682 0.00000 -0.00570 -0.00568 -2.00908 D2 2.00375 0.02680 0.00000 0.00569 0.00568 2.00943 D3 0.00017 -0.00001 0.00000 0.00000 0.00000 0.00017 D4 2.00340 0.02681 0.00000 0.00569 0.00568 2.00908 D5 -2.00375 -0.02680 0.00000 -0.00569 -0.00568 -2.00943 D6 -0.00017 0.00001 0.00000 0.00000 0.00000 -0.00017 D7 2.00340 0.02682 0.00000 0.00570 0.00568 2.00908 D8 -2.00375 -0.02681 0.00000 -0.00569 -0.00568 -2.00943 D9 -0.00017 0.00001 0.00000 0.00000 0.00000 -0.00017 D10 -2.00340 -0.02682 0.00000 -0.00570 -0.00568 -2.00908 D11 2.00375 0.02681 0.00000 0.00569 0.00568 2.00943 D12 0.00017 -0.00001 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 1.113987 0.000015 NO RMS Force 0.384702 0.000010 NO Maximum Displacement 0.093015 0.000060 NO RMS Displacement 0.046104 0.000040 NO Predicted change in Energy=-6.140776D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.850693 2.768731 0.000000 2 13 0 -0.750130 1.167902 0.000000 3 17 0 -1.617645 0.300689 1.873452 4 17 0 -1.617649 0.300030 -1.873145 5 17 0 1.717877 3.636278 1.873451 6 17 0 1.718536 3.636282 -1.873143 7 35 0 -0.770574 2.789130 -0.000283 8 35 0 0.871154 1.147501 0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.263909 0.000000 3 Cl 3.961533 2.239300 0.000000 4 Cl 3.961801 2.239300 3.746597 0.000000 5 Cl 2.239300 3.961535 4.717189 6.024390 0.000000 6 Cl 2.239300 3.961803 6.024390 4.718126 3.746594 7 Br 1.621395 1.621357 3.228119 3.228121 3.228147 8 Br 1.621360 1.621412 3.228161 3.228163 3.228120 6 7 8 6 Cl 0.000000 7 Br 3.228149 0.000000 8 Br 3.228122 2.321684 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.131952 -0.000004 0.000000 2 13 0 -1.131957 -0.000004 -0.000003 3 17 0 -2.358596 1.873448 0.000011 4 17 0 -2.359065 -1.873149 0.000011 5 17 0 2.358593 1.873447 -0.000021 6 17 0 2.359062 -1.873148 -0.000021 7 35 0 -0.000029 -0.000144 -1.160837 8 35 0 0.000034 -0.000144 1.160848 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7183265 0.4767211 0.3776338 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 169.4599819293 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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= 1.83D-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\qloal2cl4br2optimisation2.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) = -88.8346999618 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 3.5033 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 13 0.764230662 0.764360755 0.000120850 2 13 -0.764192530 -0.764368327 0.000120871 3 17 -0.000157450 -0.000160125 -0.008323243 4 17 -0.000156346 -0.000156108 0.008324129 5 17 0.000159252 0.000158709 -0.008323020 6 17 0.000155236 0.000157605 0.008323904 7 35 -0.912266973 0.912346343 -0.000281360 8 35 0.912228150 -0.912338851 0.000037868 ------------------------------------------------------------------- Cartesian Forces: Max 0.912346343 RMS 0.485882004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.839379941 RMS 0.289554295 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= -5.85D-01 DEPred=-6.14D-01 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0128D-01 Trust test= 9.53D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06067640 RMS(Int)= 0.03246141 Iteration 2 RMS(Cart)= 0.03108579 RMS(Int)= 0.00010779 Iteration 3 RMS(Cart)= 0.00005119 RMS(Int)= 0.00010290 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23166 -0.00684 -0.00265 0.00000 -0.00265 4.22902 R2 4.23166 -0.00684 -0.00265 0.00000 -0.00265 4.22902 R3 3.06399 0.83927 0.29543 0.00000 0.29543 3.35942 R4 3.06393 0.83937 0.29544 0.00000 0.29544 3.35936 R5 4.23166 -0.00684 -0.00265 0.00000 -0.00265 4.22902 R6 4.23166 -0.00684 -0.00265 0.00000 -0.00265 4.22902 R7 3.06392 0.83938 0.29544 0.00000 0.29544 3.35936 R8 3.06402 0.83923 0.29542 0.00000 0.29542 3.35945 A1 1.98193 -0.00773 -0.00444 0.00000 -0.00474 1.97719 A2 1.96330 -0.01526 -0.00921 0.00000 -0.00934 1.95396 A3 1.96330 -0.01526 -0.00921 0.00000 -0.00933 1.95396 A4 1.96330 -0.01525 -0.00920 0.00000 -0.00933 1.95397 A5 1.96330 -0.01525 -0.00920 0.00000 -0.00933 1.95397 A6 1.59600 0.08338 0.05033 0.00000 0.05030 1.64630 A7 1.98193 -0.00773 -0.00444 0.00000 -0.00474 1.97719 A8 1.96330 -0.01526 -0.00921 0.00000 -0.00933 1.95396 A9 1.96330 -0.01527 -0.00921 0.00000 -0.00934 1.95396 A10 1.96330 -0.01525 -0.00920 0.00000 -0.00933 1.95397 A11 1.96330 -0.01526 -0.00920 0.00000 -0.00933 1.95397 A12 1.59599 0.08339 0.05033 0.00000 0.05030 1.64629 A13 1.54561 -0.08340 -0.05033 0.00000 -0.05030 1.49530 A14 1.54559 -0.08338 -0.05033 0.00000 -0.05030 1.49529 D1 -2.00908 -0.01887 -0.01136 0.00000 -0.01128 -2.02037 D2 2.00943 0.01886 0.01136 0.00000 0.01128 2.02071 D3 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00017 D4 2.00908 0.01887 0.01136 0.00000 0.01128 2.02037 D5 -2.00943 -0.01886 -0.01136 0.00000 -0.01128 -2.02071 D6 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00017 D7 2.00908 0.01887 0.01136 0.00000 0.01128 2.02036 D8 -2.00943 -0.01886 -0.01136 0.00000 -0.01128 -2.02071 D9 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00017 D10 -2.00908 -0.01887 -0.01136 0.00000 -0.01128 -2.02037 D11 2.00943 0.01887 0.01136 0.00000 0.01128 2.02071 D12 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00017 Item Value Threshold Converged? Maximum Force 0.839380 0.000015 NO RMS Force 0.289554 0.000010 NO Maximum Displacement 0.190737 0.000060 NO RMS Displacement 0.090776 0.000040 NO Predicted change in Energy=-6.782622D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.904957 2.822999 0.000000 2 13 0 -0.804394 1.113635 0.000000 3 17 0 -1.674496 0.243833 1.869376 4 17 0 -1.674507 0.243168 -1.869060 5 17 0 1.774730 3.693133 1.869374 6 17 0 1.775395 3.693143 -1.869059 7 35 0 -0.871505 2.890063 -0.000309 8 35 0 0.972082 1.046568 0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.417397 0.000000 3 Cl 4.098810 2.237900 0.000000 4 Cl 4.099091 2.237900 3.738436 0.000000 5 Cl 2.237900 4.098811 4.877995 6.146168 0.000000 6 Cl 2.237900 4.099093 6.146168 4.878950 3.738433 7 Br 1.777728 1.777696 3.338121 3.338128 3.338143 8 Br 1.777699 1.777742 3.338154 3.338161 3.338122 6 7 8 6 Cl 0.000000 7 Br 3.338150 0.000000 8 Br 3.338129 2.607161 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.208696 -0.000002 -0.000001 2 13 0 -1.208701 -0.000002 -0.000002 3 17 0 -2.438998 1.869373 0.000011 4 17 0 -2.439476 -1.869063 0.000011 5 17 0 2.438996 1.869372 -0.000019 6 17 0 2.439474 -1.869061 -0.000019 7 35 0 -0.000025 -0.000150 -1.303576 8 35 0 0.000029 -0.000150 1.303585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6676638 0.4285438 0.3610368 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 162.7089372185 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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= 2.99D-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\qloal2cl4br2optimisation2.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) = -89.6034772952 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 3.5842 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 13 0.438150094 0.438211957 0.000067811 2 13 -0.438130800 -0.438216730 0.000067821 3 17 0.001454287 0.001452218 -0.007825537 4 17 0.001455367 0.001456037 0.007825700 5 17 -0.001452722 -0.001453578 -0.007825390 6 17 -0.001456539 -0.001454658 0.007825552 7 35 -0.509951944 0.509986972 -0.000157201 8 35 0.509932258 -0.509982219 0.000021244 ------------------------------------------------------------------- Cartesian Forces: Max 0.509986972 RMS 0.274507901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.473720799 RMS 0.162837094 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 1.68175. Iteration 1 RMS(Cart)= 0.06138943 RMS(Int)= 0.10104890 Iteration 2 RMS(Cart)= 0.06462173 RMS(Int)= 0.03243151 Iteration 3 RMS(Cart)= 0.03102776 RMS(Int)= 0.00031103 Iteration 4 RMS(Cart)= 0.00000439 RMS(Int)= 0.00031102 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22902 -0.00767 -0.00445 0.00000 -0.00445 4.22457 R2 4.22902 -0.00767 -0.00445 0.00000 -0.00445 4.22457 R3 3.35942 0.47367 0.49683 0.00000 0.49683 3.85625 R4 3.35936 0.47372 0.49685 0.00000 0.49685 3.85622 R5 4.22902 -0.00767 -0.00445 0.00000 -0.00445 4.22457 R6 4.22902 -0.00767 -0.00445 0.00000 -0.00445 4.22457 R7 3.35936 0.47372 0.49685 0.00000 0.49685 3.85621 R8 3.35945 0.47365 0.49682 0.00000 0.49682 3.85627 A1 1.97719 -0.00462 -0.00797 0.00000 -0.00884 1.96835 A2 1.95396 -0.00470 -0.01570 0.00000 -0.01610 1.93786 A3 1.95396 -0.00470 -0.01570 0.00000 -0.01609 1.93787 A4 1.95397 -0.00469 -0.01569 0.00000 -0.01609 1.93788 A5 1.95397 -0.00469 -0.01569 0.00000 -0.01609 1.93788 A6 1.64630 0.02811 0.08459 0.00000 0.08450 1.73079 A7 1.97719 -0.00462 -0.00797 0.00000 -0.00884 1.96835 A8 1.95396 -0.00470 -0.01570 0.00000 -0.01609 1.93787 A9 1.95396 -0.00470 -0.01570 0.00000 -0.01610 1.93786 A10 1.95397 -0.00469 -0.01569 0.00000 -0.01609 1.93788 A11 1.95397 -0.00470 -0.01569 0.00000 -0.01609 1.93788 A12 1.64629 0.02812 0.08460 0.00000 0.08450 1.73079 A13 1.49530 -0.02812 -0.08460 0.00000 -0.08450 1.41080 A14 1.49529 -0.02811 -0.08459 0.00000 -0.08450 1.41080 D1 -2.02037 -0.00708 -0.01898 0.00000 -0.01874 -2.03911 D2 2.02071 0.00707 0.01897 0.00000 0.01873 2.03944 D3 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00016 D4 2.02037 0.00708 0.01898 0.00000 0.01874 2.03910 D5 -2.02071 -0.00707 -0.01897 0.00000 -0.01873 -2.03944 D6 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00016 D7 2.02036 0.00708 0.01898 0.00000 0.01874 2.03910 D8 -2.02071 -0.00707 -0.01897 0.00000 -0.01873 -2.03944 D9 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00016 D10 -2.02037 -0.00708 -0.01898 0.00000 -0.01874 -2.03911 D11 2.02071 0.00707 0.01897 0.00000 0.01873 2.03944 D12 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00016 Item Value Threshold Converged? Maximum Force 0.473721 0.000015 NO RMS Force 0.162837 0.000010 NO Maximum Displacement 0.334147 0.000060 NO RMS Displacement 0.148602 0.000040 NO Predicted change in Energy=-3.234063D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.985793 2.903840 0.000000 2 13 0 -0.885230 1.032795 0.000000 3 17 0 -1.760239 0.158082 1.861962 4 17 0 -1.760260 0.157410 -1.861635 5 17 0 1.860477 3.778881 1.861960 6 17 0 1.861149 3.778902 -1.861634 7 35 0 -1.048323 3.066887 -0.000351 8 35 0 1.148896 0.869746 0.000034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.646041 0.000000 3 Cl 4.306597 2.235546 0.000000 4 Cl 4.306897 2.235545 3.723596 0.000000 5 Cl 2.235546 4.306599 5.120524 6.331662 0.000000 6 Cl 2.235545 4.306899 6.331662 5.121504 3.723594 7 Br 2.040640 2.040620 3.526496 3.526512 3.526507 8 Br 2.040622 2.040650 3.526515 3.526531 3.526497 6 7 8 6 Cl 0.000000 7 Br 3.526523 0.000000 8 Br 3.526513 3.107281 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.323019 0.000000 0.000001 2 13 0 -1.323022 0.000000 -0.000003 3 17 0 -2.560263 1.861962 0.000008 4 17 0 -2.560753 -1.861635 0.000008 5 17 0 2.560262 1.861960 -0.000013 6 17 0 2.560752 -1.861634 -0.000013 7 35 0 -0.000015 -0.000159 -1.553638 8 35 0 0.000017 -0.000159 1.553643 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5836899 0.3629311 0.3377399 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 153.1992738991 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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= 6.01D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloal2cl4br2optimisation2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000002 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) = -90.2016575455 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 3.6747 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 13 0.176530160 0.176546222 0.000025562 2 13 -0.176524133 -0.176548224 0.000025564 3 17 0.003730565 0.003729259 -0.006746058 4 17 0.003731383 0.003732437 0.006745004 5 17 -0.003729358 -0.003730459 -0.006745994 6 17 -0.003732535 -0.003731276 0.006744939 7 35 -0.177018379 0.177025983 -0.000055479 8 35 0.177012297 -0.177023941 0.000006464 ------------------------------------------------------------------- Cartesian Forces: Max 0.177025983 RMS 0.102123172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.172820222 RMS 0.059655736 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 0.99997. Iteration 1 RMS(Cart)= 0.06276296 RMS(Int)= 0.10109793 Iteration 2 RMS(Cart)= 0.06303923 RMS(Int)= 0.03248410 Iteration 3 RMS(Cart)= 0.03037583 RMS(Int)= 0.00039326 Iteration 4 RMS(Cart)= 0.00000365 RMS(Int)= 0.00039325 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22457 -0.00854 -0.00445 0.00000 -0.00445 4.22012 R2 4.22457 -0.00854 -0.00445 0.00000 -0.00445 4.22012 R3 3.85625 0.17281 0.49682 0.00000 0.49682 4.35307 R4 3.85622 0.17282 0.49684 0.00000 0.49684 4.35305 R5 4.22457 -0.00854 -0.00445 0.00000 -0.00445 4.22012 R6 4.22457 -0.00854 -0.00445 0.00000 -0.00445 4.22012 R7 3.85621 0.17282 0.49684 0.00000 0.49684 4.35305 R8 3.85627 0.17280 0.49681 0.00000 0.49681 4.35308 A1 1.96835 0.00103 -0.00884 0.00000 -0.00993 1.95842 A2 1.93786 0.00340 -0.01610 0.00000 -0.01661 1.92126 A3 1.93787 0.00340 -0.01609 0.00000 -0.01661 1.92126 A4 1.93788 0.00340 -0.01609 0.00000 -0.01660 1.92128 A5 1.93788 0.00340 -0.01609 0.00000 -0.01660 1.92128 A6 1.73079 -0.01638 0.08449 0.00000 0.08435 1.81514 A7 1.96835 0.00103 -0.00884 0.00000 -0.00993 1.95842 A8 1.93787 0.00340 -0.01609 0.00000 -0.01661 1.92126 A9 1.93786 0.00340 -0.01610 0.00000 -0.01661 1.92125 A10 1.93788 0.00340 -0.01609 0.00000 -0.01660 1.92128 A11 1.93788 0.00340 -0.01609 0.00000 -0.01660 1.92127 A12 1.73079 -0.01638 0.08450 0.00000 0.08435 1.81514 A13 1.41080 0.01637 -0.08450 0.00000 -0.08435 1.32645 A14 1.41080 0.01638 -0.08449 0.00000 -0.08435 1.32645 D1 -2.03911 0.00326 -0.01874 0.00000 -0.01844 -2.05755 D2 2.03944 -0.00326 0.01873 0.00000 0.01843 2.05788 D3 0.00016 0.00000 -0.00001 0.00000 -0.00001 0.00015 D4 2.03910 -0.00326 0.01874 0.00000 0.01844 2.05754 D5 -2.03944 0.00326 -0.01873 0.00000 -0.01843 -2.05787 D6 -0.00016 0.00000 0.00001 0.00000 0.00001 -0.00015 D7 2.03910 -0.00326 0.01874 0.00000 0.01844 2.05754 D8 -2.03944 0.00326 -0.01873 0.00000 -0.01843 -2.05787 D9 -0.00016 0.00000 0.00001 0.00000 0.00001 -0.00015 D10 -2.03911 0.00326 -0.01874 0.00000 -0.01844 -2.05755 D11 2.03944 -0.00326 0.01873 0.00000 0.01843 2.05788 D12 0.00016 0.00000 -0.00001 0.00000 -0.00001 0.00015 Item Value Threshold Converged? Maximum Force 0.172820 0.000015 NO RMS Force 0.059656 0.000010 NO Maximum Displacement 0.349535 0.000060 NO RMS Displacement 0.144115 0.000040 NO Predicted change in Energy=-2.929372D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.053093 2.971145 -0.000001 2 13 0 -0.952530 0.965490 -0.000001 3 17 0 -1.833131 0.085182 1.853844 4 17 0 -1.833160 0.084504 -1.853509 5 17 0 1.933372 3.851779 1.853843 6 17 0 1.934050 3.851808 -1.853508 7 35 0 -1.233283 3.251853 -0.000391 8 35 0 1.333852 0.684781 0.000059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.836402 0.000000 3 Cl 4.482836 2.233191 0.000000 4 Cl 4.483151 2.233190 3.707353 0.000000 5 Cl 2.233192 4.482838 5.326706 6.490268 0.000000 6 Cl 2.233190 4.483153 6.490268 5.327705 3.707351 7 Br 2.303544 2.303535 3.718307 3.718332 3.718306 8 Br 2.303537 2.303550 3.718309 3.718334 3.718308 6 7 8 6 Cl 0.000000 7 Br 3.718331 0.000000 8 Br 3.718333 3.630432 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.418200 0.000000 0.000004 2 13 0 -1.418202 0.000000 -0.000007 3 17 0 -2.663353 1.853846 0.000001 4 17 0 -2.663852 -1.853508 0.000002 5 17 0 2.663353 1.853845 -0.000003 6 17 0 2.663853 -1.853506 -0.000003 7 35 0 -0.000001 -0.000165 -1.815215 8 35 0 0.000002 -0.000164 1.815217 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5050248 0.3195469 0.3117710 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 145.4396101242 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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= 1121. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 9.87D-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\qloal2cl4br2optimisation2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000002 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) = -90.3972640441 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 3.7276 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1121. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.072980891 0.072983865 0.000009328 2 13 -0.072979196 -0.072984532 0.000009328 3 17 0.005604967 0.005604188 -0.005910590 4 17 0.005605544 0.005606833 0.005908525 5 17 -0.005604008 -0.005605260 -0.005910591 6 17 -0.005606652 -0.005605837 0.005908526 7 35 -0.044064741 0.044065321 -0.000014973 8 35 0.044063196 -0.044064578 0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.072984532 RMS 0.035037672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051445889 RMS 0.020919775 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99996. Iteration 1 RMS(Cart)= 0.06553371 RMS(Int)= 0.10113134 Iteration 2 RMS(Cart)= 0.06146006 RMS(Int)= 0.03251946 Iteration 3 RMS(Cart)= 0.02970526 RMS(Int)= 0.00039739 Iteration 4 RMS(Cart)= 0.00000314 RMS(Int)= 0.00039739 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22012 -0.00933 -0.00445 0.00000 -0.00445 4.21567 R2 4.22012 -0.00933 -0.00445 0.00000 -0.00445 4.21567 R3 4.35307 0.05144 0.49680 0.00000 0.49680 4.84986 R4 4.35305 0.05145 0.49682 0.00000 0.49682 4.84987 R5 4.22012 -0.00933 -0.00445 0.00000 -0.00445 4.21567 R6 4.22012 -0.00933 -0.00445 0.00000 -0.00445 4.21567 R7 4.35305 0.05145 0.49682 0.00000 0.49682 4.84987 R8 4.35308 0.05144 0.49679 0.00000 0.49679 4.84987 A1 1.95842 0.00616 -0.00993 0.00000 -0.01101 1.94741 A2 1.92126 0.00498 -0.01661 0.00000 -0.01714 1.90412 A3 1.92126 0.00498 -0.01661 0.00000 -0.01714 1.90413 A4 1.92128 0.00498 -0.01660 0.00000 -0.01713 1.90414 A5 1.92128 0.00498 -0.01660 0.00000 -0.01713 1.90415 A6 1.81514 -0.02846 0.08435 0.00000 0.08418 1.89932 A7 1.95842 0.00616 -0.00993 0.00000 -0.01101 1.94742 A8 1.92126 0.00498 -0.01661 0.00000 -0.01714 1.90413 A9 1.92125 0.00498 -0.01661 0.00000 -0.01714 1.90412 A10 1.92128 0.00498 -0.01660 0.00000 -0.01713 1.90415 A11 1.92127 0.00498 -0.01660 0.00000 -0.01713 1.90414 A12 1.81514 -0.02846 0.08435 0.00000 0.08418 1.89932 A13 1.32645 0.02846 -0.08435 0.00000 -0.08418 1.24227 A14 1.32645 0.02846 -0.08435 0.00000 -0.08418 1.24227 D1 -2.05755 0.00735 -0.01844 0.00000 -0.01815 -2.07569 D2 2.05788 -0.00735 0.01843 0.00000 0.01814 2.07602 D3 0.00015 0.00000 -0.00001 0.00000 -0.00001 0.00014 D4 2.05754 -0.00735 0.01844 0.00000 0.01814 2.07569 D5 -2.05787 0.00735 -0.01843 0.00000 -0.01814 -2.07601 D6 -0.00015 0.00000 0.00001 0.00000 0.00001 -0.00014 D7 2.05754 -0.00735 0.01844 0.00000 0.01814 2.07569 D8 -2.05787 0.00735 -0.01843 0.00000 -0.01814 -2.07601 D9 -0.00015 0.00000 0.00001 0.00000 0.00001 -0.00014 D10 -2.05755 0.00735 -0.01844 0.00000 -0.01815 -2.07569 D11 2.05788 -0.00735 0.01843 0.00000 0.01814 2.07602 D12 0.00015 0.00000 -0.00001 0.00000 -0.00001 0.00014 Item Value Threshold Converged? Maximum Force 0.051446 0.000015 NO RMS Force 0.020920 0.000010 NO Maximum Displacement 0.363279 0.000060 NO RMS Displacement 0.140467 0.000040 NO Predicted change in Energy=-3.214625D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.106379 3.024435 -0.000003 2 13 0 -1.005816 0.912201 -0.000003 3 17 0 -1.892676 0.025629 1.845019 4 17 0 -1.892711 0.024949 -1.844678 5 17 0 1.992920 3.911329 1.845018 6 17 0 1.993600 3.911364 -1.844677 7 35 0 -1.425516 3.444091 -0.000428 8 35 0 1.526081 0.492543 0.000088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.987121 0.000000 3 Cl 4.625069 2.230837 0.000000 4 Cl 4.625395 2.230835 3.689696 0.000000 5 Cl 2.230838 4.625071 5.495136 6.619360 0.000000 6 Cl 2.230836 4.625397 6.619360 5.496148 3.689694 7 Br 2.566438 2.566441 3.912773 3.912808 3.912760 8 Br 2.566442 2.566440 3.912757 3.912792 3.912774 6 7 8 6 Cl 0.000000 7 Br 3.912794 0.000000 8 Br 3.912809 4.174154 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.493560 -0.000012 -0.000001 2 13 0 -1.493561 0.000015 -0.000001 3 17 0 -2.747567 0.000242 1.845021 4 17 0 -2.748073 -0.000215 -1.844676 5 17 0 2.747569 0.000214 1.845020 6 17 0 2.748075 -0.000242 -1.844674 7 35 0 0.000021 2.087077 -0.000426 8 35 0 -0.000022 -2.087077 0.000091 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4343311 0.3058141 0.2711220 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 139.0040315725 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1121. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.38D-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\qloal2cl4br2optimisation2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707150 -0.707063 0.000003 0.000003 Ang= -89.99 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) = -90.4317453533 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 3.7580 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1121. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.032977566 0.032978041 0.000003760 2 13 -0.032977132 -0.032978174 0.000003759 3 17 0.007001731 0.007001357 -0.005165190 4 17 0.007002150 0.007003592 0.005162377 5 17 -0.007000964 -0.007002308 -0.005165244 6 17 -0.007003198 -0.007002727 0.005162430 7 35 0.008732608 -0.008733115 0.000000582 8 35 -0.008732761 0.008733334 -0.000002473 ------------------------------------------------------------------- Cartesian Forces: Max 0.032978174 RMS 0.014654482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030112260 RMS 0.012260628 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09422 0.11574 0.14773 0.17088 0.17088 Eigenvalues --- 0.17088 0.17096 0.18073 0.19274 0.19660 Eigenvalues --- 0.21218 0.21218 0.21218 0.21218 0.25921 Eigenvalues --- 1.13371 1.28491 1.32998 RFO step: Lambda=-2.10180081D-02 EMin= 9.42191815D-02 Quartic linear search produced a step of -0.11196. Iteration 1 RMS(Cart)= 0.08171422 RMS(Int)= 0.00350266 Iteration 2 RMS(Cart)= 0.00295839 RMS(Int)= 0.00081974 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00081974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21567 -0.00984 0.00050 -0.05095 -0.05045 4.16522 R2 4.21567 -0.00984 0.00050 -0.05095 -0.05045 4.16522 R3 4.84986 0.00279 -0.05562 0.01237 -0.04325 4.80661 R4 4.84987 0.00279 -0.05562 0.01237 -0.04325 4.80662 R5 4.21567 -0.00984 0.00050 -0.05095 -0.05045 4.16522 R6 4.21567 -0.00984 0.00050 -0.05095 -0.05045 4.16521 R7 4.84987 0.00279 -0.05562 0.01237 -0.04325 4.80662 R8 4.84987 0.00279 -0.05562 0.01237 -0.04325 4.80662 A1 1.94741 0.01024 0.00123 0.05474 0.05474 2.00215 A2 1.90412 0.00468 0.00192 0.01407 0.01452 1.91864 A3 1.90413 0.00468 0.00192 0.01406 0.01452 1.91864 A4 1.90414 0.00468 0.00192 0.01407 0.01452 1.91866 A5 1.90415 0.00468 0.00192 0.01406 0.01452 1.91867 A6 1.89932 -0.03011 -0.00942 -0.11576 -0.12591 1.77341 A7 1.94742 0.01024 0.00123 0.05474 0.05474 2.00215 A8 1.90413 0.00468 0.00192 0.01406 0.01452 1.91864 A9 1.90412 0.00468 0.00192 0.01407 0.01452 1.91863 A10 1.90415 0.00468 0.00192 0.01406 0.01452 1.91867 A11 1.90414 0.00468 0.00192 0.01407 0.01452 1.91866 A12 1.89932 -0.03011 -0.00942 -0.11576 -0.12591 1.77341 A13 1.24227 0.03011 0.00942 0.11576 0.12591 1.36818 A14 1.24227 0.03011 0.00942 0.11576 0.12591 1.36818 D1 -2.07569 0.00923 0.00203 0.04246 0.04426 -2.03144 D2 2.07602 -0.00923 -0.00203 -0.04247 -0.04426 2.03175 D3 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D4 2.07569 -0.00923 -0.00203 -0.04246 -0.04425 2.03143 D5 -2.07601 0.00923 0.00203 0.04247 0.04426 -2.03175 D6 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D7 2.07569 -0.00923 -0.00203 -0.04246 -0.04425 2.03143 D8 -2.07601 0.00923 0.00203 0.04247 0.04426 -2.03175 D9 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D10 -2.07569 0.00923 0.00203 0.04246 0.04426 -2.03144 D11 2.07602 -0.00923 -0.00203 -0.04247 -0.04426 2.03175 D12 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.030112 0.000015 NO RMS Force 0.012261 0.000010 NO Maximum Displacement 0.154793 0.000060 NO RMS Displacement 0.081147 0.000040 NO Predicted change in Energy=-1.144216D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.186905 3.104964 0.000007 2 13 0 -1.086342 0.831671 0.000007 3 17 0 -1.927003 -0.008694 1.856161 4 17 0 -1.927017 -0.009358 -1.855836 5 17 0 2.027244 3.945654 1.856160 6 17 0 2.027908 3.945669 -1.855835 7 35 0 -1.343606 3.362179 -0.000408 8 35 0 1.444172 0.574455 0.000080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.214889 0.000000 3 Cl 4.778765 2.204140 0.000000 4 Cl 4.779087 2.204137 3.711997 0.000000 5 Cl 2.204140 4.778767 5.592221 6.712467 0.000000 6 Cl 2.204137 4.779088 6.712467 5.593181 3.711995 7 Br 2.543550 2.543551 3.892297 3.892331 3.892290 8 Br 2.543553 2.543552 3.892289 3.892323 3.892299 6 7 8 6 Cl 0.000000 7 Br 3.892323 0.000000 8 Br 3.892332 3.942475 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.607444 -0.000007 0.000009 2 13 0 -1.607445 0.000008 0.000009 3 17 0 -2.796110 0.000235 1.856163 4 17 0 -2.796590 -0.000224 -1.855834 5 17 0 2.796111 0.000224 1.856162 6 17 0 2.796591 -0.000235 -1.855833 7 35 0 0.000009 1.971237 -0.000407 8 35 0 -0.000010 -1.971238 0.000081 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4614698 0.2946759 0.2736929 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 139.2662243650 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1121. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.55D-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\qloal2cl4br2optimisation2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000002 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) = -90.4491828257 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 3.7535 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1121. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.021698345 0.021698618 0.000002525 2 13 -0.021697949 -0.021698790 0.000002524 3 17 0.003814451 0.003814486 -0.001520763 4 17 0.003814706 0.003815262 0.001519149 5 17 -0.003814269 -0.003814778 -0.001520775 6 17 -0.003815046 -0.003815033 0.001519161 7 35 0.003842911 -0.003843235 -0.000000246 8 35 -0.003843149 0.003843469 -0.000001575 ------------------------------------------------------------------- Cartesian Forces: Max 0.021698790 RMS 0.009282661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019571729 RMS 0.007923171 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= -1.74D-02 DEPred=-1.14D-02 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-01 DXNew= 8.4853D-01 9.6946D-01 Trust test= 1.52D+00 RLast= 3.23D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07365 0.11261 0.11574 0.15523 0.17088 Eigenvalues --- 0.17088 0.17088 0.17809 0.19033 0.20052 Eigenvalues --- 0.20329 0.20329 0.20329 0.20329 0.22682 Eigenvalues --- 1.17201 1.27119 1.32998 RFO step: Lambda=-2.28747174D-03 EMin= 7.36517249D-02 Quartic linear search produced a step of 1.56710. Iteration 1 RMS(Cart)= 0.13157932 RMS(Int)= 0.01041915 Iteration 2 RMS(Cart)= 0.00954221 RMS(Int)= 0.00396264 Iteration 3 RMS(Cart)= 0.00004735 RMS(Int)= 0.00396252 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00396252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.16522 -0.00419 -0.07906 0.02247 -0.05659 4.10863 R2 4.16522 -0.00419 -0.07906 0.02247 -0.05659 4.10862 R3 4.80661 0.00418 -0.06778 0.05625 -0.01152 4.79509 R4 4.80662 0.00418 -0.06778 0.05626 -0.01153 4.79509 R5 4.16522 -0.00419 -0.07906 0.02247 -0.05659 4.10863 R6 4.16521 -0.00419 -0.07906 0.02247 -0.05659 4.10862 R7 4.80662 0.00418 -0.06778 0.05626 -0.01153 4.79509 R8 4.80662 0.00418 -0.06778 0.05625 -0.01152 4.79509 A1 2.00215 0.00711 0.08578 0.02148 0.10142 2.10357 A2 1.91864 0.00234 0.02275 -0.00342 0.01237 1.93101 A3 1.91864 0.00234 0.02275 -0.00342 0.01237 1.93101 A4 1.91866 0.00234 0.02275 -0.00343 0.01237 1.93103 A5 1.91867 0.00234 0.02275 -0.00343 0.01236 1.93103 A6 1.77341 -0.01957 -0.19732 -0.01193 -0.21257 1.56084 A7 2.00215 0.00711 0.08578 0.02148 0.10142 2.10357 A8 1.91864 0.00234 0.02275 -0.00342 0.01237 1.93101 A9 1.91863 0.00234 0.02275 -0.00342 0.01237 1.93101 A10 1.91867 0.00234 0.02275 -0.00343 0.01236 1.93103 A11 1.91866 0.00234 0.02275 -0.00343 0.01237 1.93103 A12 1.77341 -0.01957 -0.19732 -0.01193 -0.21257 1.56084 A13 1.36818 0.01957 0.19732 0.01193 0.21257 1.58075 A14 1.36818 0.01957 0.19732 0.01193 0.21257 1.58075 D1 -2.03144 0.00630 0.06935 0.01135 0.07863 -1.95281 D2 2.03175 -0.00630 -0.06936 -0.01136 -0.07864 1.95311 D3 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D4 2.03143 -0.00630 -0.06935 -0.01135 -0.07863 1.95281 D5 -2.03175 0.00630 0.06936 0.01136 0.07864 -1.95311 D6 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D7 2.03143 -0.00630 -0.06935 -0.01135 -0.07863 1.95281 D8 -2.03175 0.00630 0.06936 0.01136 0.07864 -1.95311 D9 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D10 -2.03144 0.00630 0.06935 0.01135 0.07863 -1.95281 D11 2.03175 -0.00630 -0.06936 -0.01136 -0.07864 1.95311 D12 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.019572 0.000015 NO RMS Force 0.007923 0.000010 NO Maximum Displacement 0.261526 0.000060 NO RMS Displacement 0.137074 0.000040 NO Predicted change in Energy=-1.168366D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.325293 3.243357 0.000024 2 13 0 -1.224728 0.693278 0.000024 3 17 0 -1.987310 -0.068994 1.888018 4 17 0 -1.987283 -0.069627 -1.887723 5 17 0 2.087545 4.005960 1.888018 6 17 0 2.088179 4.005933 -1.887722 7 35 0 -1.212127 3.230697 -0.000372 8 35 0 1.312694 0.705936 0.000070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.606315 0.000000 3 Cl 5.050696 2.174192 0.000000 4 Cl 5.051001 2.174190 3.775741 0.000000 5 Cl 2.174192 5.050697 5.762786 6.889910 0.000000 6 Cl 2.174190 5.051002 6.889910 5.763643 3.775739 7 Br 2.537452 2.537451 3.880063 3.880090 3.880063 8 Br 2.537452 2.537454 3.880064 3.880092 3.880064 6 7 8 6 Cl 0.000000 7 Br 3.880090 0.000000 8 Br 3.880092 3.570594 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.803157 0.000023 0.000000 2 13 0 -1.803158 0.000023 -0.000001 3 17 0 -2.881393 1.888018 -0.000002 4 17 0 -2.881822 -1.887723 0.000001 5 17 0 2.881393 1.888017 -0.000002 6 17 0 2.881822 -1.887722 0.000000 7 35 0 0.000000 -0.000153 -1.785296 8 35 0 0.000000 -0.000151 1.785298 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5045747 0.2753425 0.2746621 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 139.0683078152 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.80D-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\qloal2cl4br2optimisation2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707150 0.707063 -0.000001 -0.000001 Ang= 89.99 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) = -90.4610764727 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 3.7485 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 13 0.005337310 0.005337277 0.000000818 2 13 -0.005337031 -0.005337465 0.000000818 3 17 -0.000276665 -0.000276242 0.002390650 4 17 -0.000276411 -0.000276826 -0.002390836 5 17 0.000276246 0.000276659 0.002390699 6 17 0.000276830 0.000276405 -0.002390885 7 35 -0.005928842 0.005928697 -0.000001668 8 35 0.005928563 -0.005928505 0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.005928842 RMS 0.003403530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005909442 RMS 0.002249117 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= -1.19D-02 DEPred=-1.17D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-01 DXNew= 1.4270D+00 1.5454D+00 Trust test= 1.02D+00 RLast= 5.15D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08456 0.10010 0.11574 0.16978 0.17088 Eigenvalues --- 0.17088 0.17088 0.17941 0.18722 0.18722 Eigenvalues --- 0.18722 0.18722 0.20555 0.20829 0.23232 Eigenvalues --- 1.22403 1.24196 1.32998 RFO step: Lambda=-1.51841753D-03 EMin= 8.45617496D-02 Quartic linear search produced a step of -0.00782. Iteration 1 RMS(Cart)= 0.01752675 RMS(Int)= 0.00003757 Iteration 2 RMS(Cart)= 0.00002918 RMS(Int)= 0.00001609 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10863 0.00227 0.00044 0.00777 0.00821 4.11684 R2 4.10862 0.00227 0.00044 0.00777 0.00821 4.11683 R3 4.79509 0.00591 0.00009 0.05715 0.05724 4.85233 R4 4.79509 0.00591 0.00009 0.05716 0.05725 4.85234 R5 4.10863 0.00227 0.00044 0.00777 0.00821 4.11684 R6 4.10862 0.00227 0.00044 0.00777 0.00821 4.11683 R7 4.79509 0.00591 0.00009 0.05716 0.05725 4.85233 R8 4.79509 0.00591 0.00009 0.05715 0.05724 4.85234 A1 2.10357 0.00167 -0.00079 0.01410 0.01334 2.11690 A2 1.93101 -0.00058 -0.00010 -0.00409 -0.00416 1.92685 A3 1.93101 -0.00058 -0.00010 -0.00409 -0.00416 1.92685 A4 1.93103 -0.00058 -0.00010 -0.00409 -0.00416 1.92687 A5 1.93103 -0.00058 -0.00010 -0.00409 -0.00416 1.92687 A6 1.56084 0.00013 0.00166 -0.00301 -0.00134 1.55950 A7 2.10357 0.00167 -0.00079 0.01410 0.01334 2.11691 A8 1.93101 -0.00058 -0.00010 -0.00409 -0.00416 1.92685 A9 1.93101 -0.00058 -0.00010 -0.00409 -0.00416 1.92685 A10 1.93103 -0.00058 -0.00010 -0.00409 -0.00416 1.92687 A11 1.93103 -0.00058 -0.00010 -0.00409 -0.00416 1.92687 A12 1.56084 0.00013 0.00166 -0.00301 -0.00134 1.55950 A13 1.58075 -0.00013 -0.00166 0.00301 0.00134 1.58209 A14 1.58075 -0.00013 -0.00166 0.00301 0.00134 1.58209 D1 -1.95281 0.00065 -0.00061 0.00619 0.00558 -1.94723 D2 1.95311 -0.00065 0.00062 -0.00619 -0.00558 1.94753 D3 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D4 1.95281 -0.00065 0.00061 -0.00619 -0.00558 1.94723 D5 -1.95311 0.00065 -0.00061 0.00619 0.00558 -1.94753 D6 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D7 1.95281 -0.00065 0.00061 -0.00619 -0.00558 1.94723 D8 -1.95311 0.00065 -0.00061 0.00619 0.00558 -1.94753 D9 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D10 -1.95281 0.00065 -0.00061 0.00619 0.00558 -1.94723 D11 1.95311 -0.00065 0.00062 -0.00619 -0.00558 1.94753 D12 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.005909 0.000015 NO RMS Force 0.002249 0.000010 NO Maximum Displacement 0.030380 0.000060 NO RMS Displacement 0.017512 0.000040 NO Predicted change in Energy=-7.705183D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.341368 3.259434 0.000026 2 13 0 -1.240803 0.677202 0.000026 3 17 0 -1.995976 -0.077658 1.898953 4 17 0 -1.995942 -0.078288 -1.898662 5 17 0 2.096209 4.014626 1.898953 6 17 0 2.096839 4.014592 -1.898662 7 35 0 -1.226335 3.244905 -0.000372 8 35 0 1.326902 0.691729 0.000075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.651785 0.000000 3 Cl 5.087236 2.178537 0.000000 4 Cl 5.087538 2.178535 3.797615 0.000000 5 Cl 2.178537 5.087237 5.787294 6.922393 0.000000 6 Cl 2.178535 5.087538 6.922393 5.788136 3.797615 7 Br 2.567744 2.567744 3.903743 3.903769 3.903742 8 Br 2.567746 2.567746 3.903743 3.903770 3.903744 6 7 8 6 Cl 0.000000 7 Br 3.903768 0.000000 8 Br 3.903770 3.610779 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.825892 0.000025 0.000000 2 13 0 -1.825893 0.000025 -0.000001 3 17 0 -2.893647 1.898952 -0.000002 4 17 0 -2.894068 -1.898663 0.000000 5 17 0 2.893647 1.898952 -0.000001 6 17 0 2.894068 -1.898663 0.000001 7 35 0 0.000001 -0.000151 -1.805389 8 35 0 -0.000001 -0.000148 1.805390 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4960657 0.2723538 0.2708734 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 138.1835810709 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.88D-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\qloal2cl4br2optimisation2.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) = -90.4621214576 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 3.7520 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 13 0.002457181 0.002457066 0.000000382 2 13 -0.002456970 -0.002457208 0.000000382 3 17 0.000115453 0.000115648 0.001019082 4 17 0.000115674 0.000115512 -0.001019352 5 17 -0.000115640 -0.000115479 0.001019101 6 17 -0.000115503 -0.000115701 -0.001019371 7 35 -0.002033606 0.002033497 -0.000000467 8 35 0.002033411 -0.002033335 0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.002457208 RMS 0.001368569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002130326 RMS 0.000901128 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= -1.04D-03 DEPred=-7.71D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 2.4000D+00 3.5658D-01 Trust test= 1.36D+00 RLast= 1.19D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05914 0.09185 0.11574 0.17021 0.17088 Eigenvalues --- 0.17088 0.17088 0.17174 0.18698 0.18698 Eigenvalues --- 0.18699 0.18699 0.20595 0.20856 0.23338 Eigenvalues --- 1.22702 1.24365 1.32998 RFO step: Lambda=-4.85302323D-05 EMin= 5.91402229D-02 Quartic linear search produced a step of 0.68478. Iteration 1 RMS(Cart)= 0.01359568 RMS(Int)= 0.00006789 Iteration 2 RMS(Cart)= 0.00006486 RMS(Int)= 0.00002624 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11684 0.00081 0.00562 -0.00147 0.00415 4.12099 R2 4.11683 0.00081 0.00562 -0.00147 0.00415 4.12099 R3 4.85233 0.00213 0.03920 0.00026 0.03946 4.89180 R4 4.85234 0.00213 0.03920 0.00026 0.03947 4.89180 R5 4.11684 0.00081 0.00562 -0.00147 0.00415 4.12099 R6 4.11683 0.00081 0.00562 -0.00147 0.00415 4.12099 R7 4.85233 0.00213 0.03920 0.00026 0.03947 4.89180 R8 4.85234 0.00213 0.03920 0.00026 0.03946 4.89180 A1 2.11690 0.00127 0.00913 0.00818 0.01732 2.13422 A2 1.92685 -0.00039 -0.00285 -0.00140 -0.00429 1.92257 A3 1.92685 -0.00039 -0.00285 -0.00140 -0.00429 1.92257 A4 1.92687 -0.00039 -0.00285 -0.00140 -0.00429 1.92259 A5 1.92687 -0.00039 -0.00285 -0.00140 -0.00429 1.92258 A6 1.55950 -0.00016 -0.00092 -0.00708 -0.00802 1.55148 A7 2.11691 0.00127 0.00913 0.00818 0.01732 2.13422 A8 1.92685 -0.00039 -0.00285 -0.00140 -0.00429 1.92257 A9 1.92685 -0.00039 -0.00285 -0.00140 -0.00429 1.92257 A10 1.92687 -0.00039 -0.00285 -0.00140 -0.00429 1.92258 A11 1.92687 -0.00039 -0.00285 -0.00140 -0.00429 1.92258 A12 1.55950 -0.00016 -0.00092 -0.00708 -0.00802 1.55148 A13 1.58209 0.00016 0.00092 0.00708 0.00802 1.59011 A14 1.58209 0.00016 0.00092 0.00708 0.00802 1.59011 D1 -1.94723 0.00054 0.00382 0.00450 0.00828 -1.93895 D2 1.94753 -0.00054 -0.00382 -0.00450 -0.00829 1.93923 D3 0.00014 0.00000 0.00000 0.00000 0.00000 0.00013 D4 1.94723 -0.00054 -0.00382 -0.00450 -0.00828 1.93895 D5 -1.94753 0.00054 0.00382 0.00450 0.00829 -1.93923 D6 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00013 D7 1.94723 -0.00054 -0.00382 -0.00450 -0.00828 1.93895 D8 -1.94753 0.00054 0.00382 0.00450 0.00829 -1.93923 D9 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00013 D10 -1.94723 0.00054 0.00382 0.00450 0.00828 -1.93895 D11 1.94753 -0.00054 -0.00382 -0.00450 -0.00829 1.93923 D12 0.00014 0.00000 0.00000 0.00000 0.00000 0.00013 Item Value Threshold Converged? Maximum Force 0.002130 0.000015 NO RMS Force 0.000901 0.000010 NO Maximum Displacement 0.029579 0.000060 NO RMS Displacement 0.013594 0.000040 NO Predicted change in Energy=-2.045737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.357019 3.275087 0.000029 2 13 0 -1.256454 0.661549 0.000029 3 17 0 -2.000730 -0.082410 1.910051 4 17 0 -2.000683 -0.083031 -1.909768 5 17 0 2.100961 4.019380 1.910051 6 17 0 2.101582 4.019333 -1.909768 7 35 0 -1.231488 3.250058 -0.000368 8 35 0 1.332054 0.686577 0.000081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.696055 0.000000 3 Cl 5.118149 2.180735 0.000000 4 Cl 5.118441 2.180733 3.819819 0.000000 5 Cl 2.180735 5.118150 5.800738 6.945810 0.000000 6 Cl 2.180733 5.118442 6.945810 5.801549 3.819818 7 Br 2.588628 2.588629 3.917496 3.917518 3.917495 8 Br 2.588630 2.588629 3.917496 3.917519 3.917497 6 7 8 6 Cl 0.000000 7 Br 3.917518 0.000000 8 Br 3.917520 3.625352 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.848027 0.000027 0.000000 2 13 0 -1.848028 0.000027 0.000000 3 17 0 -2.900369 1.910049 -0.000002 4 17 0 -2.900774 -1.909770 0.000000 5 17 0 2.900369 1.910049 -0.000001 6 17 0 2.900775 -1.909770 0.000001 7 35 0 0.000001 -0.000146 -1.812676 8 35 0 -0.000001 -0.000144 1.812677 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4912077 0.2700623 0.2688572 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 137.6142016844 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.94D-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\qloal2cl4br2optimisation2.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. DSYEVD-2 returned Info= 2209 IAlg= 4 N= 64 NDim= 64 NE2= 4159920 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4623456863 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 3.7542 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 13 0.000065727 0.000065559 -0.000000016 2 13 -0.000065573 -0.000065675 -0.000000016 3 17 0.000189995 0.000190024 0.000107963 4 17 0.000190174 0.000190164 -0.000108193 5 17 -0.000190021 -0.000190014 0.000107966 6 17 -0.000190161 -0.000190193 -0.000108196 7 35 -0.000057586 0.000057524 0.000000237 8 35 0.000057444 -0.000057390 0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190193 RMS 0.000123534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000577617 RMS 0.000253463 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= -2.24D-04 DEPred=-2.05D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 8.86D-02 DXNew= 2.4000D+00 2.6584D-01 Trust test= 1.10D+00 RLast= 8.86D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05440 0.08862 0.11574 0.17088 0.17088 Eigenvalues --- 0.17088 0.17096 0.17115 0.18623 0.18623 Eigenvalues --- 0.18623 0.18623 0.20680 0.20911 0.23709 Eigenvalues --- 1.23057 1.24366 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.55443312D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01205 -0.01205 Iteration 1 RMS(Cart)= 0.00308531 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12099 -0.00004 0.00005 -0.00002 0.00003 4.12102 R2 4.12099 -0.00004 0.00005 -0.00002 0.00003 4.12102 R3 4.89180 -0.00013 0.00048 -0.00014 0.00033 4.89213 R4 4.89180 -0.00013 0.00048 -0.00014 0.00033 4.89214 R5 4.12099 -0.00004 0.00005 -0.00002 0.00003 4.12102 R6 4.12099 -0.00004 0.00005 -0.00002 0.00003 4.12102 R7 4.89180 -0.00013 0.00048 -0.00014 0.00033 4.89213 R8 4.89180 -0.00013 0.00048 -0.00014 0.00033 4.89213 A1 2.13422 0.00058 0.00021 0.00238 0.00259 2.13681 A2 1.92257 -0.00027 -0.00005 -0.00117 -0.00122 1.92134 A3 1.92257 -0.00027 -0.00005 -0.00117 -0.00122 1.92134 A4 1.92259 -0.00027 -0.00005 -0.00117 -0.00122 1.92136 A5 1.92258 -0.00027 -0.00005 -0.00117 -0.00122 1.92136 A6 1.55148 0.00041 -0.00010 0.00211 0.00202 1.55350 A7 2.13422 0.00058 0.00021 0.00238 0.00259 2.13681 A8 1.92257 -0.00027 -0.00005 -0.00117 -0.00122 1.92134 A9 1.92257 -0.00027 -0.00005 -0.00117 -0.00122 1.92134 A10 1.92258 -0.00027 -0.00005 -0.00117 -0.00122 1.92136 A11 1.92258 -0.00027 -0.00005 -0.00117 -0.00122 1.92136 A12 1.55148 0.00041 -0.00010 0.00211 0.00202 1.55350 A13 1.59011 -0.00041 0.00010 -0.00211 -0.00202 1.58809 A14 1.59011 -0.00041 0.00010 -0.00211 -0.00202 1.58809 D1 -1.93895 0.00016 0.00010 0.00058 0.00068 -1.93827 D2 1.93923 -0.00016 -0.00010 -0.00059 -0.00069 1.93855 D3 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D4 1.93895 -0.00016 -0.00010 -0.00058 -0.00068 1.93827 D5 -1.93923 0.00016 0.00010 0.00059 0.00069 -1.93855 D6 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D7 1.93895 -0.00016 -0.00010 -0.00058 -0.00068 1.93827 D8 -1.93923 0.00016 0.00010 0.00059 0.00069 -1.93855 D9 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D10 -1.93895 0.00016 0.00010 0.00058 0.00068 -1.93827 D11 1.93923 -0.00016 -0.00010 -0.00059 -0.00069 1.93855 D12 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 Item Value Threshold Converged? Maximum Force 0.000578 0.000015 NO RMS Force 0.000253 0.000010 NO Maximum Displacement 0.005574 0.000060 NO RMS Displacement 0.003086 0.000040 NO Predicted change in Energy=-4.800504D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.355815 3.273882 0.000029 2 13 0 -1.255250 0.662753 0.000029 3 17 0 -1.997786 -0.079465 1.911422 4 17 0 -1.997734 -0.080082 -1.911142 5 17 0 2.098017 4.016436 1.911421 6 17 0 2.098633 4.016383 -1.911142 7 35 0 -1.232892 3.251462 -0.000365 8 35 0 1.333458 0.685172 0.000084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.692649 0.000000 3 Cl 5.113219 2.180750 0.000000 4 Cl 5.113506 2.180748 3.822564 0.000000 5 Cl 2.180750 5.113219 5.792410 6.940362 0.000000 6 Cl 2.180748 5.113506 6.940362 5.793207 3.822563 7 Br 2.588804 2.588805 3.916002 3.916023 3.916001 8 Br 2.588807 2.588806 3.916002 3.916023 3.916003 6 7 8 6 Cl 0.000000 7 Br 3.916022 0.000000 8 Br 3.916024 3.629324 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.846325 0.000027 0.000000 2 13 0 -1.846325 0.000027 0.000000 3 17 0 -2.896205 1.911419 -0.000002 4 17 0 -2.896603 -1.911145 0.000000 5 17 0 2.896205 1.911419 -0.000001 6 17 0 2.896604 -1.911144 0.000001 7 35 0 0.000001 -0.000144 -1.814662 8 35 0 -0.000001 -0.000142 1.814663 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4903162 0.2704938 0.2692270 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 137.6438272932 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.94D-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\qloal2cl4br2optimisation2.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) = -90.4623536367 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 3.7542 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 13 0.000066329 0.000066163 -0.000000069 2 13 -0.000066182 -0.000066278 -0.000000069 3 17 0.000153475 0.000153495 0.000068347 4 17 0.000153638 0.000153632 -0.000068548 5 17 -0.000153493 -0.000153489 0.000068350 6 17 -0.000153631 -0.000153652 -0.000068551 7 35 0.000060946 -0.000060999 0.000000281 8 35 -0.000061082 0.000061127 0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153652 RMS 0.000099968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000446667 RMS 0.000179458 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= -7.95D-06 DEPred=-4.80D-06 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 6.77D-03 DXNew= 2.4000D+00 2.0306D-02 Trust test= 1.66D+00 RLast= 6.77D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.04754 0.07274 0.11572 0.11581 0.17088 Eigenvalues --- 0.17088 0.17088 0.17109 0.17252 0.18635 Eigenvalues --- 0.18635 0.18635 0.18635 0.20675 0.20909 Eigenvalues --- 1.23032 1.24399 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-4.34276558D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.92891 -1.93956 0.01065 Iteration 1 RMS(Cart)= 0.00728529 RMS(Int)= 0.00001148 Iteration 2 RMS(Cart)= 0.00001174 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12102 -0.00004 0.00001 -0.00048 -0.00048 4.12054 R2 4.12102 -0.00004 0.00001 -0.00048 -0.00048 4.12054 R3 4.89213 -0.00015 0.00022 -0.00133 -0.00111 4.89102 R4 4.89214 -0.00015 0.00022 -0.00133 -0.00111 4.89103 R5 4.12102 -0.00004 0.00001 -0.00048 -0.00048 4.12054 R6 4.12102 -0.00004 0.00001 -0.00048 -0.00048 4.12054 R7 4.89213 -0.00015 0.00022 -0.00133 -0.00111 4.89103 R8 4.89213 -0.00015 0.00022 -0.00133 -0.00111 4.89103 A1 2.13681 0.00045 0.00481 0.00319 0.00800 2.14481 A2 1.92134 -0.00018 -0.00231 -0.00076 -0.00308 1.91827 A3 1.92134 -0.00018 -0.00231 -0.00076 -0.00308 1.91827 A4 1.92136 -0.00018 -0.00232 -0.00077 -0.00308 1.91828 A5 1.92136 -0.00018 -0.00232 -0.00077 -0.00308 1.91828 A6 1.55350 0.00020 0.00398 -0.00166 0.00232 1.55582 A7 2.13681 0.00045 0.00481 0.00319 0.00800 2.14481 A8 1.92134 -0.00018 -0.00231 -0.00076 -0.00308 1.91827 A9 1.92134 -0.00018 -0.00231 -0.00076 -0.00308 1.91827 A10 1.92136 -0.00018 -0.00232 -0.00077 -0.00308 1.91828 A11 1.92136 -0.00018 -0.00232 -0.00077 -0.00308 1.91828 A12 1.55350 0.00020 0.00398 -0.00166 0.00232 1.55582 A13 1.58809 -0.00020 -0.00398 0.00166 -0.00232 1.58577 A14 1.58809 -0.00020 -0.00398 0.00166 -0.00232 1.58577 D1 -1.93827 0.00014 0.00123 0.00155 0.00278 -1.93549 D2 1.93855 -0.00014 -0.00123 -0.00155 -0.00279 1.93576 D3 0.00013 0.00000 0.00000 0.00000 -0.00001 0.00013 D4 1.93827 -0.00014 -0.00123 -0.00155 -0.00277 1.93549 D5 -1.93855 0.00014 0.00123 0.00155 0.00279 -1.93576 D6 -0.00013 0.00000 0.00000 0.00000 0.00001 -0.00013 D7 1.93827 -0.00014 -0.00123 -0.00155 -0.00277 1.93549 D8 -1.93855 0.00014 0.00123 0.00155 0.00279 -1.93576 D9 -0.00013 0.00000 0.00000 0.00000 0.00001 -0.00013 D10 -1.93827 0.00014 0.00123 0.00155 0.00278 -1.93549 D11 1.93855 -0.00014 -0.00123 -0.00155 -0.00279 1.93576 D12 0.00013 0.00000 0.00000 0.00000 -0.00001 0.00013 Item Value Threshold Converged? Maximum Force 0.000447 0.000015 NO RMS Force 0.000179 0.000010 NO Maximum Displacement 0.013776 0.000060 NO RMS Displacement 0.007288 0.000040 NO Predicted change in Energy=-8.715320D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.354031 3.272098 0.000031 2 13 0 -1.253466 0.664537 0.000031 3 17 0 -1.990514 -0.072193 1.915379 4 17 0 -1.990444 -0.072792 -1.915111 5 17 0 2.090744 4.009164 1.915379 6 17 0 2.091344 4.009093 -1.915111 7 35 0 -1.234115 3.252685 -0.000356 8 35 0 1.334681 0.683950 0.000094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.687603 0.000000 3 Cl 5.102825 2.180498 0.000000 4 Cl 5.103095 2.180496 3.830491 0.000000 5 Cl 2.180498 5.102825 5.771840 6.927562 0.000000 6 Cl 2.180496 5.103095 6.927562 5.772589 3.830490 7 Br 2.588218 2.588220 3.911137 3.911153 3.911136 8 Br 2.588221 2.588220 3.911137 3.911154 3.911137 6 7 8 6 Cl 0.000000 7 Br 3.911153 0.000000 8 Br 3.911154 3.632782 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.843801 0.000027 -0.000001 2 13 0 -1.843801 0.000027 0.000000 3 17 0 -2.885920 1.915375 -0.000001 4 17 0 -2.886295 -1.915116 0.000000 5 17 0 2.885920 1.915375 0.000000 6 17 0 2.886295 -1.915116 0.000000 7 35 0 0.000000 -0.000136 -1.816391 8 35 0 0.000000 -0.000135 1.816392 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4888401 0.2714687 0.2703561 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 137.7463451345 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.93D-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\qloal2cl4br2optimisation2.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) = -90.4623628861 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 3.7541 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000020530 -0.000020685 -0.000000214 2 13 0.000020652 0.000020579 -0.000000214 3 17 0.000010690 0.000010689 0.000005651 4 17 0.000010808 0.000010804 -0.000005758 5 17 -0.000010693 -0.000010688 0.000005652 6 17 -0.000010808 -0.000010806 -0.000005759 7 35 0.000066183 -0.000066220 0.000000332 8 35 -0.000066304 0.000066326 0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066326 RMS 0.000029094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054157 RMS 0.000023749 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= -9.25D-06 DEPred=-8.72D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 2.4000D+00 5.1354D-02 Trust test= 1.06D+00 RLast= 1.71D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.04793 0.06400 0.09807 0.11574 0.17088 Eigenvalues --- 0.17088 0.17088 0.17115 0.17286 0.18643 Eigenvalues --- 0.18643 0.18643 0.18643 0.20681 0.20915 Eigenvalues --- 1.23014 1.24432 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-7.11180968D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20634 -0.57434 0.35777 0.01023 Iteration 1 RMS(Cart)= 0.00050131 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12054 0.00000 -0.00015 0.00011 -0.00004 4.12050 R2 4.12054 0.00000 -0.00015 0.00011 -0.00004 4.12050 R3 4.89102 -0.00005 -0.00075 -0.00004 -0.00080 4.89023 R4 4.89103 -0.00005 -0.00075 -0.00004 -0.00080 4.89023 R5 4.12054 0.00000 -0.00015 0.00011 -0.00004 4.12050 R6 4.12054 0.00000 -0.00015 0.00011 -0.00004 4.12050 R7 4.89103 -0.00005 -0.00075 -0.00004 -0.00080 4.89023 R8 4.89103 -0.00005 -0.00075 -0.00004 -0.00080 4.89023 A1 2.14481 0.00003 0.00052 0.00000 0.00052 2.14533 A2 1.91827 -0.00001 -0.00014 0.00000 -0.00014 1.91813 A3 1.91827 -0.00001 -0.00014 0.00000 -0.00014 1.91813 A4 1.91828 -0.00001 -0.00014 0.00000 -0.00014 1.91814 A5 1.91828 -0.00001 -0.00014 0.00000 -0.00014 1.91814 A6 1.55582 -0.00003 -0.00018 0.00000 -0.00018 1.55564 A7 2.14481 0.00003 0.00052 0.00000 0.00052 2.14533 A8 1.91827 -0.00001 -0.00014 0.00000 -0.00014 1.91813 A9 1.91827 -0.00001 -0.00014 0.00000 -0.00014 1.91813 A10 1.91828 -0.00001 -0.00014 0.00000 -0.00014 1.91814 A11 1.91828 -0.00001 -0.00014 0.00000 -0.00014 1.91814 A12 1.55582 -0.00003 -0.00018 0.00000 -0.00018 1.55564 A13 1.58577 0.00003 0.00018 0.00000 0.00018 1.58596 A14 1.58577 0.00003 0.00018 0.00000 0.00018 1.58596 D1 -1.93549 0.00002 0.00024 0.00000 0.00024 -1.93526 D2 1.93576 -0.00002 -0.00024 0.00000 -0.00024 1.93552 D3 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D4 1.93549 -0.00002 -0.00024 0.00000 -0.00024 1.93526 D5 -1.93576 0.00002 0.00024 0.00000 0.00024 -1.93552 D6 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00012 D7 1.93549 -0.00002 -0.00024 0.00000 -0.00024 1.93526 D8 -1.93576 0.00002 0.00024 0.00000 0.00024 -1.93552 D9 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00012 D10 -1.93549 0.00002 0.00024 0.00000 0.00024 -1.93526 D11 1.93576 -0.00002 -0.00024 0.00000 -0.00024 1.93552 D12 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 Item Value Threshold Converged? Maximum Force 0.000054 0.000015 NO RMS Force 0.000024 0.000010 NO Maximum Displacement 0.000868 0.000060 NO RMS Displacement 0.000501 0.000040 NO Predicted change in Energy=-1.328782D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.353937 3.272004 0.000032 2 13 0 -1.253371 0.664632 0.000032 3 17 0 -1.990060 -0.071739 1.915630 4 17 0 -1.989985 -0.072333 -1.915366 5 17 0 2.090290 4.008710 1.915630 6 17 0 2.090885 4.008634 -1.915366 7 35 0 -1.233786 3.252356 -0.000352 8 35 0 1.334352 0.684279 0.000097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.687336 0.000000 3 Cl 5.102200 2.180475 0.000000 4 Cl 5.102465 2.180473 3.830997 0.000000 5 Cl 2.180475 5.102200 5.770556 6.926766 0.000000 6 Cl 2.180473 5.102465 6.926766 5.771290 3.830997 7 Br 2.587797 2.587798 3.910568 3.910584 3.910568 8 Br 2.587799 2.587798 3.910569 3.910585 3.910569 6 7 8 6 Cl 0.000000 7 Br 3.910584 0.000000 8 Br 3.910585 3.631853 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.843668 0.000026 -0.000001 2 13 0 -1.843668 0.000026 0.000000 3 17 0 -2.885278 1.915625 -0.000001 4 17 0 -2.885645 -1.915371 0.000000 5 17 0 2.885278 1.915625 0.000000 6 17 0 2.885645 -1.915371 0.000000 7 35 0 0.000000 -0.000133 -1.815926 8 35 0 0.000000 -0.000133 1.815927 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4889020 0.2715288 0.2704740 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 137.7611396028 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.92D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloal2cl4br2optimisation2.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) = -90.4623630213 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 3.7540 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000003072 -0.000003220 -0.000000218 2 13 0.000003189 0.000003119 -0.000000218 3 17 -0.000001037 -0.000001039 0.000002464 4 17 -0.000000923 -0.000000926 -0.000002560 5 17 0.000001036 0.000001039 0.000002464 6 17 0.000000923 0.000000926 -0.000002561 7 35 0.000002185 -0.000002222 0.000000315 8 35 -0.000002300 0.000002323 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003220 RMS 0.000001973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002874 RMS 0.000001234 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= -1.35D-07 DEPred=-1.33D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.96D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.04859 0.06045 0.09970 0.11575 0.17088 Eigenvalues --- 0.17088 0.17088 0.17118 0.17341 0.18641 Eigenvalues --- 0.18641 0.18641 0.18641 0.20683 0.20916 Eigenvalues --- 1.23017 1.24427 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.21899 -0.26120 0.11317 -0.06915 -0.00182 Iteration 1 RMS(Cart)= 0.00001215 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12050 0.00000 0.00002 0.00000 0.00002 4.12052 R2 4.12050 0.00000 0.00002 0.00000 0.00002 4.12052 R3 4.89023 0.00000 -0.00003 0.00000 -0.00003 4.89020 R4 4.89023 0.00000 -0.00003 0.00000 -0.00003 4.89020 R5 4.12050 0.00000 0.00002 0.00000 0.00002 4.12052 R6 4.12050 0.00000 0.00002 0.00000 0.00002 4.12052 R7 4.89023 0.00000 -0.00003 0.00000 -0.00003 4.89020 R8 4.89023 0.00000 -0.00003 0.00000 -0.00003 4.89020 A1 2.14533 0.00000 -0.00001 0.00000 -0.00001 2.14533 A2 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A3 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A4 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A5 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A6 1.55564 0.00000 -0.00001 0.00000 -0.00001 1.55563 A7 2.14533 0.00000 -0.00001 0.00000 -0.00001 2.14533 A8 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A9 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A10 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A11 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A12 1.55564 0.00000 -0.00001 0.00000 -0.00001 1.55563 A13 1.58596 0.00000 0.00001 0.00000 0.00001 1.58597 A14 1.58596 0.00000 0.00001 0.00000 0.00001 1.58597 D1 -1.93526 0.00000 0.00000 0.00000 0.00000 -1.93526 D2 1.93552 0.00000 0.00000 0.00000 0.00000 1.93552 D3 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D4 1.93526 0.00000 0.00000 0.00000 0.00000 1.93526 D5 -1.93552 0.00000 0.00000 0.00000 0.00000 -1.93552 D6 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D7 1.93526 0.00000 0.00000 0.00000 0.00000 1.93526 D8 -1.93552 0.00000 0.00000 0.00000 0.00000 -1.93552 D9 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D10 -1.93526 0.00000 0.00000 0.00000 0.00000 -1.93526 D11 1.93552 0.00000 0.00000 0.00000 0.00000 1.93552 D12 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000028 0.000060 YES RMS Displacement 0.000012 0.000040 YES Predicted change in Energy=-2.131688D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 2.1805 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1805 -DE/DX = 0.0 ! ! R3 R(1,7) 2.5878 -DE/DX = 0.0 ! ! R4 R(1,8) 2.5878 -DE/DX = 0.0 ! ! R5 R(2,3) 2.1805 -DE/DX = 0.0 ! ! R6 R(2,4) 2.1805 -DE/DX = 0.0 ! ! R7 R(2,7) 2.5878 -DE/DX = 0.0 ! ! R8 R(2,8) 2.5878 -DE/DX = 0.0 ! ! A1 A(5,1,6) 122.9186 -DE/DX = 0.0 ! ! A2 A(5,1,7) 109.9006 -DE/DX = 0.0 ! ! A3 A(5,1,8) 109.9006 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.9013 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.9013 -DE/DX = 0.0 ! ! A6 A(7,1,8) 89.1314 -DE/DX = 0.0 ! ! A7 A(3,2,4) 122.9186 -DE/DX = 0.0 ! ! A8 A(3,2,7) 109.9006 -DE/DX = 0.0 ! ! A9 A(3,2,8) 109.9006 -DE/DX = 0.0 ! ! A10 A(4,2,7) 109.9013 -DE/DX = 0.0 ! ! A11 A(4,2,8) 109.9013 -DE/DX = 0.0 ! ! A12 A(7,2,8) 89.1314 -DE/DX = 0.0 ! ! A13 A(1,7,2) 90.8687 -DE/DX = 0.0 ! ! A14 A(1,8,2) 90.8686 -DE/DX = 0.0 ! ! D1 D(5,1,7,2) -110.882 -DE/DX = 0.0 ! ! D2 D(6,1,7,2) 110.8969 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) 0.0071 -DE/DX = 0.0 ! ! D4 D(5,1,8,2) 110.882 -DE/DX = 0.0 ! ! D5 D(6,1,8,2) -110.897 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) -0.0071 -DE/DX = 0.0 ! ! D7 D(3,2,7,1) 110.882 -DE/DX = 0.0 ! ! D8 D(4,2,7,1) -110.897 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) -0.0071 -DE/DX = 0.0 ! ! D10 D(3,2,8,1) -110.882 -DE/DX = 0.0 ! ! D11 D(4,2,8,1) 110.8969 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) 0.0071 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.353937 3.272004 0.000032 2 13 0 -1.253371 0.664632 0.000032 3 17 0 -1.990060 -0.071739 1.915630 4 17 0 -1.989985 -0.072333 -1.915366 5 17 0 2.090290 4.008710 1.915630 6 17 0 2.090885 4.008634 -1.915366 7 35 0 -1.233786 3.252356 -0.000352 8 35 0 1.334352 0.684279 0.000097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.687336 0.000000 3 Cl 5.102200 2.180475 0.000000 4 Cl 5.102465 2.180473 3.830997 0.000000 5 Cl 2.180475 5.102200 5.770556 6.926766 0.000000 6 Cl 2.180473 5.102465 6.926766 5.771290 3.830997 7 Br 2.587797 2.587798 3.910568 3.910584 3.910568 8 Br 2.587799 2.587798 3.910569 3.910585 3.910569 6 7 8 6 Cl 0.000000 7 Br 3.910584 0.000000 8 Br 3.910585 3.631853 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.843668 0.000026 -0.000001 2 13 0 -1.843668 0.000026 0.000000 3 17 0 -2.885278 1.915625 -0.000001 4 17 0 -2.885645 -1.915371 0.000000 5 17 0 2.885278 1.915625 0.000000 6 17 0 2.885645 -1.915371 0.000000 7 35 0 0.000000 -0.000133 -1.815926 8 35 0 0.000000 -0.000133 1.815927 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4889020 0.2715288 0.2704740 ********************************************************************** 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 -- -0.86294 -0.84951 -0.84024 -0.83934 -0.83924 Alpha occ. eigenvalues -- -0.83582 -0.50776 -0.49294 -0.43901 -0.43274 Alpha occ. eigenvalues -- -0.42541 -0.41379 -0.41376 -0.38889 -0.37641 Alpha occ. eigenvalues -- -0.37579 -0.36425 -0.36328 -0.36143 -0.35756 Alpha occ. eigenvalues -- -0.35621 -0.35294 -0.35067 -0.34867 Alpha virt. eigenvalues -- -0.12497 -0.11598 -0.07112 -0.01794 -0.01425 Alpha virt. eigenvalues -- -0.01059 0.00855 0.01973 0.13818 0.15257 Alpha virt. eigenvalues -- 0.15817 0.17583 0.18779 0.20137 0.43034 Alpha virt. eigenvalues -- 0.44060 0.51495 0.54413 0.55535 0.58419 Alpha virt. eigenvalues -- 0.64505 0.67790 0.68540 0.69195 0.69358 Alpha virt. eigenvalues -- 0.70615 0.71526 0.72658 0.74092 0.76351 Alpha virt. eigenvalues -- 0.77459 0.79484 3.52606 6.13357 7.15980 Alpha virt. eigenvalues -- 7.25701 8.00274 9.00187 18.16770 19.44348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 1.305454 -0.077365 -0.002782 -0.002781 0.308275 0.308280 2 Al -0.077365 1.305454 0.308275 0.308280 -0.002782 -0.002781 3 Cl -0.002782 0.308275 7.048345 -0.011892 0.000003 0.000000 4 Cl -0.002781 0.308280 -0.011892 7.048339 0.000000 0.000003 5 Cl 0.308275 -0.002782 0.000003 0.000000 7.048345 -0.011892 6 Cl 0.308280 -0.002781 0.000000 0.000003 -0.011892 7.048339 7 Br 0.146058 0.146057 -0.015794 -0.015793 -0.015794 -0.015793 8 Br 0.146058 0.146058 -0.015794 -0.015793 -0.015794 -0.015793 7 8 1 Al 0.146058 0.146058 2 Al 0.146057 0.146058 3 Cl -0.015794 -0.015794 4 Cl -0.015793 -0.015793 5 Cl -0.015794 -0.015794 6 Cl -0.015793 -0.015793 7 Br 7.070389 -0.051248 8 Br -0.051248 7.070389 Mulliken charges: 1 1 Al 0.868804 2 Al 0.868804 3 Cl -0.310361 4 Cl -0.310362 5 Cl -0.310361 6 Cl -0.310362 7 Br -0.248081 8 Br -0.248081 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.868804 2 Al 0.868804 3 Cl -0.310361 4 Cl -0.310362 5 Cl -0.310361 6 Cl -0.310362 7 Br -0.248081 8 Br -0.248081 Electronic spatial extent (au): = 1689.4530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -117.8467 YY= -118.6069 ZZ= -103.0057 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6936 YY= -5.4538 ZZ= 10.1474 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0139 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0021 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0021 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3240.7382 YYYY= -1259.6849 ZZZZ= -765.1287 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -833.6463 XXZZ= -604.7251 YYZZ= -332.7591 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.377611396028D+02 E-N=-4.542917308825D+02 KE= 3.284717761756D+01 1|1| IMPERIAL COLLEGE-CHWS-111|FOpt|RB3LYP|LANL2DZ|Al2Br2Cl4|QL811|04- Mar-2014|0||# opt=tight b3lyp/lanl2dz geom=connectivity int=ultrafine| |Al2cl4br2 optimisation||0,1|Al,1.3539365559,3.2720038662,0.0000315374 |Al,-1.2533714738,0.6646318051,0.0000315396|Cl,-1.9900603354,-0.071738 6017,1.9156304028|Cl,-1.9899845178,-0.0723330414,-1.9153660958|Cl,2.09 02901907,4.00870957,1.9156303773|Cl,2.0908846293,4.0086337645,-1.91536 60765|Br,-1.2337860181,3.2523558735,-0.000352363|Br,1.3343522592,0.684 2787937,0.0000969781||Version=EM64W-G09RevD.01|State=1-A|HF=-90.462363 |RMSD=4.383e-009|RMSF=1.973e-006|Dipole=-0.0000013,0.0000009,-0.000126 8|Quadrupole=2.0275221,2.0272703,-4.0547924,-5.5169559,0.0010146,-0.00 10146|PG=C01 [X(Al2Br2Cl4)]||@ PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 2 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 04 13:23:11 2014.