Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3340. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\msm11\Desktop\msm11 - 3rd year lab - inorganic\9. al2cl4br 2 1st molecule\msm11 - al2cl4br2 1st molecule 1st opt.chk Default route: MaxDisk=10GB ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------------- msm11 - al2cl4br2 molecule 1 first optimisation ----------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0.70149 0.01377 0.19064 Al 2.08667 2.21104 -0.25661 Cl 1.42863 1.00674 -2.02699 Cl 1.44817 1.06971 2.01959 Cl 1.44813 -2.09813 0.19064 Br 1.28887 4.46396 -0.25661 Br -1.68851 0.0138 0.19064 Cl 4.32667 2.21104 -0.25661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.5363 estimate D2E/DX2 ! ! R2 R(1,4) 2.24 estimate D2E/DX2 ! ! R3 R(1,5) 2.24 estimate D2E/DX2 ! ! R4 R(1,7) 2.39 estimate D2E/DX2 ! ! R5 R(2,3) 2.24 estimate D2E/DX2 ! ! R6 R(2,4) 2.6252 estimate D2E/DX2 ! ! R7 R(2,6) 2.39 estimate D2E/DX2 ! ! R8 R(2,8) 2.24 estimate D2E/DX2 ! ! A1 A(3,1,4) 115.7087 estimate D2E/DX2 ! ! A2 A(3,1,5) 105.8762 estimate D2E/DX2 ! ! A3 A(3,1,7) 106.66 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! A5 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(5,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(3,2,4) 112.3395 estimate D2E/DX2 ! ! A8 A(3,2,6) 114.1253 estimate D2E/DX2 ! ! A9 A(3,2,8) 107.0836 estimate D2E/DX2 ! ! A10 A(4,2,6) 109.1864 estimate D2E/DX2 ! ! A11 A(4,2,8) 104.0768 estimate D2E/DX2 ! ! A12 A(6,2,8) 109.5 estimate D2E/DX2 ! ! A13 A(1,3,2) 66.65 estimate D2E/DX2 ! ! A14 A(1,4,2) 65.043 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -4.4297 estimate D2E/DX2 ! ! D2 D(5,1,3,2) -125.8663 estimate D2E/DX2 ! ! D3 D(7,1,3,2) 117.5921 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 3.8267 estimate D2E/DX2 ! ! D5 D(5,1,4,2) 123.3152 estimate D2E/DX2 ! ! D6 D(7,1,4,2) -116.6848 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 3.6809 estimate D2E/DX2 ! ! D8 D(6,2,3,1) -121.3035 estimate D2E/DX2 ! ! D9 D(8,2,3,1) 117.3458 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -4.2214 estimate D2E/DX2 ! ! D11 D(6,2,4,1) 123.432 estimate D2E/DX2 ! ! D12 D(8,2,4,1) -119.7193 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 0.701492 0.013770 0.190642 2 13 0 2.086668 2.211043 -0.256611 3 17 0 1.428631 1.006745 -2.026993 4 17 0 1.448171 1.069706 2.019594 5 17 0 1.448133 -2.098131 0.190642 6 35 0 1.288870 4.463956 -0.256611 7 35 0 -1.688508 0.013800 0.190642 8 17 0 4.326668 2.211043 -0.256611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.635670 0.000000 3 Cl 2.536264 2.240000 0.000000 4 Cl 2.240000 2.625155 4.047124 0.000000 5 Cl 2.240000 4.379126 3.815565 3.657904 0.000000 6 Br 4.511009 2.390000 3.886657 4.089917 6.579240 7 Br 2.390000 4.390885 3.952266 3.781371 3.781371 8 Cl 4.262622 2.240000 3.603222 3.843111 5.201441 6 7 8 6 Br 0.000000 7 Br 5.372961 0.000000 8 Cl 3.782041 6.419522 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 1.329210 0.439116 0.082055 2 13 0 -1.300802 0.435643 -0.090518 3 17 0 -0.124387 0.538422 -1.993958 4 17 0 0.236452 0.490195 2.036760 5 17 0 2.706690 2.200600 -0.049554 6 35 0 -2.769563 -1.444558 0.049796 7 35 0 2.600429 -1.579235 -0.067483 8 17 0 -2.492261 2.327304 0.049636 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4891809 0.2535207 0.2057640 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1633.5787949379 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.29D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.15542189 A.U. after 16 cycles NFock= 16 Conv=0.25D-08 -V/T= 1.9993 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -479.57367-479.56691-100.92859-100.92157-100.84072 Alpha occ. eigenvalues -- -100.83784 -62.12652 -62.11982 -55.81043 -55.80621 Alpha occ. eigenvalues -- -55.72991 -55.72712 -55.72696 -55.72314 -55.72046 Alpha occ. eigenvalues -- -55.72024 -9.49437 -9.48701 -9.40622 -9.40322 Alpha occ. eigenvalues -- -8.64335 -8.63677 -7.26389 -7.25888 -7.25674 Alpha occ. eigenvalues -- -7.25486 -7.25144 -7.24765 -7.17610 -7.17322 Alpha occ. eigenvalues -- -7.16884 -7.16839 -7.16593 -7.16557 -6.43475 Alpha occ. eigenvalues -- -6.42798 -6.42417 -6.42371 -6.41778 -6.41715 Alpha occ. eigenvalues -- -4.27203 -4.26798 -2.82207 -2.82042 -2.81883 Alpha occ. eigenvalues -- -2.81806 -2.81648 -2.81475 -2.52697 -2.52392 Alpha occ. eigenvalues -- -2.52353 -2.52024 -2.51735 -2.51679 -2.51525 Alpha occ. eigenvalues -- -2.51524 -2.50881 -2.50881 -0.93332 -0.91829 Alpha occ. eigenvalues -- -0.83437 -0.83112 -0.79395 -0.78847 -0.55612 Alpha occ. eigenvalues -- -0.50047 -0.46474 -0.45878 -0.44412 -0.42253 Alpha occ. eigenvalues -- -0.42065 -0.40414 -0.38452 -0.37398 -0.35032 Alpha occ. eigenvalues -- -0.34880 -0.34524 -0.34344 -0.32455 -0.32150 Alpha occ. eigenvalues -- -0.31880 -0.31617 Alpha virt. eigenvalues -- -0.19953 -0.10125 -0.05935 -0.03506 -0.02772 Alpha virt. eigenvalues -- 0.00567 0.03926 0.05091 0.12132 0.14996 Alpha virt. eigenvalues -- 0.15901 0.16631 0.16968 0.18069 0.20225 Alpha virt. eigenvalues -- 0.30435 0.46261 0.48276 0.53495 0.53664 Alpha virt. eigenvalues -- 0.54721 0.57428 0.58098 0.59458 0.59523 Alpha virt. eigenvalues -- 0.62701 0.64025 0.65028 0.65910 0.66969 Alpha virt. eigenvalues -- 0.69015 0.69965 0.70932 0.74273 0.75737 Alpha virt. eigenvalues -- 0.77031 0.78296 0.87480 0.96424 1.01198 Alpha virt. eigenvalues -- 24.33169 24.80003 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.019895 -0.478775 0.075659 0.032610 0.271290 -0.019867 2 Al -0.478775 12.009148 0.033690 0.089317 -0.012853 0.351738 3 Cl 0.075659 0.033690 17.214323 -0.010737 -0.013079 -0.016993 4 Cl 0.032610 0.089317 -0.010737 17.204741 -0.021810 -0.009323 5 Cl 0.271290 -0.012853 -0.013079 -0.021810 17.139004 0.000000 6 Br -0.019867 0.351738 -0.016993 -0.009323 0.000000 34.888252 7 Br 0.349401 -0.016967 -0.013378 -0.022107 -0.023710 -0.000070 8 Cl -0.010178 0.264238 -0.024664 -0.012466 -0.000055 -0.023747 7 8 1 Al 0.349401 -0.010178 2 Al -0.016967 0.264238 3 Cl -0.013378 -0.024664 4 Cl -0.022107 -0.012466 5 Cl -0.023710 -0.000055 6 Br -0.000070 -0.023747 7 Br 34.907348 0.000001 8 Cl 0.000001 17.142957 Mulliken charges: 1 1 Al 0.759965 2 Al 0.760463 3 Cl -0.244822 4 Cl -0.250223 5 Cl -0.338787 6 Br -0.169991 7 Br -0.180519 8 Cl -0.336087 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.759965 2 Al 0.760463 3 Cl -0.244822 4 Cl -0.250223 5 Cl -0.338787 6 Br -0.169991 7 Br -0.180519 8 Cl -0.336087 Electronic spatial extent (au): = 4806.2997 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4220 Y= -1.8660 Z= -0.1712 Tot= 1.9208 Quadrupole moment (field-independent basis, Debye-Ang): XX= -129.3440 YY= -126.1959 ZZ= -114.7259 XY= 0.2752 XZ= 1.2562 YZ= -0.1165 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9220 YY= -2.7740 ZZ= 8.6960 XY= 0.2752 XZ= 1.2562 YZ= -0.1165 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.6933 YYY= -111.1917 ZZZ= -1.2547 XYY= -2.0359 XXY= -55.1614 XXZ= -0.2110 XZZ= -1.8555 YZZ= -28.3239 YYZ= -0.2934 XYZ= 1.1284 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3159.0421 YYYY= -1563.7985 ZZZZ= -756.2079 XXXY= -4.6908 XXXZ= -1.3114 YYYX= -1.1368 YYYZ= 0.6539 ZZZX= -7.4372 ZZZY= 0.0150 XXYY= -815.6211 XXZZ= -632.6437 YYZZ= -385.6881 XXYZ= -0.1834 YYXZ= -2.2632 ZZXY= -0.7718 N-N= 1.633578794938D+03 E-N=-2.104583070658D+04 KE= 7.443187915345D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.048956391 -0.068109126 -0.006008721 2 13 0.043078766 0.070029438 0.009882146 3 17 -0.007955328 -0.012361683 0.008181578 4 17 0.010646763 0.014387443 -0.012122743 5 17 0.000758104 0.017412600 -0.002055908 6 35 0.000275025 -0.021076608 0.001656705 7 35 0.017742109 0.005813236 -0.002160529 8 17 -0.015589047 -0.006095299 0.002627472 ------------------------------------------------------------------- Cartesian Forces: Max 0.070029438 RMS 0.025880299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048316576 RMS 0.019680249 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 --- 0.00527 0.05459 0.07678 0.08882 0.08882 Eigenvalues --- 0.10016 0.10941 0.14065 0.14597 0.17073 Eigenvalues --- 0.17088 0.17088 0.18421 0.18594 0.19468 Eigenvalues --- 0.19506 0.19563 0.25000 RFO step: Lambda=-5.34139915D-02 EMin= 5.26516149D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.679 Iteration 1 RMS(Cart)= 0.06965697 RMS(Int)= 0.00322303 Iteration 2 RMS(Cart)= 0.00290109 RMS(Int)= 0.00097111 Iteration 3 RMS(Cart)= 0.00000505 RMS(Int)= 0.00097111 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.79284 0.00120 0.00000 0.00399 0.00414 4.79698 R2 4.23299 0.02020 0.00000 0.06036 0.06053 4.29352 R3 4.23299 -0.01616 0.00000 -0.04892 -0.04892 4.18407 R4 4.51645 -0.01774 0.00000 -0.08467 -0.08467 4.43177 R5 4.23299 0.02239 0.00000 0.06851 0.06835 4.30134 R6 4.96082 -0.00281 0.00000 -0.01323 -0.01338 4.94745 R7 4.51645 -0.01996 0.00000 -0.09526 -0.09526 4.42119 R8 4.23299 -0.01559 0.00000 -0.04718 -0.04718 4.18581 A1 2.01950 -0.04832 0.00000 -0.11775 -0.11811 1.90139 A2 1.84789 0.00662 0.00000 0.00693 0.00579 1.85367 A3 1.86157 0.00581 0.00000 0.00478 0.00369 1.86526 A4 1.91063 0.01281 0.00000 0.02658 0.02438 1.93501 A5 1.91063 0.01270 0.00000 0.02685 0.02475 1.93539 A6 1.91063 0.01231 0.00000 0.05961 0.05821 1.96885 A7 1.96069 -0.04460 0.00000 -0.10695 -0.10805 1.85264 A8 1.99186 0.01163 0.00000 0.01978 0.01752 2.00939 A9 1.86896 0.01062 0.00000 0.02625 0.02472 1.89368 A10 1.90566 0.00762 0.00000 0.00429 0.00287 1.90854 A11 1.81648 0.00255 0.00000 -0.00001 -0.00024 1.81624 A12 1.91114 0.01276 0.00000 0.05998 0.05874 1.96987 A13 1.16326 0.04642 0.00000 0.11163 0.11227 1.27553 A14 1.13521 0.04655 0.00000 0.11369 0.11451 1.24972 D1 -0.07731 0.00160 0.00000 0.00832 0.00793 -0.06938 D2 -2.19678 0.01069 0.00000 0.04322 0.04228 -2.15450 D3 2.05237 -0.00926 0.00000 -0.03049 -0.02964 2.02273 D4 0.06679 -0.00110 0.00000 -0.00624 -0.00598 0.06081 D5 2.15226 -0.01561 0.00000 -0.05709 -0.05765 2.09461 D6 -2.03653 0.01509 0.00000 0.04863 0.04921 -1.98732 D7 0.06424 -0.00067 0.00000 -0.00500 -0.00497 0.05928 D8 -2.11715 0.01665 0.00000 0.06223 0.06246 -2.05469 D9 2.04807 -0.01441 0.00000 -0.04485 -0.04583 2.00224 D10 -0.07368 0.00122 0.00000 0.00708 0.00689 -0.06678 D11 2.15429 -0.01118 0.00000 -0.04436 -0.04345 2.11085 D12 -2.08950 0.00835 0.00000 0.02678 0.02609 -2.06341 Item Value Threshold Converged? Maximum Force 0.048317 0.000450 NO RMS Force 0.019680 0.000300 NO Maximum Displacement 0.187080 0.001800 NO RMS Displacement 0.070656 0.001200 NO Predicted change in Energy=-2.679763D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.629299 -0.082744 0.199332 2 13 0 2.152677 2.310042 -0.265336 3 17 0 1.406689 0.992381 -1.964812 4 17 0 1.463618 1.099137 1.951244 5 17 0 1.431067 -2.146552 0.186948 6 35 0 1.305009 4.490638 -0.253258 7 35 0 -1.714976 -0.018145 0.187695 8 17 0 4.366744 2.247175 -0.247120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.874373 0.000000 3 Cl 2.538453 2.276169 0.000000 4 Cl 2.272032 2.618075 3.917924 0.000000 5 Cl 2.214112 4.537236 3.805728 3.694361 0.000000 6 Br 4.645131 2.339592 3.895839 4.048119 6.652967 7 Br 2.345193 4.537007 3.924187 3.802878 3.798381 8 Cl 4.426775 2.215034 3.645119 3.818237 5.302023 6 7 8 6 Br 0.000000 7 Br 5.444619 0.000000 8 Cl 3.795707 6.504464 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 1.446397 0.435585 0.087956 2 13 0 -1.421905 0.433661 -0.098744 3 17 0 -0.082226 0.521823 -1.936795 4 17 0 0.178453 0.494714 1.972353 5 17 0 2.747588 2.222177 -0.043514 6 35 0 -2.796543 -1.454473 0.039134 7 35 0 2.646015 -1.574840 -0.050014 8 17 0 -2.552633 2.333389 0.038606 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4950255 0.2474875 0.2000137 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1626.7375712142 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.37D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\msm11\Desktop\msm11 - 3rd year lab - inorganic\9. al2cl4br2 1st molecule\msm11 - al2cl4br2 1st molecule 1st opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.001384 0.003567 -0.001854 Ang= 0.49 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.18589548 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.030293987 -0.043486868 -0.005335809 2 13 0.029026116 0.041038837 0.008490505 3 17 -0.005659733 -0.008361855 0.015699631 4 17 0.008040602 0.011157244 -0.018753571 5 17 0.001217524 0.012056724 -0.001302446 6 35 -0.001429473 -0.011884949 0.000998781 7 35 0.009866128 0.004216960 -0.001372873 8 17 -0.010767176 -0.004736094 0.001575783 ------------------------------------------------------------------- Cartesian Forces: Max 0.043486868 RMS 0.016926370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034936912 RMS 0.013873400 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= -3.05D-02 DEPred=-2.68D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-01 DXNew= 5.0454D-01 9.8090D-01 Trust test= 1.14D+00 RLast= 3.27D-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)= 0.12471259 RMS(Int)= 0.01628801 Iteration 2 RMS(Cart)= 0.02602742 RMS(Int)= 0.00586211 Iteration 3 RMS(Cart)= 0.00026838 RMS(Int)= 0.00585726 Iteration 4 RMS(Cart)= 0.00000168 RMS(Int)= 0.00585726 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00585726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.79698 -0.00426 0.00828 0.00000 0.00875 4.80574 R2 4.29352 0.01093 0.12106 0.00000 0.12181 4.41533 R3 4.18407 -0.01079 -0.09784 0.00000 -0.09784 4.08622 R4 4.43177 -0.00974 -0.16934 0.00000 -0.16934 4.26243 R5 4.30134 0.01143 0.13670 0.00000 0.13599 4.43732 R6 4.94745 -0.00819 -0.02676 0.00000 -0.02726 4.92019 R7 4.42119 -0.01055 -0.19052 0.00000 -0.19052 4.23067 R8 4.18581 -0.01062 -0.09436 0.00000 -0.09436 4.09145 A1 1.90139 -0.03494 -0.23622 0.00000 -0.23804 1.66335 A2 1.85367 0.00396 0.01157 0.00000 0.00550 1.85917 A3 1.86526 0.00403 0.00739 0.00000 0.00213 1.86739 A4 1.93501 0.00709 0.04875 0.00000 0.03482 1.96982 A5 1.93539 0.00767 0.04951 0.00000 0.03651 1.97190 A6 1.96885 0.00975 0.11643 0.00000 0.10765 2.07650 A7 1.85264 -0.03217 -0.21610 0.00000 -0.22194 1.63070 A8 2.00939 0.00633 0.03505 0.00000 0.02095 2.03033 A9 1.89368 0.00577 0.04944 0.00000 0.03900 1.93269 A10 1.90854 0.00484 0.00575 0.00000 -0.00198 1.90655 A11 1.81624 0.00166 -0.00048 0.00000 -0.00149 1.81475 A12 1.96987 0.01040 0.11747 0.00000 0.10955 2.07943 A13 1.27553 0.03348 0.22454 0.00000 0.22764 1.50317 A14 1.24972 0.03366 0.22902 0.00000 0.23349 1.48321 D1 -0.06938 0.00085 0.01587 0.00000 0.01361 -0.05577 D2 -2.15450 0.00870 0.08456 0.00000 0.07842 -2.07608 D3 2.02273 -0.00683 -0.05928 0.00000 -0.05390 1.96883 D4 0.06081 -0.00054 -0.01197 0.00000 -0.01044 0.05037 D5 2.09461 -0.01254 -0.11529 0.00000 -0.11683 1.97778 D6 -1.98732 0.01128 0.09842 0.00000 0.10056 -1.88676 D7 0.05928 -0.00032 -0.00994 0.00000 -0.00936 0.04991 D8 -2.05469 0.01287 0.12492 0.00000 0.12451 -1.93018 D9 2.00224 -0.01107 -0.09166 0.00000 -0.09624 1.90600 D10 -0.06678 0.00066 0.01379 0.00000 0.01237 -0.05442 D11 2.11085 -0.00898 -0.08689 0.00000 -0.08061 2.03024 D12 -2.06341 0.00657 0.05217 0.00000 0.04794 -2.01547 Item Value Threshold Converged? Maximum Force 0.034937 0.000450 NO RMS Force 0.013873 0.000300 NO Maximum Displacement 0.364987 0.001800 NO RMS Displacement 0.144833 0.001200 NO Predicted change in Energy=-2.836171D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.487813 -0.269775 0.223379 2 13 0 2.282751 2.503185 -0.289296 3 17 0 1.366392 0.971409 -1.814966 4 17 0 1.485315 1.150568 1.787607 5 17 0 1.386580 -2.236014 0.180726 6 35 0 1.351895 4.538797 -0.245700 7 35 0 -1.760628 -0.095045 0.183110 8 17 0 4.440009 2.328808 -0.230167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.342745 0.000000 3 Cl 2.543086 2.348131 0.000000 4 Cl 2.336492 2.603652 3.608985 0.000000 5 Cl 2.162336 4.846034 3.777665 3.749766 0.000000 6 Br 4.908059 2.238775 3.897316 3.953762 6.788307 7 Br 2.255580 4.829377 3.861073 3.829113 3.806399 8 Cl 4.751651 2.165102 3.715002 3.766945 5.507255 6 7 8 6 Br 0.000000 7 Br 5.598587 0.000000 8 Cl 3.797465 6.670364 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 1.674403 0.428160 0.106999 2 13 0 -1.660563 0.424017 -0.120871 3 17 0 -0.014039 0.489762 -1.793699 4 17 0 0.080290 0.491140 1.814052 5 17 0 2.826399 2.252605 -0.034425 6 35 0 -2.853048 -1.465117 0.024967 7 35 0 2.744619 -1.552905 -0.025876 8 17 0 -2.679996 2.328403 0.026550 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5153804 0.2354857 0.1892946 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1619.9490298490 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.39D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\msm11\Desktop\msm11 - 3rd year lab - inorganic\9. al2cl4br2 1st molecule\msm11 - al2cl4br2 1st molecule 1st opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.001789 0.005193 -0.004055 Ang= 0.78 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.21714291 A.U. after 14 cycles NFock= 14 Conv=0.14D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.004845519 -0.004793144 -0.003741978 2 13 0.009226938 -0.010675736 0.005885702 3 17 -0.000908439 -0.001229220 0.018974535 4 17 0.002984134 0.004253049 -0.020767998 5 17 0.004119133 -0.000555883 -0.000040019 6 35 -0.009583308 0.013163776 -0.000045928 7 35 -0.012097533 0.002933280 -0.000117699 8 17 0.001413555 -0.003096121 -0.000146614 ------------------------------------------------------------------- Cartesian Forces: Max 0.020767998 RMS 0.008072216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015953966 RMS 0.007176766 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. Eigenvalues --- 0.00538 0.06689 0.08110 0.08887 0.09479 Eigenvalues --- 0.09634 0.11361 0.14103 0.14489 0.14829 Eigenvalues --- 0.14937 0.16077 0.16712 0.17086 0.17088 Eigenvalues --- 0.17835 0.18387 0.20453 RFO step: Lambda=-1.49401635D-02 EMin= 5.37778105D-03 Quartic linear search produced a step of 0.29900. Iteration 1 RMS(Cart)= 0.11136955 RMS(Int)= 0.00644375 Iteration 2 RMS(Cart)= 0.00557147 RMS(Int)= 0.00299555 Iteration 3 RMS(Cart)= 0.00000714 RMS(Int)= 0.00299555 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00299555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.80574 -0.00876 0.00262 -0.10121 -0.09844 4.70729 R2 4.41533 -0.00241 0.03642 -0.00783 0.02912 4.44445 R3 4.08622 0.00222 -0.02926 0.01086 -0.01840 4.06782 R4 4.26243 0.01229 -0.05063 0.14451 0.09388 4.35631 R5 4.43732 -0.00360 0.04066 -0.01276 0.02738 4.46470 R6 4.92019 -0.01183 -0.00815 -0.14793 -0.15625 4.76394 R7 4.23067 0.01595 -0.05697 0.18766 0.13069 4.36136 R8 4.09145 0.00165 -0.02821 0.00744 -0.02078 4.07067 A1 1.66335 -0.01515 -0.07118 -0.09539 -0.16731 1.49604 A2 1.85917 0.00120 0.00164 -0.00375 -0.00665 1.85252 A3 1.86739 0.00296 0.00064 0.01211 0.01027 1.87766 A4 1.96982 -0.00026 0.01041 -0.00703 -0.00432 1.96550 A5 1.97190 0.00164 0.01092 0.01004 0.01534 1.98724 A6 2.07650 0.00527 0.03219 0.05093 0.07909 2.15558 A7 1.63070 -0.01373 -0.06636 -0.08047 -0.15034 1.48036 A8 2.03033 -0.00007 0.00626 -0.00858 -0.00891 2.02142 A9 1.93269 -0.00044 0.01166 -0.00156 0.00544 1.93812 A10 1.90655 0.00250 -0.00059 0.00225 -0.00316 1.90339 A11 1.81475 0.00136 -0.00045 0.00377 0.00227 1.81702 A12 2.07943 0.00602 0.03276 0.05329 0.08266 2.16209 A13 1.50317 0.01435 0.06806 0.08452 0.15386 1.65703 A14 1.48321 0.01452 0.06981 0.09203 0.16474 1.64795 D1 -0.05577 -0.00004 0.00407 0.00822 0.01169 -0.04407 D2 -2.07608 0.00561 0.02345 0.05236 0.07167 -2.00441 D3 1.96883 -0.00337 -0.01612 -0.01468 -0.02864 1.94019 D4 0.05037 0.00010 -0.00312 -0.00617 -0.00909 0.04127 D5 1.97778 -0.00597 -0.03493 -0.05837 -0.09147 1.88630 D6 -1.88676 0.00379 0.03007 0.02439 0.05454 -1.83222 D7 0.04991 0.00016 -0.00280 -0.00574 -0.00874 0.04117 D8 -1.93018 0.00507 0.03723 0.03958 0.07449 -1.85569 D9 1.90600 -0.00411 -0.02878 -0.03509 -0.06469 1.84131 D10 -0.05442 -0.00009 0.00370 0.00744 0.01084 -0.04357 D11 2.03024 -0.00546 -0.02410 -0.03631 -0.05703 1.97321 D12 -2.01547 0.00418 0.01433 0.03208 0.04458 -1.97089 Item Value Threshold Converged? Maximum Force 0.015954 0.000450 NO RMS Force 0.007177 0.000300 NO Maximum Displacement 0.316392 0.001800 NO RMS Displacement 0.109845 0.001200 NO Predicted change in Energy=-1.028532D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.421341 -0.371531 0.229630 2 13 0 2.369724 2.583828 -0.290407 3 17 0 1.352989 0.952202 -1.663730 4 17 0 1.509839 1.181850 1.620179 5 17 0 1.420714 -2.277335 0.176283 6 35 0 1.331128 4.644253 -0.240186 7 35 0 -1.871286 -0.135102 0.182970 8 17 0 4.505676 2.313767 -0.220047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.577818 0.000000 3 Cl 2.490993 2.362619 0.000000 4 Cl 2.351903 2.520969 3.295664 0.000000 5 Cl 2.152599 4.974869 3.717546 3.749499 0.000000 6 Br 5.119231 2.307933 3.957043 3.934607 6.934685 7 Br 2.305258 5.059924 3.871496 3.902812 3.927655 8 Cl 4.908649 2.154106 3.725254 3.693604 5.545474 6 7 8 6 Br 0.000000 7 Br 5.768600 0.000000 8 Cl 3.938188 6.842882 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 1.791918 0.451155 0.114892 2 13 0 -1.777839 0.463183 -0.124842 3 17 0 0.030085 0.505521 -1.645232 4 17 0 0.011446 0.511713 1.650373 5 17 0 2.831948 2.330919 -0.021152 6 35 0 -2.925684 -1.534065 0.016607 7 35 0 2.842492 -1.596716 -0.014452 8 17 0 -2.712969 2.398374 0.019183 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5069649 0.2282987 0.1786384 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1600.7681245285 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.46D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\msm11\Desktop\msm11 - 3rd year lab - inorganic\9. al2cl4br2 1st molecule\msm11 - al2cl4br2 1st molecule 1st opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000188 0.003086 -0.002299 Ang= 0.44 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22615165 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.002598884 0.009228885 -0.005507213 2 13 -0.009232253 -0.003061410 0.006942006 3 17 -0.000322794 0.000354485 0.004133058 4 17 0.000908995 0.002311239 -0.005158974 5 17 0.002557087 -0.003488778 0.000955863 6 35 0.001654296 -0.004417109 -0.001302546 7 35 0.002998005 -0.000487988 0.001173120 8 17 0.004035548 -0.000439324 -0.001235314 ------------------------------------------------------------------- Cartesian Forces: Max 0.009232253 RMS 0.004017277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007006492 RMS 0.002561055 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 DE= -9.01D-03 DEPred=-1.03D-02 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 4.58D-01 DXNew= 8.4853D-01 1.3750D+00 Trust test= 8.76D-01 RLast= 4.58D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00545 0.05959 0.08884 0.09521 0.09888 Eigenvalues --- 0.11674 0.12183 0.12485 0.12566 0.12685 Eigenvalues --- 0.13390 0.17079 0.17088 0.17183 0.17252 Eigenvalues --- 0.17981 0.18735 0.21269 RFO step: Lambda=-1.99918712D-03 EMin= 5.45388498D-03 Quartic linear search produced a step of -0.04566. Iteration 1 RMS(Cart)= 0.03546485 RMS(Int)= 0.00044994 Iteration 2 RMS(Cart)= 0.00059445 RMS(Int)= 0.00016391 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00016391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70729 -0.00498 0.00449 -0.07079 -0.06631 4.64099 R2 4.44445 -0.00207 -0.00133 -0.01128 -0.01263 4.43182 R3 4.06782 0.00425 0.00084 0.02355 0.02439 4.09221 R4 4.35631 -0.00305 -0.00429 -0.01783 -0.02212 4.33419 R5 4.46470 -0.00334 -0.00125 -0.01949 -0.02071 4.44399 R6 4.76394 -0.00701 0.00713 -0.10759 -0.10045 4.66349 R7 4.36136 -0.00472 -0.00597 -0.03047 -0.03644 4.32492 R8 4.07067 0.00402 0.00095 0.02187 0.02282 4.09349 A1 1.49604 0.00158 0.00764 -0.00791 -0.00039 1.49565 A2 1.85252 0.00077 0.00030 0.00650 0.00700 1.85952 A3 1.87766 0.00173 -0.00047 0.01579 0.01528 1.89294 A4 1.96550 -0.00217 0.00020 -0.01637 -0.01613 1.94937 A5 1.98724 -0.00130 -0.00070 -0.00588 -0.00643 1.98081 A6 2.15558 0.00061 -0.00361 0.00864 0.00485 2.16043 A7 1.48036 0.00220 0.00686 0.00127 0.00818 1.48854 A8 2.02142 -0.00257 0.00041 -0.01846 -0.01802 2.00340 A9 1.93812 -0.00144 -0.00025 -0.01028 -0.01070 1.92743 A10 1.90339 0.00090 0.00014 0.00818 0.00839 1.91178 A11 1.81702 0.00196 -0.00010 0.01745 0.01745 1.83446 A12 2.16209 0.00068 -0.00377 0.00853 0.00440 2.16649 A13 1.65703 -0.00199 -0.00703 0.00080 -0.00641 1.65062 A14 1.64795 -0.00178 -0.00752 0.00782 0.00004 1.64799 D1 -0.04407 0.00018 -0.00053 0.02473 0.02398 -0.02009 D2 -2.00441 0.00197 -0.00327 0.04377 0.04066 -1.96376 D3 1.94019 -0.00059 0.00131 0.01697 0.01800 1.95819 D4 0.04127 -0.00014 0.00042 -0.02238 -0.02213 0.01914 D5 1.88630 0.00126 0.00418 -0.01923 -0.01533 1.87097 D6 -1.83222 -0.00265 -0.00249 -0.03584 -0.03827 -1.87050 D7 0.04117 -0.00013 0.00040 -0.02230 -0.02206 0.01911 D8 -1.85569 -0.00202 -0.00340 -0.03076 -0.03392 -1.88961 D9 1.84131 0.00280 0.00295 -0.00309 -0.00043 1.84088 D10 -0.04357 0.00017 -0.00050 0.02413 0.02357 -0.02000 D11 1.97321 -0.00175 0.00260 0.00552 0.00784 1.98105 D12 -1.97089 0.00114 -0.00204 0.03448 0.03255 -1.93834 Item Value Threshold Converged? Maximum Force 0.007006 0.000450 NO RMS Force 0.002561 0.000300 NO Maximum Displacement 0.090524 0.001800 NO RMS Displacement 0.035631 0.001200 NO Predicted change in Energy=-1.042353D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.420497 -0.349585 0.206231 2 13 0 2.356804 2.568435 -0.261431 3 17 0 1.326895 0.975948 -1.651962 4 17 0 1.482898 1.206970 1.602114 5 17 0 1.466802 -2.245350 0.179176 6 35 0 1.349431 4.623400 -0.246054 7 35 0 -1.864631 -0.153750 0.191003 8 17 0 4.501429 2.265864 -0.224384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.533105 0.000000 3 Cl 2.455906 2.351659 0.000000 4 Cl 2.345217 2.467813 3.265994 0.000000 5 Cl 2.165504 4.915156 3.708018 3.734102 0.000000 6 Br 5.079179 2.288650 3.909091 3.886584 6.882900 7 Br 2.293555 5.043362 3.854682 3.879271 3.933620 8 Cl 4.866210 2.166180 3.712078 3.683596 5.451868 6 7 8 6 Br 0.000000 7 Br 5.774286 0.000000 8 Cl 3.936183 6.823034 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 1.767865 0.442932 0.091557 2 13 0 -1.760281 0.446290 -0.095543 3 17 0 0.019270 0.466585 -1.632777 4 17 0 0.000724 0.469565 1.633162 5 17 0 2.765487 2.361962 -0.015607 6 35 0 -2.912574 -1.528176 0.012279 7 35 0 2.861511 -1.570484 -0.010869 8 17 0 -2.686150 2.401488 0.015367 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5118200 0.2307270 0.1802491 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1609.4533102818 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\msm11\Desktop\msm11 - 3rd year lab - inorganic\9. al2cl4br2 1st molecule\msm11 - al2cl4br2 1st molecule 1st opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000205 0.000028 -0.002721 Ang= -0.31 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22762973 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000035979 0.002654869 -0.005182592 2 13 -0.001590648 -0.003750205 0.005680729 3 17 -0.000764853 -0.001154640 0.000355144 4 17 0.001478876 0.002252780 -0.000653611 5 17 0.000519904 -0.000168930 0.000903780 6 35 -0.000270237 0.000445081 -0.000996085 7 35 0.000068510 -0.000394129 0.000959204 8 17 0.000522469 0.000115175 -0.001066568 ------------------------------------------------------------------- Cartesian Forces: Max 0.005680729 RMS 0.002014430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003516597 RMS 0.001451820 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 3 4 5 DE= -1.48D-03 DEPred=-1.04D-03 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 1.4270D+00 4.9851D-01 Trust test= 1.42D+00 RLast= 1.66D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00529 0.03668 0.08744 0.08967 0.09572 Eigenvalues --- 0.11187 0.11916 0.12390 0.12548 0.12662 Eigenvalues --- 0.13845 0.17064 0.17088 0.17139 0.17916 Eigenvalues --- 0.18731 0.19622 0.21785 RFO step: Lambda=-6.82847318D-04 EMin= 5.28512919D-03 Quartic linear search produced a step of 0.70008. Iteration 1 RMS(Cart)= 0.04169029 RMS(Int)= 0.00097866 Iteration 2 RMS(Cart)= 0.00103211 RMS(Int)= 0.00053654 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00053654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.64099 -0.00262 -0.04642 -0.02991 -0.07634 4.56465 R2 4.43182 0.00099 -0.00885 0.01304 0.00416 4.43597 R3 4.09221 0.00039 0.01707 -0.00560 0.01147 4.10368 R4 4.33419 -0.00011 -0.01548 0.01002 -0.00546 4.32873 R5 4.44399 0.00021 -0.01450 0.00785 -0.00661 4.43739 R6 4.66349 -0.00352 -0.07032 -0.04203 -0.11235 4.55114 R7 4.32492 0.00051 -0.02551 0.02882 0.00330 4.32823 R8 4.09349 0.00048 0.01597 -0.00419 0.01179 4.10527 A1 1.49565 0.00172 -0.00027 0.01216 0.01161 1.50726 A2 1.85952 0.00059 0.00490 0.00765 0.01262 1.87214 A3 1.89294 0.00165 0.01070 0.01777 0.02816 1.92110 A4 1.94937 -0.00194 -0.01129 -0.01690 -0.02883 1.92054 A5 1.98081 -0.00091 -0.00450 -0.00630 -0.01117 1.96965 A6 2.16043 0.00006 0.00340 -0.00311 -0.00084 2.15960 A7 1.48854 0.00205 0.00573 0.01561 0.02129 1.50983 A8 2.00340 -0.00174 -0.01262 -0.01362 -0.02692 1.97648 A9 1.92743 -0.00133 -0.00749 -0.01143 -0.02001 1.90742 A10 1.91178 0.00107 0.00587 0.01249 0.01814 1.92992 A11 1.83446 0.00143 0.01221 0.01543 0.02767 1.86213 A12 2.16649 -0.00003 0.00308 -0.00431 -0.00283 2.16366 A13 1.65062 -0.00191 -0.00449 -0.01466 -0.01936 1.63126 A14 1.64799 -0.00186 0.00003 -0.01287 -0.01317 1.63483 D1 -0.02009 -0.00004 0.01679 0.00654 0.02286 0.00277 D2 -1.96376 0.00147 0.02846 0.02039 0.04905 -1.91471 D3 1.95819 -0.00033 0.01260 0.00501 0.01716 1.97535 D4 0.01914 0.00005 -0.01549 -0.00602 -0.02184 -0.00270 D5 1.87097 0.00129 -0.01073 0.00637 -0.00513 1.86584 D6 -1.87050 -0.00244 -0.02680 -0.03028 -0.05668 -1.92718 D7 0.01911 0.00005 -0.01545 -0.00600 -0.02180 -0.00270 D8 -1.88961 -0.00194 -0.02375 -0.02596 -0.04893 -1.93854 D9 1.84088 0.00231 -0.00030 0.01602 0.01468 1.85556 D10 -0.02000 -0.00004 0.01650 0.00646 0.02278 0.00278 D11 1.98105 -0.00109 0.00549 -0.00162 0.00340 1.98445 D12 -1.93834 0.00080 0.02279 0.01413 0.03701 -1.90133 Item Value Threshold Converged? Maximum Force 0.003517 0.000450 NO RMS Force 0.001452 0.000300 NO Maximum Displacement 0.105517 0.001800 NO RMS Displacement 0.042057 0.001200 NO Predicted change in Energy=-7.195855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.423305 -0.322040 0.166673 2 13 0 2.343075 2.541943 -0.215599 3 17 0 1.306263 1.000330 -1.651678 4 17 0 1.456843 1.226351 1.596586 5 17 0 1.515338 -2.198937 0.188197 6 35 0 1.368034 4.614002 -0.257973 7 35 0 -1.862624 -0.179744 0.204442 8 17 0 4.489890 2.210027 -0.235955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.469012 0.000000 3 Cl 2.415508 2.348163 0.000000 4 Cl 2.347416 2.408362 3.259598 0.000000 5 Cl 2.171576 4.829508 3.696507 3.703995 0.000000 6 Br 5.043545 2.290399 3.873609 3.863089 6.829122 7 Br 2.290665 5.027118 3.857409 3.864456 3.935484 8 Cl 4.807346 2.172417 3.688240 3.677663 5.335431 6 7 8 6 Br 0.000000 7 Br 5.799222 0.000000 8 Cl 3.940249 6.801425 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 1.736409 0.434395 0.050082 2 13 0 -1.731229 0.436641 -0.047531 3 17 0 0.002291 0.432505 -1.631438 4 17 0 -0.001415 0.432039 1.628158 5 17 0 2.687234 2.385918 -0.006806 6 35 0 -2.910256 -1.526219 0.007255 7 35 0 2.888920 -1.544395 -0.006986 8 17 0 -2.648143 2.405302 0.007581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5149616 0.2325803 0.1816283 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1615.7522476628 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.44D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\msm11\Desktop\msm11 - 3rd year lab - inorganic\9. al2cl4br2 1st molecule\msm11 - al2cl4br2 1st molecule 1st opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000226 -0.000369 -0.002631 Ang= -0.31 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22842082 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000752820 -0.002660257 -0.003533598 2 13 0.002854791 0.001562067 0.002723070 3 17 -0.001300912 -0.002117070 -0.002142780 4 17 0.001204903 0.001589391 0.002891573 5 17 -0.000465632 0.001097665 0.000460991 6 35 0.000047072 0.000389749 -0.000474735 7 35 -0.000486930 -0.000262292 0.000520402 8 17 -0.001100472 0.000400747 -0.000444922 ------------------------------------------------------------------- Cartesian Forces: Max 0.003533598 RMS 0.001650758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003440854 RMS 0.001025298 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 4 5 6 DE= -7.91D-04 DEPred=-7.20D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 1.4270D+00 5.6936D-01 Trust test= 1.10D+00 RLast= 1.90D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00538 0.03296 0.08608 0.09017 0.09666 Eigenvalues --- 0.10846 0.11756 0.12646 0.12791 0.12936 Eigenvalues --- 0.13828 0.17006 0.17086 0.17131 0.17717 Eigenvalues --- 0.18704 0.20976 0.24217 RFO step: Lambda=-2.18874129D-04 EMin= 5.37660042D-03 Quartic linear search produced a step of 0.15684. Iteration 1 RMS(Cart)= 0.02007841 RMS(Int)= 0.00024464 Iteration 2 RMS(Cart)= 0.00025276 RMS(Int)= 0.00014689 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.56465 -0.00012 -0.01197 -0.00803 -0.02001 4.54464 R2 4.43597 0.00344 0.00065 0.01941 0.02006 4.45603 R3 4.10368 -0.00118 0.00180 -0.00362 -0.00182 4.10186 R4 4.32873 0.00048 -0.00086 0.00238 0.00152 4.33025 R5 4.43739 0.00335 -0.00104 0.01815 0.01712 4.45451 R6 4.55114 0.00068 -0.01762 -0.00265 -0.02027 4.53087 R7 4.32823 0.00034 0.00052 -0.00282 -0.00230 4.32593 R8 4.10527 -0.00114 0.00185 -0.00378 -0.00193 4.10334 A1 1.50726 0.00034 0.00182 -0.00039 0.00136 1.50862 A2 1.87214 0.00038 0.00198 0.00418 0.00614 1.87828 A3 1.92110 0.00108 0.00442 0.00982 0.01414 1.93524 A4 1.92054 -0.00097 -0.00452 -0.00919 -0.01388 1.90666 A5 1.96965 -0.00033 -0.00175 -0.00325 -0.00512 1.96453 A6 2.15960 -0.00016 -0.00013 0.00026 -0.00023 2.15936 A7 1.50983 0.00019 0.00334 -0.00129 0.00202 1.51185 A8 1.97648 -0.00048 -0.00422 -0.00635 -0.01070 1.96578 A9 1.90742 -0.00047 -0.00314 -0.00448 -0.00787 1.89955 A10 1.92992 0.00086 0.00285 0.00662 0.00937 1.93929 A11 1.86213 0.00075 0.00434 0.00825 0.01257 1.87471 A12 2.16366 -0.00046 -0.00044 -0.00108 -0.00196 2.16170 A13 1.63126 -0.00016 -0.00304 0.00161 -0.00149 1.62977 A14 1.63483 -0.00038 -0.00207 0.00002 -0.00213 1.63269 D1 0.00277 -0.00008 0.00359 0.00975 0.01323 0.01600 D2 -1.91471 0.00081 0.00769 0.01932 0.02710 -1.88761 D3 1.97535 -0.00022 0.00269 0.00698 0.00953 1.98488 D4 -0.00270 0.00008 -0.00343 -0.00952 -0.01303 -0.01573 D5 1.86584 0.00057 -0.00080 -0.00563 -0.00664 1.85920 D6 -1.92718 -0.00122 -0.00889 -0.01976 -0.02852 -1.95570 D7 -0.00270 0.00008 -0.00342 -0.00952 -0.01303 -0.01573 D8 -1.93854 -0.00089 -0.00767 -0.01555 -0.02305 -1.96159 D9 1.85556 0.00092 0.00230 -0.00140 0.00064 1.85620 D10 0.00278 -0.00008 0.00357 0.00978 0.01327 0.01605 D11 1.98445 -0.00044 0.00053 0.00311 0.00348 1.98792 D12 -1.90133 0.00033 0.00581 0.01452 0.02038 -1.88095 Item Value Threshold Converged? Maximum Force 0.003441 0.000450 NO RMS Force 0.001025 0.000300 NO Maximum Displacement 0.050577 0.001800 NO RMS Displacement 0.020090 0.001200 NO Predicted change in Energy=-1.308432D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.418604 -0.319392 0.149076 2 13 0 2.344356 2.540631 -0.197544 3 17 0 1.293414 1.012316 -1.652286 4 17 0 1.441117 1.234214 1.598586 5 17 0 1.534943 -2.180428 0.192481 6 35 0 1.389984 4.620272 -0.265572 7 35 0 -1.869222 -0.206508 0.211877 8 17 0 4.486928 2.190827 -0.241924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.465313 0.000000 3 Cl 2.404921 2.357223 0.000000 4 Cl 2.358030 2.397634 3.261783 0.000000 5 Cl 2.170611 4.805794 3.695283 3.694011 0.000000 6 Br 5.051316 2.289183 3.866477 3.865630 6.817649 7 Br 2.291470 5.046646 3.868191 3.867426 3.935108 8 Cl 4.796389 2.171393 3.684636 3.685045 5.292523 6 7 8 6 Br 0.000000 7 Br 5.843645 0.000000 8 Cl 3.936219 6.808362 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 1.733229 0.431467 0.030223 2 13 0 -1.731610 0.430515 -0.027113 3 17 0 -0.004937 0.412341 -1.631722 4 17 0 0.001046 0.411931 1.630056 5 17 0 2.653315 2.397127 -0.004013 6 35 0 -2.924600 -1.522965 0.005289 7 35 0 2.919032 -1.528999 -0.005527 8 17 0 -2.639199 2.402894 0.003792 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5172143 0.2312695 0.1811255 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1615.1389374970 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.44D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\msm11\Desktop\msm11 - 3rd year lab - inorganic\9. al2cl4br2 1st molecule\msm11 - al2cl4br2 1st molecule 1st opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.000261 -0.001500 Ang= -0.17 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22862252 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000937278 -0.002291822 -0.002343303 2 13 0.002607317 0.001461289 0.001599996 3 17 -0.001142094 -0.001862231 -0.001934058 4 17 0.000906840 0.001160721 0.002575852 5 17 -0.000360675 0.000710530 0.000213565 6 35 -0.000117286 0.000717258 -0.000227142 7 35 -0.000134605 -0.000168461 0.000268260 8 17 -0.000822218 0.000272717 -0.000153171 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607317 RMS 0.001332067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002979630 RMS 0.000803989 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.02D-04 DEPred=-1.31D-04 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 7.58D-02 DXNew= 1.4270D+00 2.2748D-01 Trust test= 1.54D+00 RLast= 7.58D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00528 0.02802 0.07881 0.09110 0.09720 Eigenvalues --- 0.09921 0.11413 0.12672 0.12814 0.12983 Eigenvalues --- 0.13791 0.16391 0.17068 0.17106 0.17678 Eigenvalues --- 0.18297 0.18712 0.21078 RFO step: Lambda=-1.04704397D-04 EMin= 5.27821272D-03 Quartic linear search produced a step of 1.42160. Iteration 1 RMS(Cart)= 0.02799997 RMS(Int)= 0.00045894 Iteration 2 RMS(Cart)= 0.00047964 RMS(Int)= 0.00026750 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00026750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.54464 0.00011 -0.02844 0.00360 -0.02484 4.51980 R2 4.45603 0.00285 0.02851 0.01346 0.04197 4.49800 R3 4.10186 -0.00079 -0.00259 -0.00100 -0.00359 4.09827 R4 4.33025 0.00013 0.00216 -0.00540 -0.00323 4.32702 R5 4.45451 0.00298 0.02434 0.01563 0.03997 4.49447 R6 4.53087 0.00094 -0.02882 0.01382 -0.01500 4.51587 R7 4.32593 0.00071 -0.00327 0.00839 0.00513 4.33106 R8 4.10334 -0.00085 -0.00275 -0.00215 -0.00490 4.09844 A1 1.50862 0.00017 0.00194 -0.00038 0.00145 1.51007 A2 1.87828 0.00016 0.00874 -0.00025 0.00839 1.88667 A3 1.93524 0.00059 0.02010 0.00056 0.02042 1.95566 A4 1.90666 -0.00049 -0.01974 0.00007 -0.01995 1.88670 A5 1.96453 -0.00014 -0.00728 -0.00001 -0.00747 1.95705 A6 2.15936 -0.00014 -0.00033 -0.00008 -0.00115 2.15821 A7 1.51185 -0.00003 0.00287 -0.00300 -0.00022 1.51162 A8 1.96578 -0.00006 -0.01522 0.00210 -0.01319 1.95259 A9 1.89955 -0.00018 -0.01119 0.00118 -0.01036 1.88919 A10 1.93929 0.00050 0.01331 0.00063 0.01369 1.95297 A11 1.87471 0.00028 0.01787 -0.00151 0.01630 1.89100 A12 2.16170 -0.00035 -0.00278 -0.00039 -0.00389 2.15781 A13 1.62977 0.00002 -0.00212 0.00268 0.00038 1.63015 A14 1.63269 -0.00015 -0.00303 0.00075 -0.00245 1.63025 D1 0.01600 -0.00009 0.01881 -0.00145 0.01719 0.03319 D2 -1.88761 0.00037 0.03853 -0.00139 0.03735 -1.85026 D3 1.98488 -0.00012 0.01355 -0.00155 0.01169 1.99657 D4 -0.01573 0.00008 -0.01853 0.00142 -0.01730 -0.03303 D5 1.85920 0.00029 -0.00944 0.00103 -0.00881 1.85039 D6 -1.95570 -0.00062 -0.04055 0.00096 -0.03933 -1.99504 D7 -0.01573 0.00008 -0.01853 0.00142 -0.01732 -0.03305 D8 -1.96159 -0.00044 -0.03277 0.00179 -0.03075 -1.99234 D9 1.85620 0.00035 0.00091 -0.00114 -0.00066 1.85554 D10 0.01605 -0.00009 0.01887 -0.00149 0.01716 0.03321 D11 1.98792 -0.00012 0.00494 -0.00034 0.00420 1.99213 D12 -1.88095 0.00009 0.02897 -0.00172 0.02740 -1.85355 Item Value Threshold Converged? Maximum Force 0.002980 0.000450 NO RMS Force 0.000804 0.000300 NO Maximum Displacement 0.077910 0.001800 NO RMS Displacement 0.027988 0.001200 NO Predicted change in Energy=-1.585350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.408912 -0.320228 0.123652 2 13 0 2.349289 2.543121 -0.173488 3 17 0 1.273887 1.024754 -1.654950 4 17 0 1.420541 1.244597 1.604690 5 17 0 1.557519 -2.158281 0.198275 6 35 0 1.423385 4.637126 -0.276628 7 35 0 -1.877563 -0.247736 0.222515 8 17 0 4.484156 2.168579 -0.249375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.471616 0.000000 3 Cl 2.391774 2.378373 0.000000 4 Cl 2.380240 2.389697 3.270335 0.000000 5 Cl 2.168712 4.782080 3.694131 3.684610 0.000000 6 Br 5.075898 2.291898 3.869284 3.879255 6.813303 7 Br 2.289759 5.080549 3.882749 3.874914 3.930720 8 Cl 4.789668 2.168801 3.686435 3.698248 5.242835 6 7 8 6 Br 0.000000 7 Br 5.916695 0.000000 8 Cl 3.932275 6.821490 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 1.735508 0.424275 0.001595 2 13 0 -1.736108 0.425047 0.000059 3 17 0 -0.008792 0.385049 -1.634394 4 17 0 0.005465 0.385419 1.635910 5 17 0 2.616356 2.406045 -0.000142 6 35 0 -2.954967 -1.515873 0.002035 7 35 0 2.961722 -1.509472 -0.002653 8 17 0 -2.626478 2.402656 -0.001364 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5202875 0.2285180 0.1799203 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1612.3227280253 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\msm11\Desktop\msm11 - 3rd year lab - inorganic\9. al2cl4br2 1st molecule\msm11 - al2cl4br2 1st molecule 1st opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000041 -0.000220 -0.001284 Ang= 0.15 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22880300 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000020360 -0.000915896 -0.000395063 2 13 0.000687184 0.001166934 0.000228664 3 17 -0.000531430 -0.000883388 -0.000805027 4 17 0.000436290 0.000538788 0.000852817 5 17 -0.000059604 0.000040646 -0.000099146 6 35 0.000059474 -0.000002548 0.000113956 7 35 -0.000429782 0.000057276 -0.000053473 8 17 -0.000141772 -0.000001811 0.000157272 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166934 RMS 0.000502811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001309322 RMS 0.000331585 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.80D-04 DEPred=-1.59D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 1.4270D+00 3.2911D-01 Trust test= 1.14D+00 RLast= 1.10D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00550 0.02607 0.07132 0.08922 0.09418 Eigenvalues --- 0.09908 0.11260 0.12662 0.12803 0.13008 Eigenvalues --- 0.13730 0.14097 0.17015 0.17088 0.17662 Eigenvalues --- 0.18283 0.18724 0.21072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.12651368D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17544 -0.17544 Iteration 1 RMS(Cart)= 0.00424315 RMS(Int)= 0.00002670 Iteration 2 RMS(Cart)= 0.00000323 RMS(Int)= 0.00002650 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51980 0.00010 -0.00436 0.00332 -0.00104 4.51876 R2 4.49800 0.00109 0.00736 0.00512 0.01249 4.51049 R3 4.09827 -0.00007 -0.00063 -0.00032 -0.00094 4.09733 R4 4.32702 0.00043 -0.00057 0.00481 0.00425 4.33126 R5 4.49447 0.00131 0.00701 0.00666 0.01367 4.50814 R6 4.51587 0.00031 -0.00263 0.00570 0.00307 4.51894 R7 4.33106 -0.00003 0.00090 -0.00212 -0.00122 4.32984 R8 4.09844 -0.00014 -0.00086 -0.00074 -0.00160 4.09684 A1 1.51007 -0.00004 0.00025 -0.00095 -0.00071 1.50936 A2 1.88667 -0.00011 0.00147 -0.00135 0.00010 1.88677 A3 1.95566 -0.00013 0.00358 -0.00221 0.00135 1.95700 A4 1.88670 0.00016 -0.00350 0.00265 -0.00088 1.88583 A5 1.95705 0.00008 -0.00131 0.00084 -0.00050 1.95656 A6 2.15821 0.00003 -0.00020 0.00056 0.00028 2.15850 A7 1.51162 -0.00013 -0.00004 -0.00177 -0.00181 1.50981 A8 1.95259 0.00028 -0.00231 0.00290 0.00058 1.95316 A9 1.88919 0.00015 -0.00182 0.00203 0.00019 1.88937 A10 1.95297 -0.00007 0.00240 -0.00134 0.00103 1.95401 A11 1.89100 -0.00026 0.00286 -0.00318 -0.00033 1.89067 A12 2.15781 -0.00001 -0.00068 0.00058 -0.00017 2.15764 A13 1.63015 0.00009 0.00007 0.00164 0.00169 1.63184 A14 1.63025 0.00009 -0.00043 0.00144 0.00100 1.63124 D1 0.03319 -0.00005 0.00302 -0.00559 -0.00259 0.03059 D2 -1.85026 -0.00020 0.00655 -0.00802 -0.00145 -1.85171 D3 1.99657 0.00000 0.00205 -0.00531 -0.00329 1.99328 D4 -0.03303 0.00004 -0.00303 0.00556 0.00251 -0.03052 D5 1.85039 -0.00009 -0.00155 0.00394 0.00235 1.85274 D6 -1.99504 0.00019 -0.00690 0.00827 0.00140 -1.99364 D7 -0.03305 0.00004 -0.00304 0.00557 0.00252 -0.03053 D8 -1.99234 0.00014 -0.00540 0.00746 0.00209 -1.99026 D9 1.85554 -0.00027 -0.00012 0.00173 0.00158 1.85712 D10 0.03321 -0.00005 0.00301 -0.00562 -0.00262 0.03059 D11 1.99213 0.00019 0.00074 -0.00334 -0.00264 1.98948 D12 -1.85355 -0.00016 0.00481 -0.00703 -0.00221 -1.85576 Item Value Threshold Converged? Maximum Force 0.001309 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.012281 0.001800 NO RMS Displacement 0.004243 0.001200 NO Predicted change in Energy=-1.770356D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.407140 -0.323435 0.121655 2 13 0 2.351721 2.546585 -0.172744 3 17 0 1.274532 1.020062 -1.656154 4 17 0 1.424491 1.244674 1.605932 5 17 0 1.553770 -2.162068 0.197876 6 35 0 1.423557 4.638831 -0.276946 7 35 0 -1.881352 -0.247794 0.223503 8 17 0 4.486267 2.175077 -0.248429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.479235 0.000000 3 Cl 2.391225 2.385606 0.000000 4 Cl 2.386848 2.391320 3.273246 0.000000 5 Cl 2.168212 4.790145 3.693420 3.688526 0.000000 6 Br 5.080952 2.291253 3.875553 3.881435 6.818697 7 Br 2.292005 5.087678 3.885894 3.881645 3.932577 8 Cl 4.797792 2.167956 3.692017 3.698483 5.254479 6 7 8 6 Br 0.000000 7 Br 5.920471 0.000000 8 Cl 3.930787 6.829319 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 1.738669 0.425902 -0.000299 2 13 0 -1.740566 0.424701 0.000594 3 17 0 -0.005214 0.388714 -1.635979 4 17 0 0.002555 0.389026 1.637258 5 17 0 2.620258 2.406796 -0.000256 6 35 0 -2.955845 -1.517705 0.000864 7 35 0 2.964621 -1.510675 -0.001177 8 17 0 -2.634217 2.399902 -0.000603 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5197806 0.2280076 0.1795860 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1610.9647603223 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\msm11\Desktop\msm11 - 3rd year lab - inorganic\9. al2cl4br2 1st molecule\msm11 - al2cl4br2 1st molecule 1st opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000178 -0.000206 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7438.22882471 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000195109 -0.000148624 -0.000086230 2 13 0.000027239 0.000260097 0.000182750 3 17 -0.000246592 -0.000386424 -0.000220297 4 17 0.000201390 0.000270871 0.000105560 5 17 0.000005899 -0.000080311 -0.000059836 6 35 -0.000048512 0.000096875 0.000061419 7 35 0.000190779 0.000066149 -0.000065223 8 17 0.000064906 -0.000078634 0.000081858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386424 RMS 0.000163403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443445 RMS 0.000131881 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -2.17D-05 DEPred=-1.77D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 1.4270D+00 6.3898D-02 Trust test= 1.23D+00 RLast= 2.13D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00544 0.02328 0.07132 0.08608 0.09885 Eigenvalues --- 0.10045 0.11025 0.11906 0.12669 0.12878 Eigenvalues --- 0.13025 0.13934 0.17020 0.17099 0.17690 Eigenvalues --- 0.18682 0.18934 0.21118 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.97060712D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28917 -0.28323 -0.00594 Iteration 1 RMS(Cart)= 0.00420765 RMS(Int)= 0.00000574 Iteration 2 RMS(Cart)= 0.00000565 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51876 -0.00010 -0.00045 -0.00203 -0.00248 4.51629 R2 4.51049 0.00029 0.00386 0.00164 0.00550 4.51599 R3 4.09733 0.00007 -0.00029 0.00036 0.00006 4.09739 R4 4.33126 -0.00019 0.00121 -0.00318 -0.00197 4.32929 R5 4.50814 0.00044 0.00419 0.00245 0.00664 4.51478 R6 4.51894 -0.00012 0.00080 -0.00291 -0.00212 4.51683 R7 4.32984 0.00011 -0.00032 0.00183 0.00151 4.33135 R8 4.09684 0.00007 -0.00049 0.00049 0.00000 4.09684 A1 1.50936 0.00004 -0.00020 0.00006 -0.00014 1.50922 A2 1.88677 -0.00004 0.00008 -0.00006 0.00002 1.88679 A3 1.95700 -0.00017 0.00051 -0.00099 -0.00048 1.95653 A4 1.88583 0.00014 -0.00037 0.00097 0.00060 1.88643 A5 1.95656 -0.00001 -0.00019 -0.00036 -0.00055 1.95601 A6 2.15850 0.00005 0.00008 0.00031 0.00039 2.15888 A7 1.50981 0.00001 -0.00053 0.00008 -0.00045 1.50936 A8 1.95316 0.00011 0.00009 0.00063 0.00072 1.95389 A9 1.88937 0.00003 -0.00001 -0.00001 -0.00001 1.88936 A10 1.95401 -0.00008 0.00038 -0.00022 0.00016 1.95416 A11 1.89067 -0.00019 0.00000 -0.00120 -0.00120 1.88947 A12 2.15764 0.00008 -0.00007 0.00053 0.00045 2.15810 A13 1.63184 -0.00005 0.00049 -0.00018 0.00030 1.63214 A14 1.63124 -0.00001 0.00027 0.00022 0.00049 1.63173 D1 0.03059 -0.00001 -0.00065 -0.00284 -0.00348 0.02711 D2 -1.85171 -0.00017 -0.00020 -0.00388 -0.00407 -1.85578 D3 1.99328 -0.00003 -0.00088 -0.00330 -0.00418 1.98910 D4 -0.03052 0.00001 0.00062 0.00279 0.00342 -0.02710 D5 1.85274 -0.00002 0.00063 0.00279 0.00342 1.85616 D6 -1.99364 0.00017 0.00017 0.00387 0.00405 -1.98959 D7 -0.03053 0.00001 0.00063 0.00280 0.00343 -0.02710 D8 -1.99026 0.00008 0.00042 0.00295 0.00337 -1.98688 D9 1.85712 -0.00018 0.00045 0.00157 0.00202 1.85914 D10 0.03059 -0.00001 -0.00066 -0.00283 -0.00348 0.02710 D11 1.98948 0.00011 -0.00074 -0.00213 -0.00287 1.98661 D12 -1.85576 -0.00004 -0.00048 -0.00279 -0.00327 -1.85903 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.009950 0.001800 NO RMS Displacement 0.004207 0.001200 NO Predicted change in Energy=-3.705766D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.407074 -0.324756 0.121075 2 13 0 2.352020 2.547636 -0.172601 3 17 0 1.276415 1.015186 -1.656704 4 17 0 1.429311 1.244190 1.605796 5 17 0 1.549138 -2.166264 0.197393 6 35 0 1.419052 4.638643 -0.276368 7 35 0 -1.880128 -0.242529 0.223340 8 17 0 4.487243 2.179826 -0.247239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.481336 0.000000 3 Cl 2.389915 2.389119 0.000000 4 Cl 2.389761 2.390201 3.274099 0.000000 5 Cl 2.168244 4.796078 3.692381 3.691768 0.000000 6 Br 5.081082 2.292053 3.880092 3.881361 6.822619 7 Br 2.290964 5.084572 3.883321 3.882512 3.932086 8 Cl 4.801705 2.167956 3.694915 3.695958 5.264851 6 7 8 6 Br 0.000000 7 Br 5.912710 0.000000 8 Cl 3.931975 6.828812 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 1.740313 0.425939 -0.000423 2 13 0 -1.741023 0.426248 0.000170 3 17 0 -0.001183 0.393734 -1.636837 4 17 0 0.000224 0.393800 1.637262 5 17 0 2.628278 2.404020 -0.000266 6 35 0 -2.953975 -1.518554 0.000017 7 35 0 2.958733 -1.514156 -0.000062 8 17 0 -2.636572 2.400589 0.000127 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5192026 0.2281542 0.1796204 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1610.8049887294 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\msm11\Desktop\msm11 - 3rd year lab - inorganic\9. al2cl4br2 1st molecule\msm11 - al2cl4br2 1st molecule 1st opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000174 0.000357 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7438.22882876 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000207813 -0.000000388 0.000023907 2 13 -0.000171904 0.000171919 0.000058138 3 17 -0.000050513 -0.000048974 -0.000048609 4 17 0.000015708 0.000047103 -0.000037529 5 17 0.000001519 -0.000047063 -0.000010983 6 35 0.000034237 -0.000122481 0.000018269 7 35 -0.000098230 0.000061076 -0.000014644 8 17 0.000061369 -0.000061193 0.000011450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207813 RMS 0.000081013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126414 RMS 0.000055907 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 4 5 6 7 8 9 10 DE= -4.05D-06 DEPred=-3.71D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 1.4270D+00 4.6389D-02 Trust test= 1.09D+00 RLast= 1.55D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00496 0.02259 0.07237 0.07979 0.09764 Eigenvalues --- 0.09910 0.11221 0.12565 0.12691 0.12907 Eigenvalues --- 0.13014 0.13908 0.17007 0.17112 0.17775 Eigenvalues --- 0.18572 0.18723 0.21121 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-3.22133913D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09029 -0.00253 -0.12396 0.03620 Iteration 1 RMS(Cart)= 0.00249728 RMS(Int)= 0.00000607 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000569 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51629 -0.00003 0.00058 -0.00104 -0.00045 4.51583 R2 4.51599 -0.00002 0.00007 0.00039 0.00046 4.51646 R3 4.09739 0.00004 0.00005 0.00015 0.00020 4.09759 R4 4.32929 0.00010 0.00031 0.00075 0.00106 4.33035 R5 4.51478 0.00005 0.00035 0.00068 0.00103 4.51581 R6 4.51683 -0.00008 0.00062 -0.00159 -0.00097 4.51586 R7 4.33135 -0.00013 -0.00016 -0.00086 -0.00102 4.33033 R8 4.09684 0.00007 0.00004 0.00036 0.00040 4.09724 A1 1.50922 0.00006 -0.00013 0.00047 0.00034 1.50956 A2 1.88679 0.00002 -0.00029 0.00044 0.00015 1.88694 A3 1.95653 -0.00010 -0.00066 -0.00032 -0.00097 1.95556 A4 1.88643 0.00006 0.00070 0.00011 0.00082 1.88725 A5 1.95601 -0.00006 0.00018 -0.00066 -0.00048 1.95553 A6 2.15888 0.00004 0.00010 0.00009 0.00021 2.15909 A7 1.50936 0.00005 -0.00019 0.00052 0.00033 1.50969 A8 1.95389 0.00000 0.00059 -0.00021 0.00038 1.95427 A9 1.88936 -0.00003 0.00039 -0.00059 -0.00020 1.88916 A10 1.95416 -0.00004 -0.00039 0.00025 -0.00014 1.95403 A11 1.88947 -0.00006 -0.00073 -0.00011 -0.00083 1.88863 A12 2.15810 0.00007 0.00017 0.00021 0.00039 2.15849 A13 1.63214 -0.00007 0.00016 -0.00058 -0.00042 1.63173 A14 1.63173 -0.00004 0.00022 -0.00038 -0.00016 1.63157 D1 0.02711 0.00001 -0.00116 -0.00073 -0.00189 0.02522 D2 -1.85578 -0.00007 -0.00185 -0.00102 -0.00287 -1.85864 D3 1.98910 -0.00004 -0.00109 -0.00128 -0.00236 1.98674 D4 -0.02710 -0.00001 0.00116 0.00071 0.00187 -0.02522 D5 1.85616 0.00003 0.00083 0.00133 0.00217 1.85833 D6 -1.98959 0.00009 0.00191 0.00093 0.00283 -1.98676 D7 -0.02710 -0.00001 0.00116 0.00071 0.00188 -0.02523 D8 -1.98688 0.00001 0.00160 0.00025 0.00185 -1.98503 D9 1.85914 -0.00006 0.00034 0.00075 0.00110 1.86024 D10 0.02710 0.00001 -0.00117 -0.00072 -0.00188 0.02522 D11 1.98661 0.00002 -0.00064 -0.00071 -0.00134 1.98527 D12 -1.85903 0.00003 -0.00148 -0.00026 -0.00175 -1.86077 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.007793 0.001800 NO RMS Displacement 0.002498 0.001200 NO Predicted change in Energy=-5.811970D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.407997 -0.324932 0.121322 2 13 0 2.351568 2.547791 -0.172827 3 17 0 1.278056 1.013220 -1.657133 4 17 0 1.431810 1.243560 1.605833 5 17 0 1.546996 -2.168477 0.197256 6 35 0 1.415941 4.637055 -0.275852 7 35 0 -1.879636 -0.238405 0.222958 8 17 0 4.487394 2.182120 -0.246864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.480880 0.000000 3 Cl 2.389677 2.389665 0.000000 4 Cl 2.390007 2.389688 3.274698 0.000000 5 Cl 2.168350 4.798695 3.692462 3.693149 0.000000 6 Br 5.078879 2.291514 3.880610 3.880310 6.823215 7 Br 2.291523 5.081596 3.882310 3.882555 3.932892 8 Cl 4.802327 2.168168 3.695272 3.694588 5.269808 6 7 8 6 Br 0.000000 7 Br 5.905907 0.000000 8 Cl 3.932095 6.827792 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 1.740108 0.426866 0.000068 2 13 0 -1.740772 0.426529 -0.000296 3 17 0 -0.000165 0.396642 -1.637335 4 17 0 -0.000719 0.396583 1.637363 5 17 0 2.631818 2.403377 -0.000279 6 35 0 -2.951117 -1.519262 -0.000165 7 35 0 2.954790 -1.516231 0.000188 8 17 0 -2.637988 2.400346 0.000376 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5187930 0.2283846 0.1797227 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1610.9312474915 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\msm11\Desktop\msm11 - 3rd year lab - inorganic\9. al2cl4br2 1st molecule\msm11 - al2cl4br2 1st molecule 1st opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000054 0.000112 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7438.22882945 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000070578 -0.000023408 0.000020836 2 13 -0.000029161 0.000024539 0.000022311 3 17 -0.000008644 0.000020723 0.000004721 4 17 -0.000037286 -0.000023078 -0.000036490 5 17 -0.000018767 -0.000001274 0.000008004 6 35 -0.000018189 0.000004580 -0.000007317 7 35 0.000035579 0.000036258 -0.000002049 8 17 0.000005891 -0.000038340 -0.000010015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070578 RMS 0.000026384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056027 RMS 0.000029619 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 4 5 6 7 8 9 10 11 DE= -6.88D-07 DEPred=-5.81D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 7.64D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00459 0.02320 0.06196 0.07242 0.09312 Eigenvalues --- 0.09907 0.12542 0.12658 0.12865 0.12995 Eigenvalues --- 0.13695 0.14829 0.16642 0.17089 0.17462 Eigenvalues --- 0.18635 0.18862 0.20648 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.91723539D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.24275 -0.16862 -0.13096 0.05325 0.00358 Iteration 1 RMS(Cart)= 0.00128465 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51583 -0.00001 -0.00015 0.00017 0.00003 4.51586 R2 4.51646 -0.00005 -0.00034 -0.00011 -0.00045 4.51601 R3 4.09759 -0.00001 0.00012 -0.00014 -0.00002 4.09757 R4 4.33035 -0.00003 -0.00012 -0.00002 -0.00014 4.33021 R5 4.51581 -0.00002 -0.00018 0.00011 -0.00006 4.51575 R6 4.51586 -0.00001 -0.00051 0.00035 -0.00016 4.51569 R7 4.33033 0.00001 -0.00008 0.00006 -0.00003 4.33031 R8 4.09724 0.00001 0.00021 -0.00004 0.00017 4.09741 A1 1.50956 0.00002 0.00011 0.00002 0.00013 1.50969 A2 1.88694 0.00004 0.00000 0.00038 0.00038 1.88732 A3 1.95556 -0.00005 -0.00042 -0.00035 -0.00077 1.95479 A4 1.88725 0.00002 0.00036 0.00022 0.00058 1.88783 A5 1.95553 -0.00006 -0.00010 -0.00043 -0.00053 1.95500 A6 2.15909 0.00002 0.00007 0.00013 0.00020 2.15929 A7 1.50969 0.00001 0.00015 -0.00006 0.00009 1.50978 A8 1.95427 -0.00002 0.00016 -0.00004 0.00012 1.95440 A9 1.88916 -0.00004 -0.00002 -0.00036 -0.00038 1.88878 A10 1.95403 0.00000 -0.00013 0.00014 0.00001 1.95404 A11 1.88863 -0.00001 -0.00033 -0.00009 -0.00042 1.88821 A12 2.15849 0.00005 0.00015 0.00029 0.00044 2.15893 A13 1.63173 -0.00002 -0.00018 0.00002 -0.00016 1.63157 A14 1.63157 -0.00001 -0.00005 0.00003 -0.00002 1.63155 D1 0.02522 0.00001 -0.00063 -0.00011 -0.00074 0.02448 D2 -1.85864 -0.00002 -0.00105 -0.00036 -0.00141 -1.86005 D3 1.98674 -0.00005 -0.00074 -0.00060 -0.00134 1.98540 D4 -0.02522 -0.00001 0.00063 0.00011 0.00074 -0.02448 D5 1.85833 0.00004 0.00068 0.00053 0.00121 1.85954 D6 -1.98676 0.00004 0.00105 0.00052 0.00157 -1.98519 D7 -0.02523 -0.00001 0.00063 0.00011 0.00074 -0.02449 D8 -1.98503 -0.00001 0.00069 -0.00001 0.00068 -1.98435 D9 1.86024 -0.00002 0.00033 -0.00002 0.00031 1.86054 D10 0.02522 0.00001 -0.00063 -0.00011 -0.00074 0.02448 D11 1.98527 -0.00001 -0.00040 -0.00016 -0.00057 1.98470 D12 -1.86077 0.00006 -0.00064 0.00030 -0.00034 -1.86112 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004442 0.001800 NO RMS Displacement 0.001285 0.001200 NO Predicted change in Energy=-1.546570D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.408688 -0.325141 0.121492 2 13 0 2.351229 2.547927 -0.172880 3 17 0 1.278914 1.012597 -1.657211 4 17 0 1.432706 1.243029 1.605815 5 17 0 1.545958 -2.169741 0.197371 6 35 0 1.414189 4.636554 -0.275648 7 35 0 -1.878793 -0.236054 0.222658 8 17 0 4.487234 2.182762 -0.246906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.480609 0.000000 3 Cl 2.389691 2.389631 0.000000 4 Cl 2.389767 2.389602 3.274766 0.000000 5 Cl 2.168338 4.800202 3.692975 3.693717 0.000000 6 Br 5.078108 2.291500 3.880732 3.880240 6.823985 7 Br 2.291449 5.079379 3.881257 3.881602 3.933028 8 Cl 4.802066 2.168258 3.694802 3.694024 5.271885 6 7 8 6 Br 0.000000 7 Br 5.902064 0.000000 8 Cl 3.932623 6.826233 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 1.740171 0.427143 0.000296 2 13 0 -1.740438 0.426995 -0.000384 3 17 0 0.000147 0.397913 -1.637410 4 17 0 -0.000565 0.397820 1.637355 5 17 0 2.634415 2.402496 -0.000235 6 35 0 -2.950139 -1.519180 -0.000139 7 35 0 2.951925 -1.517695 0.000150 8 17 0 -2.637470 2.400994 0.000334 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5185881 0.2285319 0.1797903 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1611.0551421978 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\msm11\Desktop\msm11 - 3rd year lab - inorganic\9. al2cl4br2 1st molecule\msm11 - al2cl4br2 1st molecule 1st opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000004 0.000180 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7438.22882967 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000059706 -0.000029962 -0.000002251 2 13 0.000011171 0.000012051 0.000010110 3 17 -0.000000811 0.000022439 0.000007175 4 17 -0.000029362 -0.000021845 -0.000010658 5 17 -0.000017507 0.000011851 0.000010722 6 35 -0.000010083 0.000005152 -0.000009095 7 35 0.000000809 0.000017160 0.000004956 8 17 -0.000013922 -0.000016846 -0.000010959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059706 RMS 0.000018862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039371 RMS 0.000017334 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 4 5 6 7 8 9 10 11 12 DE= -2.21D-07 DEPred=-1.55D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 3.63D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00494 0.02359 0.04421 0.07238 0.08867 Eigenvalues --- 0.09928 0.12226 0.12691 0.12876 0.13027 Eigenvalues --- 0.13549 0.14287 0.16175 0.17101 0.17405 Eigenvalues --- 0.18687 0.20072 0.20236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.59283902D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.10118 -1.31152 0.11455 0.14211 -0.04632 Iteration 1 RMS(Cart)= 0.00054214 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51586 0.00000 0.00031 -0.00044 -0.00013 4.51573 R2 4.51601 -0.00003 -0.00055 0.00025 -0.00030 4.51571 R3 4.09757 -0.00002 -0.00012 -0.00004 -0.00016 4.09741 R4 4.33021 0.00000 0.00001 0.00007 0.00008 4.33029 R5 4.51575 -0.00002 -0.00029 0.00026 -0.00003 4.51571 R6 4.51569 0.00001 0.00037 -0.00047 -0.00010 4.51560 R7 4.33031 0.00001 -0.00002 0.00000 -0.00002 4.33029 R8 4.09741 -0.00001 0.00003 -0.00005 -0.00002 4.09740 A1 1.50969 0.00000 0.00005 0.00000 0.00005 1.50974 A2 1.88732 0.00003 0.00039 0.00021 0.00060 1.88792 A3 1.95479 -0.00002 -0.00053 0.00008 -0.00045 1.95434 A4 1.88783 0.00000 0.00037 -0.00013 0.00024 1.88808 A5 1.95500 -0.00003 -0.00045 -0.00018 -0.00064 1.95437 A6 2.15929 0.00001 0.00015 0.00002 0.00017 2.15946 A7 1.50978 0.00000 -0.00002 0.00000 -0.00001 1.50977 A8 1.95440 -0.00002 0.00001 -0.00013 -0.00011 1.95428 A9 1.88878 -0.00003 -0.00037 -0.00020 -0.00058 1.88820 A10 1.95404 0.00001 0.00007 0.00014 0.00021 1.95425 A11 1.88821 0.00001 -0.00019 0.00010 -0.00009 1.88812 A12 2.15893 0.00002 0.00035 0.00006 0.00041 2.15935 A13 1.63157 0.00000 -0.00004 -0.00001 -0.00005 1.63152 A14 1.63155 0.00000 0.00001 -0.00001 0.00001 1.63156 D1 0.02448 0.00001 -0.00020 0.00029 0.00008 0.02456 D2 -1.86005 0.00000 -0.00063 0.00041 -0.00022 -1.86027 D3 1.98540 -0.00003 -0.00073 0.00009 -0.00063 1.98477 D4 -0.02448 -0.00001 0.00021 -0.00029 -0.00008 -0.02457 D5 1.85954 0.00003 0.00065 -0.00008 0.00058 1.86012 D6 -1.98519 0.00001 0.00081 -0.00036 0.00045 -1.98474 D7 -0.02449 -0.00001 0.00021 -0.00029 -0.00008 -0.02457 D8 -1.98435 -0.00002 0.00014 -0.00043 -0.00029 -1.98464 D9 1.86054 0.00000 -0.00001 -0.00019 -0.00020 1.86034 D10 0.02448 0.00001 -0.00020 0.00029 0.00008 0.02457 D11 1.98470 -0.00001 -0.00019 0.00017 -0.00002 1.98468 D12 -1.86112 0.00004 0.00020 0.00049 0.00070 -1.86042 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001702 0.001800 YES RMS Displacement 0.000542 0.001200 YES Predicted change in Energy=-6.283013D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3897 -DE/DX = 0.0 ! ! R2 R(1,4) 2.3898 -DE/DX = 0.0 ! ! R3 R(1,5) 2.1683 -DE/DX = 0.0 ! ! R4 R(1,7) 2.2914 -DE/DX = 0.0 ! ! R5 R(2,3) 2.3896 -DE/DX = 0.0 ! ! R6 R(2,4) 2.3896 -DE/DX = 0.0 ! ! R7 R(2,6) 2.2915 -DE/DX = 0.0 ! ! R8 R(2,8) 2.1683 -DE/DX = 0.0 ! ! A1 A(3,1,4) 86.4988 -DE/DX = 0.0 ! ! A2 A(3,1,5) 108.1355 -DE/DX = 0.0 ! ! A3 A(3,1,7) 112.0012 -DE/DX = 0.0 ! ! A4 A(4,1,5) 108.1647 -DE/DX = 0.0 ! ! A5 A(4,1,7) 112.0135 -DE/DX = 0.0 ! ! A6 A(5,1,7) 123.7183 -DE/DX = 0.0 ! ! A7 A(3,2,4) 86.5038 -DE/DX = 0.0 ! ! A8 A(3,2,6) 111.9786 -DE/DX = 0.0 ! ! A9 A(3,2,8) 108.219 -DE/DX = 0.0 ! ! A10 A(4,2,6) 111.9581 -DE/DX = 0.0 ! ! A11 A(4,2,8) 108.1866 -DE/DX = 0.0 ! ! A12 A(6,2,8) 123.6976 -DE/DX = 0.0 ! ! A13 A(1,3,2) 93.4822 -DE/DX = 0.0 ! ! A14 A(1,4,2) 93.481 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 1.4028 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -106.5733 -DE/DX = 0.0 ! ! D3 D(7,1,3,2) 113.7551 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) -1.4028 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) 106.5437 -DE/DX = 0.0 ! ! D6 D(7,1,4,2) -113.743 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -1.4029 -DE/DX = 0.0 ! ! D8 D(6,2,3,1) -113.695 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) 106.6013 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 1.4029 -DE/DX = 0.0 ! ! D11 D(6,2,4,1) 113.7151 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) -106.6342 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.408688 -0.325141 0.121492 2 13 0 2.351229 2.547927 -0.172880 3 17 0 1.278914 1.012597 -1.657211 4 17 0 1.432706 1.243029 1.605815 5 17 0 1.545958 -2.169741 0.197371 6 35 0 1.414189 4.636554 -0.275648 7 35 0 -1.878793 -0.236054 0.222658 8 17 0 4.487234 2.182762 -0.246906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.480609 0.000000 3 Cl 2.389691 2.389631 0.000000 4 Cl 2.389767 2.389602 3.274766 0.000000 5 Cl 2.168338 4.800202 3.692975 3.693717 0.000000 6 Br 5.078108 2.291500 3.880732 3.880240 6.823985 7 Br 2.291449 5.079379 3.881257 3.881602 3.933028 8 Cl 4.802066 2.168258 3.694802 3.694024 5.271885 6 7 8 6 Br 0.000000 7 Br 5.902064 0.000000 8 Cl 3.932623 6.826233 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 1.740171 0.427143 0.000296 2 13 0 -1.740438 0.426995 -0.000384 3 17 0 0.000147 0.397913 -1.637410 4 17 0 -0.000565 0.397820 1.637355 5 17 0 2.634415 2.402496 -0.000235 6 35 0 -2.950139 -1.519180 -0.000139 7 35 0 2.951925 -1.517695 0.000150 8 17 0 -2.637470 2.400994 0.000334 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5185881 0.2285319 0.1797903 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -479.57337-479.57329-100.89827-100.89795-100.84091 Alpha occ. eigenvalues -- -100.84081 -62.12693 -62.12685 -55.79783 -55.79761 Alpha occ. eigenvalues -- -55.73004 -55.72996 -55.72744 -55.72738 -55.72734 Alpha occ. eigenvalues -- -55.72730 -9.46388 -9.46269 -9.40801 -9.40762 Alpha occ. eigenvalues -- -8.64464 -8.64457 -7.23135 -7.23115 -7.22902 Alpha occ. eigenvalues -- -7.22869 -7.22476 -7.22432 -7.17748 -7.17745 Alpha occ. eigenvalues -- -7.17020 -7.17017 -7.17016 -7.17013 -6.43573 Alpha occ. eigenvalues -- -6.43566 -6.42544 -6.42537 -6.42529 -6.42521 Alpha occ. eigenvalues -- -4.25699 -4.25649 -2.80616 -2.80587 -2.80533 Alpha occ. eigenvalues -- -2.80530 -2.80507 -2.80503 -2.52827 -2.52819 Alpha occ. eigenvalues -- -2.52484 -2.52484 -2.52475 -2.52472 -2.51674 Alpha occ. eigenvalues -- -2.51674 -2.51667 -2.51666 -0.91169 -0.88665 Alpha occ. eigenvalues -- -0.84282 -0.84107 -0.80293 -0.80216 -0.51817 Alpha occ. eigenvalues -- -0.49909 -0.46019 -0.43362 -0.42986 -0.41314 Alpha occ. eigenvalues -- -0.40101 -0.39666 -0.39552 -0.37719 -0.35596 Alpha occ. eigenvalues -- -0.35176 -0.34999 -0.34942 -0.32944 -0.32852 Alpha occ. eigenvalues -- -0.32750 -0.32655 Alpha virt. eigenvalues -- -0.10326 -0.08102 -0.05939 -0.00405 -0.00030 Alpha virt. eigenvalues -- 0.00292 0.02684 0.03887 0.12236 0.15073 Alpha virt. eigenvalues -- 0.16018 0.17277 0.17791 0.19645 0.20553 Alpha virt. eigenvalues -- 0.26030 0.48966 0.51030 0.52758 0.54395 Alpha virt. eigenvalues -- 0.54925 0.56396 0.57624 0.58370 0.63623 Alpha virt. eigenvalues -- 0.63704 0.64161 0.64686 0.65424 0.67570 Alpha virt. eigenvalues -- 0.68588 0.69028 0.72998 0.73436 0.76433 Alpha virt. eigenvalues -- 0.76647 0.85182 0.87651 0.96561 0.99305 Alpha virt. eigenvalues -- 24.40067 24.70348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.391657 -0.076680 0.078938 0.079003 0.261029 -0.004610 2 Al -0.076680 11.391704 0.078958 0.078905 -0.002974 0.340245 3 Cl 0.078938 0.078958 17.352266 -0.045941 -0.018351 -0.015622 4 Cl 0.079003 0.078905 -0.045941 17.352264 -0.018325 -0.015636 5 Cl 0.261029 -0.002974 -0.018351 -0.018325 17.141197 0.000000 6 Br -0.004610 0.340245 -0.015622 -0.015636 0.000000 34.902589 7 Br 0.340230 -0.004612 -0.015596 -0.015587 -0.016202 0.000007 8 Cl -0.002987 0.261068 -0.018277 -0.018304 0.000010 -0.016221 7 8 1 Al 0.340230 -0.002987 2 Al -0.004612 0.261068 3 Cl -0.015596 -0.018277 4 Cl -0.015587 -0.018304 5 Cl -0.016202 0.000010 6 Br 0.000007 -0.016221 7 Br 34.902387 0.000000 8 Cl 0.000000 17.141003 Mulliken charges: 1 1 Al 0.933420 2 Al 0.933386 3 Cl -0.396375 4 Cl -0.396379 5 Cl -0.346383 6 Br -0.190752 7 Br -0.190626 8 Cl -0.346292 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.933420 2 Al 0.933386 3 Cl -0.396375 4 Cl -0.396379 5 Cl -0.346383 6 Br -0.190752 7 Br -0.190626 8 Cl -0.346292 Electronic spatial extent (au): = 5212.4088 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0040 Y= -2.1747 Z= -0.0005 Tot= 2.1747 Quadrupole moment (field-independent basis, Debye-Ang): XX= -122.5334 YY= -127.1159 ZZ= -116.5398 XY= -0.0053 XZ= 0.0071 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4704 YY= -5.0528 ZZ= 5.5232 XY= -0.0053 XZ= 0.0071 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1213 YYY= -116.4003 ZZZ= 0.0003 XYY= 0.0157 XXY= -51.1071 XXZ= -0.0016 XZZ= 0.0184 YZZ= -29.0377 YYZ= 0.0001 XYZ= 0.0090 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3707.0216 YYYY= -1644.9100 ZZZZ= -575.9810 XXXY= 0.0616 XXXZ= 0.0267 YYYX= -0.0261 YYYZ= -0.0012 ZZZX= 0.0297 ZZZY= -0.0004 XXYY= -936.7268 XXZZ= -675.6360 YYZZ= -364.0820 XXYZ= -0.0037 YYXZ= 0.0028 ZZXY= 0.0108 N-N= 1.611055142198D+03 E-N=-2.100163856860D+04 KE= 7.443288594332D+03 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RB3LYP|3-21G|Al2Br2Cl4|MSM11|14-Oc t-2013|0||# opt b3lyp/3-21g geom=connectivity||msm11 - al2cl4br2 molec ule 1 first optimisation||0,1|Al,0.4086876543,-0.325141372,0.121492499 3|Al,2.3512291057,2.5479266782,-0.1728795731|Cl,1.2789141751,1.0125966 181,-1.6572109225|Cl,1.4327058261,1.2430293398,1.6058151149|Cl,1.54595 83223,-2.1697414284,0.1973710509|Br,1.4141893516,4.6365544278,-0.27564 84441|Br,-1.8787930771,-0.2360541808,0.2226583364|Cl,4.487233942,2.182 7620274,-0.2469055819||Version=EM64W-G09RevD.01|State=1-A|HF=-7438.228 8297|RMSD=8.129e-009|RMSF=1.886e-005|Dipole=-0.7096578,0.4779205,-0.00 04924|Quadrupole=-2.6747118,-1.4008296,4.0755414,1.5965132,0.2033247,0 .3085623|PG=C01 [X(Al2Br2Cl4)]||@ HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 1 minutes 53.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 15:03:28 2013.