Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7764. 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 06-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\gmg216\Desktop\second_year_lab\AlCl4Br2optimisationiso merbgmg216.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) 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=1,6=6,7=101,11=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=1,6=6,7=101,11=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; ------------------------- isomerBoptimisationgmg216 ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -3.06502 0.0774 0. Al 0.1548 0.32508 0. Cl -1.42415 -1.13003 0. Cl -1.76471 1.62539 0. Cl -4.21842 -0.07672 -1.36051 Cl 0.91331 0.51132 1.79639 Br -4.67641 -0.03081 1.41048 Br 1.3432 0.45567 -1.59524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0372 estimate D2E/DX2 ! ! R2 R(1,4) 2.0217 estimate D2E/DX2 ! ! R3 R(1,5) 1.7903 estimate D2E/DX2 ! ! R4 R(1,7) 2.1442 estimate D2E/DX2 ! ! R5 R(2,3) 2.1472 estimate D2E/DX2 ! ! R6 R(2,4) 2.3185 estimate D2E/DX2 ! ! R7 R(2,6) 1.9588 estimate D2E/DX2 ! ! R8 R(2,8) 1.9935 estimate D2E/DX2 ! ! A1 A(3,1,4) 86.3172 estimate D2E/DX2 ! ! A2 A(3,1,5) 117.8973 estimate D2E/DX2 ! ! A3 A(3,1,7) 125.1262 estimate D2E/DX2 ! ! A4 A(4,1,5) 118.705 estimate D2E/DX2 ! ! A5 A(4,1,7) 121.4664 estimate D2E/DX2 ! ! A6 A(5,1,7) 90.6524 estimate D2E/DX2 ! ! A7 A(3,2,4) 76.7772 estimate D2E/DX2 ! ! A8 A(3,2,6) 110.4374 estimate D2E/DX2 ! ! A9 A(3,2,8) 118.866 estimate D2E/DX2 ! ! A10 A(4,2,6) 105.5017 estimate D2E/DX2 ! ! A11 A(4,2,8) 117.1814 estimate D2E/DX2 ! ! A12 A(6,2,8) 119.7872 estimate D2E/DX2 ! ! A13 A(1,3,2) 100.9898 estimate D2E/DX2 ! ! A14 A(1,4,2) 95.9158 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,3,2) 120.6975 estimate D2E/DX2 ! ! D3 D(7,1,3,2) -126.4605 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0 estimate D2E/DX2 ! ! D5 D(5,1,4,2) -119.954 estimate D2E/DX2 ! ! D6 D(7,1,4,2) 129.5374 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0 estimate D2E/DX2 ! ! D8 D(6,2,3,1) 101.8546 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -113.9725 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.0 estimate D2E/DX2 ! ! D11 D(6,2,4,1) -107.8824 estimate D2E/DX2 ! ! D12 D(8,2,4,1) 115.9008 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 -3.065015 0.077399 0.000000 2 13 0 0.154799 0.325077 0.000000 3 17 0 -1.424149 -1.130031 0.000000 4 17 0 -1.764706 1.625387 0.000000 5 17 0 -4.218419 -0.076721 -1.360514 6 17 0 0.913312 0.511324 1.796388 7 35 0 -4.676415 -0.030805 1.410481 8 35 0 1.343205 0.455667 -1.595239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.229326 0.000000 3 Cl 2.037236 2.147188 0.000000 4 Cl 2.021650 2.318470 2.776384 0.000000 5 Cl 1.790277 4.597550 3.281525 3.281596 0.000000 6 Cl 4.386615 1.958837 3.374134 3.411734 6.053634 7 Br 2.144242 5.045467 3.711467 3.634622 2.808965 8 Br 4.703220 1.993527 3.566156 3.684039 5.591975 6 7 8 6 Cl 0.000000 7 Br 5.629198 0.000000 8 Br 3.419216 6.745875 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 1.413547 -0.352004 -0.004878 2 13 0 -1.723294 0.413333 -0.059937 3 17 0 -0.075992 -0.042091 -1.359706 4 17 0 0.028356 0.044056 1.413379 5 17 0 2.219458 -1.950609 0.002967 6 17 0 -2.046083 2.344889 -0.015887 7 35 0 3.317119 0.634934 -0.016789 8 35 0 -3.263143 -0.850176 0.021069 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9084870 0.2200240 0.1955895 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1778.3955227563 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= 174 RedAO= T EigKep= 6.71D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+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=118699583. 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) = -7469.37138519 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0049 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.94871-482.88444-101.60335-101.58736-101.55173 Alpha occ. eigenvalues -- -101.51754 -61.91224 -61.84778 -56.42847 -56.42683 Alpha occ. eigenvalues -- -56.42677 -56.36445 -56.36292 -56.36262 -56.14467 Alpha occ. eigenvalues -- -56.09727 -9.53026 -9.51278 -9.47360 -9.44629 Alpha occ. eigenvalues -- -8.62328 -8.55834 -7.28919 -7.28647 -7.28477 Alpha occ. eigenvalues -- -7.27156 -7.26932 -7.26748 -7.23327 -7.22944 Alpha occ. eigenvalues -- -7.22896 -7.20527 -7.20180 -7.20081 -6.57179 Alpha occ. eigenvalues -- -6.56596 -6.56527 -6.50685 -6.50151 -6.50028 Alpha occ. eigenvalues -- -4.23536 -4.19820 -2.78891 -2.78866 -2.78743 Alpha occ. eigenvalues -- -2.75282 -2.75063 -2.74909 -2.68868 -2.68676 Alpha occ. eigenvalues -- -2.68622 -2.68161 -2.68159 -2.62360 -2.62216 Alpha occ. eigenvalues -- -2.62125 -2.61691 -2.61687 -0.94226 -0.88568 Alpha occ. eigenvalues -- -0.85310 -0.84850 -0.82079 -0.74817 -0.53814 Alpha occ. eigenvalues -- -0.51247 -0.47676 -0.45150 -0.44586 -0.42012 Alpha occ. eigenvalues -- -0.40260 -0.39989 -0.38517 -0.37283 -0.36862 Alpha occ. eigenvalues -- -0.36515 -0.35375 -0.34839 -0.33892 -0.33215 Alpha occ. eigenvalues -- -0.28917 -0.25808 Alpha virt. eigenvalues -- -0.02759 -0.01443 0.01915 0.03351 0.04811 Alpha virt. eigenvalues -- 0.05548 0.07192 0.07614 0.10902 0.12201 Alpha virt. eigenvalues -- 0.14504 0.14681 0.15580 0.18124 0.19793 Alpha virt. eigenvalues -- 0.23122 0.28387 0.29212 0.30320 0.30911 Alpha virt. eigenvalues -- 0.31387 0.33045 0.33359 0.34308 0.36189 Alpha virt. eigenvalues -- 0.36906 0.39300 0.39473 0.40323 0.41880 Alpha virt. eigenvalues -- 0.43372 0.44680 0.44966 0.46443 0.47472 Alpha virt. eigenvalues -- 0.48644 0.50231 0.51721 0.52242 0.54205 Alpha virt. eigenvalues -- 0.54612 0.55551 0.55950 0.56806 0.59224 Alpha virt. eigenvalues -- 0.60026 0.62968 0.63402 0.63775 0.65650 Alpha virt. eigenvalues -- 0.66829 0.67953 0.69411 0.70790 0.73051 Alpha virt. eigenvalues -- 0.75185 0.75747 0.80775 0.82700 0.84586 Alpha virt. eigenvalues -- 0.85486 0.87356 0.91615 0.92582 0.92971 Alpha virt. eigenvalues -- 0.94830 0.98964 1.00212 1.01180 1.02489 Alpha virt. eigenvalues -- 1.05959 1.08679 1.10337 1.13411 1.16323 Alpha virt. eigenvalues -- 1.17391 1.23319 1.30656 1.35276 1.48980 Alpha virt. eigenvalues -- 1.69032 1.75703 2.04664 2.07347 4.20302 Alpha virt. eigenvalues -- 4.23967 4.26522 4.30598 8.75473 8.82214 Alpha virt. eigenvalues -- 75.98963 77.32718 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.462713 -0.036076 0.258527 0.280882 0.509008 -0.003971 2 Al -0.036076 11.334912 0.243624 0.178969 -0.004071 0.469035 3 Cl 0.258527 0.243624 16.704015 -0.135677 -0.025660 -0.027598 4 Cl 0.280882 0.178969 -0.135677 16.823676 -0.026550 -0.026142 5 Cl 0.509008 -0.004071 -0.025660 -0.026550 16.709486 -0.000011 6 Cl -0.003971 0.469035 -0.027598 -0.026142 -0.000011 16.729368 7 Br 0.492652 -0.003056 -0.013818 -0.018142 -0.165547 0.000003 8 Br -0.004525 0.549877 -0.020612 -0.016530 0.000012 -0.034722 7 8 1 Al 0.492652 -0.004525 2 Al -0.003056 0.549877 3 Cl -0.013818 -0.020612 4 Cl -0.018142 -0.016530 5 Cl -0.165547 0.000012 6 Cl 0.000003 -0.034722 7 Br 34.878842 -0.000003 8 Br -0.000003 34.517233 Mulliken charges: 1 1 Al 0.040790 2 Al 0.266786 3 Cl 0.017200 4 Cl -0.060485 5 Cl 0.003333 6 Cl -0.105962 7 Br -0.170931 8 Br 0.009270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.040790 2 Al 0.266786 3 Cl 0.017200 4 Cl -0.060485 5 Cl 0.003333 6 Cl -0.105962 7 Br -0.170931 8 Br 0.009270 Electronic spatial extent (au): = 4696.0435 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3749 Y= -0.7210 Z= -0.4597 Tot= 3.4815 Quadrupole moment (field-independent basis, Debye-Ang): XX= -117.2384 YY= -115.4378 ZZ= -106.8899 XY= 2.4104 XZ= 0.2174 YZ= -0.0450 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0497 YY= -2.2491 ZZ= 6.2988 XY= 2.4104 XZ= 0.2174 YZ= -0.0450 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.2352 YYY= -9.6686 ZZZ= -1.1823 XYY= -3.4363 XXY= -13.6114 XXZ= 0.4428 XZZ= -2.0645 YZZ= -2.6090 YYZ= 0.2517 XYZ= 0.2119 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3520.6033 YYYY= -992.9782 ZZZZ= -412.0654 XXXY= 144.9057 XXXZ= -1.4340 YYYX= 136.9586 YYYZ= -0.0900 ZZZX= -2.7497 ZZZY= -0.3809 XXYY= -763.8216 XXZZ= -644.5877 YYZZ= -233.4293 XXYZ= -0.8643 YYXZ= -1.5826 ZZXY= 35.8965 N-N= 1.778395522756D+03 E-N=-2.135592087875D+04 KE= 7.432675769556D+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 0.044096246 0.010484507 0.125047371 2 13 -0.068528472 0.008750583 0.038160631 3 17 0.035771949 -0.102396958 0.000771327 4 17 0.036642201 0.092164597 -0.000507298 5 17 -0.113166230 -0.018777120 -0.206962853 6 17 0.024253758 0.004767869 0.060450388 7 35 -0.022102431 -0.001340593 0.076742291 8 35 0.063032978 0.006347114 -0.093701857 ------------------------------------------------------------------- Cartesian Forces: Max 0.206962853 RMS 0.072155501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.231801910 RMS 0.056055415 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 --- 0.02425 0.10493 0.10892 0.11562 0.14390 Eigenvalues --- 0.15203 0.15674 0.15721 0.16266 0.17094 Eigenvalues --- 0.19077 0.22248 0.23624 0.25000 0.30220 Eigenvalues --- 0.31732 0.39770 0.76233 RFO step: Lambda=-1.83020979D-01 EMin= 2.42461182D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.518 Iteration 1 RMS(Cart)= 0.06428550 RMS(Int)= 0.00166922 Iteration 2 RMS(Cart)= 0.00232095 RMS(Int)= 0.00020952 Iteration 3 RMS(Cart)= 0.00000341 RMS(Int)= 0.00020951 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84982 0.07538 0.00000 0.08247 0.08256 3.93238 R2 3.82037 0.07846 0.00000 0.08298 0.08295 3.90331 R3 3.38313 0.23180 0.00000 0.12699 0.12699 3.51012 R4 4.05203 0.06716 0.00000 0.10237 0.10237 4.15440 R5 4.05760 0.04045 0.00000 0.04924 0.04928 4.10687 R6 4.38127 0.01678 0.00000 0.02295 0.02286 4.40413 R7 3.70167 0.06528 0.00000 0.05821 0.05821 3.75988 R8 3.76722 0.11298 0.00000 0.13956 0.13956 3.90677 A1 1.50652 0.02270 0.00000 0.02519 0.02489 1.53141 A2 2.05770 -0.03095 0.00000 -0.04067 -0.04063 2.01707 A3 2.18386 -0.03321 0.00000 -0.04710 -0.04740 2.13647 A4 2.07179 -0.02586 0.00000 -0.03351 -0.03349 2.03831 A5 2.11999 -0.02711 0.00000 -0.03840 -0.03880 2.08119 A6 1.58218 0.07643 0.00000 0.10982 0.11032 1.69250 A7 1.34001 0.04066 0.00000 0.04240 0.04246 1.38248 A8 1.92750 -0.00530 0.00000 -0.00551 -0.00561 1.92189 A9 2.07460 -0.01385 0.00000 -0.01531 -0.01534 2.05926 A10 1.84135 -0.00485 0.00000 -0.00234 -0.00229 1.83906 A11 2.04520 -0.01322 0.00000 -0.01328 -0.01324 2.03197 A12 2.09068 0.00701 0.00000 0.00602 0.00589 2.09657 A13 1.76261 -0.03695 0.00000 -0.03998 -0.03963 1.72297 A14 1.67405 -0.02640 0.00000 -0.02762 -0.02773 1.64632 D1 0.00000 -0.00089 0.00000 -0.00240 -0.00225 -0.00225 D2 2.10657 -0.02510 0.00000 -0.03635 -0.03609 2.07048 D3 -2.20715 0.03017 0.00000 0.04737 0.04683 -2.16032 D4 0.00000 0.00081 0.00000 0.00220 0.00208 0.00208 D5 -2.09359 0.02961 0.00000 0.04269 0.04241 -2.05118 D6 2.26085 -0.03520 0.00000 -0.05402 -0.05359 2.20727 D7 0.00000 0.00079 0.00000 0.00215 0.00203 0.00203 D8 1.77770 0.00990 0.00000 0.01456 0.01444 1.79214 D9 -1.98920 -0.00456 0.00000 -0.00402 -0.00391 -1.99311 D10 0.00000 -0.00079 0.00000 -0.00214 -0.00203 -0.00203 D11 -1.88290 -0.00475 0.00000 -0.00587 -0.00586 -1.88877 D12 2.02285 0.00237 0.00000 0.00018 0.00012 2.02297 Item Value Threshold Converged? Maximum Force 0.231802 0.000450 NO RMS Force 0.056055 0.000300 NO Maximum Displacement 0.232180 0.001800 NO RMS Displacement 0.065086 0.001200 NO Predicted change in Energy=-7.923721D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.083943 0.077501 -0.006396 2 13 0 0.135037 0.327020 0.012120 3 17 0 -1.428127 -1.182802 0.006302 4 17 0 -1.769236 1.670592 0.002407 5 17 0 -4.199378 -0.079168 -1.483378 6 17 0 0.901348 0.511563 1.838972 7 35 0 -4.655626 -0.026412 1.527242 8 35 0 1.362538 0.459003 -1.646152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.228689 0.000000 3 Cl 2.080925 2.173264 0.000000 4 Cl 2.065543 2.330565 2.873713 0.000000 5 Cl 1.857476 4.603113 3.334214 3.342874 0.000000 6 Cl 4.413200 1.989642 3.414089 3.442141 6.115911 7 Br 2.198416 5.036959 3.750633 3.679156 3.045452 8 Br 4.754527 2.067376 3.635098 3.740816 5.590262 6 7 8 6 Cl 0.000000 7 Br 5.591650 0.000000 8 Br 3.515899 6.820876 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 1.425480 -0.401946 -0.001951 2 13 0 -1.688446 0.449400 -0.057647 3 17 0 -0.062533 -0.045226 -1.412205 4 17 0 0.032718 0.037453 1.458738 5 17 0 2.129898 -2.120662 0.002997 6 17 0 -1.968598 2.418762 -0.015180 7 35 0 3.343389 0.672524 -0.015146 8 35 0 -3.309580 -0.831165 0.020598 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8345155 0.2180570 0.1918206 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1742.5726399104 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= 174 RedAO= T EigKep= 6.76D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\gmg216\Desktop\second_year_lab\AlCl4Br2optimisationisomerbgmg216.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.000531 0.000297 0.007004 Ang= -0.81 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+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=118699583. 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) = -7469.44764623 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0051 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 0.007830579 0.006755773 0.091826247 2 13 -0.041143968 0.010182217 0.016388252 3 17 0.026696256 -0.076613611 0.000841437 4 17 0.028849902 0.066224593 -0.000662738 5 17 -0.070554189 -0.012205549 -0.135404397 6 17 0.017758491 0.003090939 0.043303599 7 35 -0.004527357 -0.000722419 0.038513503 8 35 0.035090286 0.003288057 -0.054805903 ------------------------------------------------------------------- Cartesian Forces: Max 0.135404397 RMS 0.047353752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.151057218 RMS 0.036188624 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= -7.63D-02 DEPred=-7.92D-02 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 5.0454D-01 9.4153D-01 Trust test= 9.62D-01 RLast= 3.14D-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)= 0.11968188 RMS(Int)= 0.01686836 Iteration 2 RMS(Cart)= 0.01751143 RMS(Int)= 0.00107384 Iteration 3 RMS(Cart)= 0.00010137 RMS(Int)= 0.00107038 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00107038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93238 0.05635 0.16512 0.00000 0.16549 4.09787 R2 3.90331 0.05772 0.16589 0.00000 0.16564 4.06895 R3 3.51012 0.15106 0.25398 0.00000 0.25398 3.76410 R4 4.15440 0.03015 0.20475 0.00000 0.20475 4.35915 R5 4.10687 0.03034 0.09855 0.00000 0.09884 4.20571 R6 4.40413 0.01016 0.04571 0.00000 0.04534 4.44947 R7 3.75988 0.04688 0.11643 0.00000 0.11643 3.87631 R8 3.90677 0.06502 0.27911 0.00000 0.27911 4.18588 A1 1.53141 0.01554 0.04978 0.00000 0.04825 1.57966 A2 2.01707 -0.01777 -0.08126 0.00000 -0.08102 1.93605 A3 2.13647 -0.02126 -0.09479 0.00000 -0.09615 2.04032 A4 2.03831 -0.01455 -0.06698 0.00000 -0.06668 1.97162 A5 2.08119 -0.01640 -0.07759 0.00000 -0.07937 2.00183 A6 1.69250 0.04405 0.22064 0.00000 0.22317 1.91567 A7 1.38248 0.02989 0.08493 0.00000 0.08550 1.46798 A8 1.92189 -0.00365 -0.01122 0.00000 -0.01187 1.91002 A9 2.05926 -0.01104 -0.03068 0.00000 -0.03090 2.02836 A10 1.83906 -0.00254 -0.00459 0.00000 -0.00436 1.83470 A11 2.03197 -0.01028 -0.02647 0.00000 -0.02625 2.00572 A12 2.09657 0.00522 0.01178 0.00000 0.01099 2.10756 A13 1.72297 -0.02676 -0.07926 0.00000 -0.07752 1.64546 A14 1.64632 -0.01867 -0.05545 0.00000 -0.05626 1.59006 D1 -0.00225 -0.00038 -0.00451 0.00000 -0.00366 -0.00591 D2 2.07048 -0.01255 -0.07217 0.00000 -0.07089 1.99959 D3 -2.16032 0.01652 0.09366 0.00000 0.09090 -2.06942 D4 0.00208 0.00037 0.00416 0.00000 0.00349 0.00557 D5 -2.05118 0.01533 0.08482 0.00000 0.08347 -1.96771 D6 2.20727 -0.02079 -0.10718 0.00000 -0.10487 2.10240 D7 0.00203 0.00036 0.00406 0.00000 0.00340 0.00543 D8 1.79214 0.00800 0.02887 0.00000 0.02818 1.82032 D9 -1.99311 -0.00251 -0.00783 0.00000 -0.00717 -2.00028 D10 -0.00203 -0.00037 -0.00406 0.00000 -0.00343 -0.00546 D11 -1.88877 -0.00363 -0.01173 0.00000 -0.01178 -1.90054 D12 2.02297 0.00073 0.00024 0.00000 -0.00007 2.02290 Item Value Threshold Converged? Maximum Force 0.151057 0.000450 NO RMS Force 0.036189 0.000300 NO Maximum Displacement 0.464786 0.001800 NO RMS Displacement 0.133174 0.001200 NO Predicted change in Energy=-4.920503D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.126322 0.078750 -0.019776 2 13 0 0.084431 0.330498 0.036520 3 17 0 -1.443146 -1.287936 0.018532 4 17 0 -1.784424 1.762444 0.007215 5 17 0 -4.135632 -0.083333 -1.729333 6 17 0 0.866478 0.509987 1.924329 7 35 0 -4.588957 -0.016626 1.761450 8 35 0 1.390185 0.463514 -1.747820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.221100 0.000000 3 Cl 2.168497 2.225566 0.000000 4 Cl 2.153195 2.354558 3.069432 0.000000 5 Cl 1.991874 4.593302 3.428641 3.456974 0.000000 6 Cl 4.461834 2.051253 3.492700 3.503035 6.222731 7 Br 2.306764 4.993639 3.814461 3.756040 3.520726 8 Br 4.851084 2.215075 3.770324 3.852987 5.552841 6 7 8 6 Cl 0.000000 7 Br 5.483212 0.000000 8 Br 3.709597 6.949507 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 1.446603 -0.517611 0.006133 2 13 0 -1.600134 0.526157 -0.052407 3 17 0 -0.027952 -0.057079 -1.515700 4 17 0 0.048002 0.021979 1.551774 5 17 0 1.890035 -2.459496 0.002623 6 17 0 -1.774616 2.569656 -0.016239 7 35 0 3.389347 0.725994 -0.012710 8 35 0 -3.398120 -0.765626 0.018989 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7127548 0.2156076 0.1855491 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1680.5477600362 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= 174 RedAO= T EigKep= 6.85D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\gmg216\Desktop\second_year_lab\AlCl4Br2optimisationisomerbgmg216.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 -0.000624 0.000644 0.017681 Ang= -2.03 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+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=118699583. 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) = -7469.51876579 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0052 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 -0.027407268 0.001951419 0.046147609 2 13 -0.005068112 0.010552439 -0.006922583 3 17 0.013776081 -0.035539511 0.000613443 4 17 0.017285869 0.026433142 -0.001060699 5 17 -0.019219174 -0.003769452 -0.044185811 6 17 0.007007805 0.000520601 0.015121431 7 35 0.014833273 0.000239782 -0.006235210 8 35 -0.001208475 -0.000388420 -0.003478179 ------------------------------------------------------------------- Cartesian Forces: Max 0.046147609 RMS 0.018717261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047966475 RMS 0.012494797 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 --- 0.02407 0.11200 0.12372 0.13139 0.14379 Eigenvalues --- 0.15383 0.15649 0.15863 0.16750 0.17385 Eigenvalues --- 0.18301 0.21564 0.23275 0.24857 0.28832 Eigenvalues --- 0.31272 0.38958 0.60730 RFO step: Lambda=-1.14777405D-02 EMin= 2.40743983D-02 Quartic linear search produced a step of 0.63376. Iteration 1 RMS(Cart)= 0.11030479 RMS(Int)= 0.00517944 Iteration 2 RMS(Cart)= 0.00639774 RMS(Int)= 0.00106086 Iteration 3 RMS(Cart)= 0.00001178 RMS(Int)= 0.00106083 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09787 0.02695 0.10488 0.06925 0.17440 4.27226 R2 4.06895 0.02617 0.10497 0.06126 0.16568 4.23463 R3 3.76410 0.04797 0.16096 0.01427 0.17523 3.93932 R4 4.35915 -0.01423 0.12976 -0.16443 -0.03467 4.32448 R5 4.20571 0.01356 0.06264 0.04248 0.10568 4.31139 R6 4.44947 -0.00009 0.02873 -0.02370 0.00476 4.45423 R7 3.87631 0.01663 0.07379 0.01873 0.09252 3.96883 R8 4.18588 0.00207 0.17689 -0.06597 0.11092 4.29681 A1 1.57966 0.00529 0.03058 0.00990 0.03900 1.61866 A2 1.93605 -0.00443 -0.05134 -0.00292 -0.05393 1.88212 A3 2.04032 -0.00822 -0.06094 -0.04339 -0.10521 1.93510 A4 1.97162 -0.00350 -0.04226 -0.00022 -0.04206 1.92956 A5 2.00183 -0.00482 -0.05030 -0.02215 -0.07358 1.92825 A6 1.91567 0.01298 0.14143 0.04859 0.19174 2.10741 A7 1.46798 0.01379 0.05419 0.03432 0.08947 1.55744 A8 1.91002 -0.00107 -0.00752 0.00528 -0.00427 1.90575 A9 2.02836 -0.00668 -0.01958 -0.03463 -0.05414 1.97422 A10 1.83470 0.00070 -0.00277 0.02489 0.02188 1.85657 A11 2.00572 -0.00602 -0.01664 -0.02658 -0.04249 1.96323 A12 2.10756 0.00272 0.00697 0.00805 0.01414 2.12171 A13 1.64546 -0.01182 -0.04913 -0.03262 -0.07968 1.56577 A14 1.59006 -0.00726 -0.03566 -0.01164 -0.04887 1.54118 D1 -0.00591 0.00026 -0.00232 -0.00477 -0.00569 -0.01160 D2 1.99959 -0.00212 -0.04493 -0.00134 -0.04553 1.95406 D3 -2.06942 0.00508 0.05761 0.02734 0.08296 -1.98646 D4 0.00557 -0.00022 0.00221 0.00460 0.00566 0.01123 D5 -1.96771 0.00287 0.05290 0.00327 0.05540 -1.91231 D6 2.10240 -0.00804 -0.06646 -0.04547 -0.11030 1.99210 D7 0.00543 -0.00021 0.00216 0.00448 0.00558 0.01102 D8 1.82032 0.00522 0.01786 0.04238 0.05977 1.88009 D9 -2.00028 0.00048 -0.00455 0.02126 0.01788 -1.98240 D10 -0.00546 0.00020 -0.00217 -0.00452 -0.00566 -0.01112 D11 -1.90054 -0.00213 -0.00747 -0.01813 -0.02693 -1.92748 D12 2.02290 -0.00145 -0.00004 -0.02990 -0.03046 1.99244 Item Value Threshold Converged? Maximum Force 0.047966 0.000450 NO RMS Force 0.012495 0.000300 NO Maximum Displacement 0.350747 0.001800 NO RMS Displacement 0.112111 0.001200 NO Predicted change in Energy=-7.695622D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.171298 0.085357 -0.041190 2 13 0 0.019772 0.345539 0.076685 3 17 0 -1.460560 -1.390190 0.044103 4 17 0 -1.792675 1.851128 0.013097 5 17 0 -4.068817 -0.085176 -1.914940 6 17 0 0.854711 0.504871 1.997200 7 35 0 -4.426184 -0.009785 1.870111 8 35 0 1.307663 0.455554 -1.793950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.203829 0.000000 3 Cl 2.260783 2.281491 0.000000 4 Cl 2.240869 2.357075 3.258436 0.000000 5 Cl 2.084601 4.568221 3.513391 3.556321 0.000000 6 Cl 4.532083 2.100212 3.572999 3.571796 6.316179 7 Br 2.288418 4.807198 3.746298 3.721138 3.802631 8 Br 4.823931 2.273772 3.801087 3.850342 5.404957 6 7 8 6 Cl 0.000000 7 Br 5.307436 0.000000 8 Br 3.818431 6.820475 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 1.472583 -0.607332 0.021922 2 13 0 -1.501139 0.583665 -0.033058 3 17 0 0.016303 -0.049254 -1.614824 4 17 0 0.055424 0.013982 1.642763 5 17 0 1.695244 -2.679881 -0.000863 6 17 0 -1.648417 2.678644 -0.016824 7 35 0 3.302539 0.766347 -0.011642 8 35 0 -3.349515 -0.739823 0.010799 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6351837 0.2248600 0.1891450 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1661.4500237854 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= 174 RedAO= T EigKep= 6.85D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\gmg216\Desktop\second_year_lab\AlCl4Br2optimisationisomerbgmg216.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.001415 0.000966 0.009007 Ang= -1.05 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+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=118699583. 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) = -7469.53475144 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0053 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 -0.016559365 -0.000975208 0.015063825 2 13 0.004986950 0.005756179 -0.006090205 3 17 0.005574775 -0.005010964 -0.000070929 4 17 0.009023612 0.001197541 -0.001416606 5 17 -0.002028514 0.000074326 -0.004582087 6 17 -0.000316798 -0.000592265 -0.001661884 7 35 0.008547832 0.000347774 -0.011672097 8 35 -0.009228492 -0.000797384 0.010429983 ------------------------------------------------------------------- Cartesian Forces: Max 0.016559365 RMS 0.006983833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014448759 RMS 0.004159764 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= -1.60D-02 DEPred=-7.70D-03 R= 2.08D+00 TightC=F SS= 1.41D+00 RLast= 4.83D-01 DXNew= 8.4853D-01 1.4491D+00 Trust test= 2.08D+00 RLast= 4.83D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02380 0.09446 0.12035 0.13652 0.14088 Eigenvalues --- 0.14709 0.15597 0.15779 0.16791 0.17256 Eigenvalues --- 0.17570 0.21102 0.23039 0.24902 0.28156 Eigenvalues --- 0.31257 0.39176 0.60259 RFO step: Lambda=-2.69339606D-03 EMin= 2.38007891D-02 Quartic linear search produced a step of 0.13076. Iteration 1 RMS(Cart)= 0.03057484 RMS(Int)= 0.00031383 Iteration 2 RMS(Cart)= 0.00032508 RMS(Int)= 0.00015498 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27226 0.00669 0.02280 0.01873 0.04157 4.31384 R2 4.23463 0.00639 0.02166 0.01780 0.03940 4.27403 R3 3.93932 0.00498 0.02291 0.00337 0.02629 3.96561 R4 4.32448 -0.01445 -0.00453 -0.07929 -0.08383 4.24066 R5 4.31139 0.00072 0.01382 0.00054 0.01443 4.32582 R6 4.45423 -0.00543 0.00062 -0.03849 -0.03791 4.41631 R7 3.96883 -0.00169 0.01210 -0.00655 0.00555 3.97437 R8 4.29681 -0.01384 0.01450 -0.05423 -0.03972 4.25708 A1 1.61866 -0.00229 0.00510 -0.01260 -0.00767 1.61099 A2 1.88212 0.00085 -0.00705 0.00618 -0.00093 1.88119 A3 1.93510 -0.00037 -0.01376 -0.00551 -0.01939 1.91571 A4 1.92956 -0.00055 -0.00550 -0.00298 -0.00848 1.92108 A5 1.92825 0.00068 -0.00962 0.00033 -0.00950 1.91875 A6 2.10741 0.00088 0.02507 0.00911 0.03430 2.14171 A7 1.55744 0.00197 0.01170 0.00531 0.01706 1.57450 A8 1.90575 0.00025 -0.00056 0.00434 0.00337 1.90912 A9 1.97422 -0.00245 -0.00708 -0.01521 -0.02226 1.95197 A10 1.85657 0.00150 0.00286 0.01303 0.01580 1.87238 A11 1.96323 -0.00247 -0.00556 -0.01477 -0.02022 1.94301 A12 2.12171 0.00144 0.00185 0.00755 0.00934 2.13104 A13 1.56577 -0.00061 -0.01042 -0.00100 -0.01112 1.55466 A14 1.54118 0.00094 -0.00639 0.00833 0.00175 1.54294 D1 -0.01160 0.00070 -0.00074 0.00188 0.00133 -0.01027 D2 1.95406 -0.00057 -0.00595 -0.00480 -0.01068 1.94338 D3 -1.98646 0.00103 0.01085 0.00819 0.01878 -1.96768 D4 0.01123 -0.00066 0.00074 -0.00172 -0.00117 0.01006 D5 -1.91231 -0.00052 0.00724 -0.00260 0.00453 -1.90779 D6 1.99210 -0.00189 -0.01442 -0.01305 -0.02733 1.96477 D7 0.01102 -0.00063 0.00073 -0.00164 -0.00108 0.00993 D8 1.88009 0.00170 0.00782 0.01453 0.02235 1.90244 D9 -1.98240 0.00162 0.00234 0.01488 0.01734 -1.96506 D10 -0.01112 0.00064 -0.00074 0.00165 0.00109 -0.01003 D11 -1.92748 -0.00037 -0.00352 -0.00572 -0.00958 -1.93706 D12 1.99244 -0.00160 -0.00398 -0.01524 -0.01928 1.97316 Item Value Threshold Converged? Maximum Force 0.014449 0.000450 NO RMS Force 0.004160 0.000300 NO Maximum Displacement 0.114765 0.001800 NO RMS Displacement 0.030546 0.001200 NO Predicted change in Energy=-1.483142D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.184113 0.083552 -0.044542 2 13 0 0.008153 0.353318 0.093972 3 17 0 -1.456690 -1.405359 0.056716 4 17 0 -1.780069 1.855759 0.013016 5 17 0 -4.060361 -0.079572 -1.944366 6 17 0 0.866534 0.506396 2.007862 7 35 0 -4.377773 -0.008926 1.853463 8 35 0 1.246932 0.452130 -1.785004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.206637 0.000000 3 Cl 2.282783 2.289126 0.000000 4 Cl 2.261718 2.337012 3.277404 0.000000 5 Cl 2.098512 4.571107 3.541348 3.574434 0.000000 6 Cl 4.560581 2.103146 3.585965 3.578366 6.343324 7 Br 2.244059 4.739554 3.702844 3.689493 3.811725 8 Br 4.774852 2.252751 3.761883 3.790222 5.336240 6 7 8 6 Cl 0.000000 7 Br 5.271826 0.000000 8 Br 3.812280 6.714783 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 1.485718 -0.607517 0.021960 2 13 0 -1.487759 0.591975 -0.024640 3 17 0 0.019954 -0.031153 -1.630445 4 17 0 0.040763 0.015492 1.646561 5 17 0 1.687523 -2.696186 -0.000121 6 17 0 -1.667263 2.687404 -0.011220 7 35 0 3.247978 0.781479 -0.008550 8 35 0 -3.286551 -0.763834 0.007226 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6259369 0.2307900 0.1927782 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1669.6543589141 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= 174 RedAO= T EigKep= 6.81D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\gmg216\Desktop\second_year_lab\AlCl4Br2optimisationisomerbgmg216.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001231 0.000466 -0.003019 Ang= -0.38 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+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=118699583. 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) = -7469.53686286 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0053 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 -0.007543900 -0.001414554 0.003152493 2 13 0.002764318 0.003444131 -0.002380421 3 17 0.003362306 -0.001284640 -0.000213336 4 17 0.005877179 -0.000311949 -0.001160283 5 17 -0.000217224 0.000473857 0.000117122 6 17 -0.000840313 -0.000545858 -0.002200180 7 35 0.001646318 0.000049978 -0.003264088 8 35 -0.005048684 -0.000410964 0.005948693 ------------------------------------------------------------------- Cartesian Forces: Max 0.007543900 RMS 0.003051965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007756386 RMS 0.002030288 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= -2.11D-03 DEPred=-1.48D-03 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 1.4270D+00 4.2639D-01 Trust test= 1.42D+00 RLast= 1.42D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02366 0.07538 0.11957 0.13922 0.14181 Eigenvalues --- 0.14571 0.15337 0.15611 0.16060 0.17376 Eigenvalues --- 0.17846 0.21425 0.21698 0.23257 0.26998 Eigenvalues --- 0.31234 0.39323 0.60855 RFO step: Lambda=-3.63328766D-04 EMin= 2.36562794D-02 Quartic linear search produced a step of 0.56848. Iteration 1 RMS(Cart)= 0.01861074 RMS(Int)= 0.00014608 Iteration 2 RMS(Cart)= 0.00013739 RMS(Int)= 0.00007461 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.31384 0.00332 0.02363 0.00321 0.02687 4.34071 R2 4.27403 0.00374 0.02240 0.00578 0.02818 4.30220 R3 3.96561 -0.00005 0.01494 -0.00648 0.00847 3.97408 R4 4.24066 -0.00364 -0.04765 0.01098 -0.03667 4.20398 R5 4.32582 -0.00033 0.00820 -0.00450 0.00370 4.32952 R6 4.41631 -0.00388 -0.02155 -0.02055 -0.04213 4.37418 R7 3.97437 -0.00238 0.00315 -0.00796 -0.00480 3.96957 R8 4.25708 -0.00776 -0.02258 -0.02213 -0.04472 4.21237 A1 1.61099 -0.00229 -0.00436 -0.00986 -0.01422 1.59677 A2 1.88119 0.00094 -0.00053 0.00580 0.00512 1.88631 A3 1.91571 0.00091 -0.01102 0.00927 -0.00181 1.91390 A4 1.92108 -0.00052 -0.00482 -0.00355 -0.00837 1.91271 A5 1.91875 0.00110 -0.00540 0.00769 0.00212 1.92087 A6 2.14171 -0.00058 0.01950 -0.00915 0.01034 2.15205 A7 1.57450 0.00042 0.00970 -0.00162 0.00797 1.58248 A8 1.90912 0.00009 0.00192 -0.00071 0.00103 1.91015 A9 1.95197 -0.00129 -0.01265 -0.00386 -0.01653 1.93544 A10 1.87238 0.00112 0.00898 0.00565 0.01462 1.88700 A11 1.94301 -0.00130 -0.01150 -0.00401 -0.01552 1.92749 A12 2.13104 0.00087 0.00531 0.00338 0.00869 2.13974 A13 1.55466 0.00058 -0.00632 0.00425 -0.00197 1.55269 A14 1.54294 0.00130 0.00100 0.00732 0.00829 1.55123 D1 -0.01027 0.00059 0.00075 0.00462 0.00536 -0.00491 D2 1.94338 -0.00062 -0.00607 -0.00173 -0.00784 1.93555 D3 -1.96768 0.00015 0.01068 -0.00145 0.00908 -1.95860 D4 0.01006 -0.00057 -0.00066 -0.00449 -0.00520 0.00486 D5 -1.90779 -0.00058 0.00257 -0.00615 -0.00371 -1.91150 D6 1.96477 -0.00031 -0.01553 0.00298 -0.01253 1.95224 D7 0.00993 -0.00056 -0.00062 -0.00440 -0.00510 0.00483 D8 1.90244 0.00081 0.01271 0.00094 0.01364 1.91608 D9 -1.96506 0.00090 0.00986 0.00136 0.01121 -1.95386 D10 -0.01003 0.00056 0.00062 0.00445 0.00515 -0.00487 D11 -1.93706 0.00019 -0.00545 0.00506 -0.00055 -1.93761 D12 1.97316 -0.00088 -0.01096 -0.00115 -0.01209 1.96107 Item Value Threshold Converged? Maximum Force 0.007756 0.000450 NO RMS Force 0.002030 0.000300 NO Maximum Displacement 0.079636 0.001800 NO RMS Displacement 0.018599 0.001200 NO Predicted change in Energy=-5.321986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.191741 0.078350 -0.045345 2 13 0 0.007042 0.361398 0.104286 3 17 0 -1.445454 -1.409933 0.062916 4 17 0 -1.762831 1.849961 0.006081 5 17 0 -4.059940 -0.072088 -1.954840 6 17 0 0.878082 0.507052 2.010228 7 35 0 -4.367336 -0.008720 1.841312 8 35 0 1.204790 0.451279 -1.773521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.214765 0.000000 3 Cl 2.297003 2.291085 0.000000 4 Cl 2.276627 2.314717 3.275800 0.000000 5 Cl 2.102992 4.579111 3.563244 3.579971 0.000000 6 Cl 4.579587 2.100605 3.586875 3.576930 6.359342 7 Br 2.224653 4.721169 3.696416 3.688660 3.809105 8 Br 4.738686 2.229089 3.722956 3.732300 5.293786 6 7 8 6 Cl 0.000000 7 Br 5.273421 0.000000 8 Br 3.798236 6.657868 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 1.493208 -0.602006 0.016633 2 13 0 -1.490024 0.595476 -0.016266 3 17 0 0.010311 -0.015171 -1.636505 4 17 0 0.018344 0.010478 1.639184 5 17 0 1.694106 -2.695314 0.000068 6 17 0 -1.694365 2.686086 -0.004646 7 35 0 3.227049 0.791712 -0.004014 8 35 0 -3.242024 -0.782525 0.004800 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237544 0.2338970 0.1947020 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1675.4280306337 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= 174 RedAO= T EigKep= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\gmg216\Desktop\second_year_lab\AlCl4Br2optimisationisomerbgmg216.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001513 0.000343 -0.002850 Ang= -0.37 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+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=118699583. 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) = -7469.53745439 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0053 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 -0.002014933 -0.001529735 -0.002379508 2 13 0.000099738 0.001431753 0.001213336 3 17 0.001112774 -0.000126828 -0.000045322 4 17 0.002604275 0.000273103 -0.000545162 5 17 0.000436453 0.000444198 0.001693888 6 17 -0.000539742 -0.000354471 -0.001161908 7 35 -0.001266874 -0.000059365 0.001007483 8 35 -0.000431690 -0.000078656 0.000217194 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604275 RMS 0.001152748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002122291 RMS 0.000795201 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -5.92D-04 DEPred=-5.32D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 9.48D-02 DXNew= 1.4270D+00 2.8427D-01 Trust test= 1.11D+00 RLast= 9.48D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02356 0.07348 0.11860 0.13421 0.14068 Eigenvalues --- 0.14191 0.15171 0.15437 0.16307 0.17346 Eigenvalues --- 0.19173 0.21260 0.21479 0.23308 0.27354 Eigenvalues --- 0.31365 0.39186 0.61565 RFO step: Lambda=-8.23140795D-05 EMin= 2.35555950D-02 Quartic linear search produced a step of 0.16972. Iteration 1 RMS(Cart)= 0.00586324 RMS(Int)= 0.00001964 Iteration 2 RMS(Cart)= 0.00001545 RMS(Int)= 0.00001377 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34071 0.00104 0.00456 0.00236 0.00692 4.34763 R2 4.30220 0.00212 0.00478 0.00588 0.01066 4.31286 R3 3.97408 -0.00175 0.00144 -0.00305 -0.00161 3.97247 R4 4.20398 0.00152 -0.00622 0.00935 0.00313 4.20711 R5 4.32952 -0.00005 0.00063 -0.00004 0.00058 4.33010 R6 4.37418 -0.00141 -0.00715 -0.00797 -0.01513 4.35905 R7 3.96957 -0.00130 -0.00082 -0.00315 -0.00396 3.96561 R8 4.21237 -0.00042 -0.00759 -0.00020 -0.00779 4.20458 A1 1.59677 -0.00122 -0.00241 -0.00439 -0.00679 1.58998 A2 1.88631 0.00068 0.00087 0.00364 0.00447 1.89078 A3 1.91390 0.00088 -0.00031 0.00463 0.00432 1.91822 A4 1.91271 -0.00032 -0.00142 -0.00241 -0.00382 1.90890 A5 1.92087 0.00071 0.00036 0.00348 0.00383 1.92470 A6 2.15205 -0.00082 0.00176 -0.00466 -0.00292 2.14914 A7 1.58248 -0.00012 0.00135 -0.00053 0.00079 1.58327 A8 1.91015 -0.00018 0.00018 -0.00188 -0.00172 1.90843 A9 1.93544 -0.00038 -0.00281 -0.00183 -0.00464 1.93080 A10 1.88700 0.00055 0.00248 0.00319 0.00567 1.89267 A11 1.92749 -0.00025 -0.00263 -0.00082 -0.00346 1.92403 A12 2.13974 0.00029 0.00148 0.00142 0.00289 2.14262 A13 1.55269 0.00063 -0.00033 0.00196 0.00163 1.55432 A14 1.55123 0.00070 0.00141 0.00298 0.00439 1.55561 D1 -0.00491 0.00025 0.00091 0.00183 0.00272 -0.00220 D2 1.93555 -0.00042 -0.00133 -0.00176 -0.00312 1.93243 D3 -1.95860 -0.00019 0.00154 -0.00097 0.00056 -1.95804 D4 0.00486 -0.00024 -0.00088 -0.00180 -0.00268 0.00218 D5 -1.91150 -0.00045 -0.00063 -0.00363 -0.00429 -1.91578 D6 1.95224 0.00034 -0.00213 0.00202 -0.00012 1.95213 D7 0.00483 -0.00024 -0.00087 -0.00178 -0.00266 0.00217 D8 1.91608 0.00029 0.00232 0.00117 0.00347 1.91955 D9 -1.95386 0.00015 0.00190 -0.00036 0.00153 -1.95232 D10 -0.00487 0.00024 0.00087 0.00180 0.00268 -0.00219 D11 -1.93761 0.00040 -0.00009 0.00355 0.00344 -1.93417 D12 1.96107 -0.00026 -0.00205 -0.00053 -0.00258 1.95849 Item Value Threshold Converged? Maximum Force 0.002122 0.000450 NO RMS Force 0.000795 0.000300 NO Maximum Displacement 0.016479 0.001800 NO RMS Displacement 0.005862 0.001200 NO Predicted change in Energy=-5.503092D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.193836 0.074616 -0.044925 2 13 0 0.009638 0.365611 0.106409 3 17 0 -1.439040 -1.409227 0.064479 4 17 0 -1.755951 1.846362 0.001550 5 17 0 -4.062678 -0.068382 -1.953763 6 17 0 0.881824 0.506207 2.009895 7 35 0 -4.376057 -0.009248 1.839687 8 35 0 1.198713 0.451359 -1.772216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.220221 0.000000 3 Cl 2.300667 2.291391 0.000000 4 Cl 2.282270 2.306712 3.271582 0.000000 5 Cl 2.102141 4.584366 3.571364 3.579173 0.000000 6 Cl 4.584709 2.098508 3.583286 3.575937 6.363084 7 Br 2.226307 4.730654 3.706397 3.699593 3.806832 8 Br 4.734971 2.224969 3.713888 3.717838 5.290115 6 7 8 6 Cl 0.000000 7 Br 5.285828 0.000000 8 Br 3.795760 6.658533 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 1.494900 -0.599941 0.012164 2 13 0 -1.494410 0.597256 -0.011640 3 17 0 0.003409 -0.008199 -1.636582 4 17 0 0.008985 0.006139 1.634964 5 17 0 1.698733 -2.692139 -0.000433 6 17 0 -1.702945 2.685353 -0.001628 7 35 0 3.232217 0.792168 -0.002083 8 35 0 -3.236373 -0.786874 0.003676 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6242520 0.2337552 0.1945797 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1675.4792662112 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= 174 RedAO= T EigKep= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\gmg216\Desktop\second_year_lab\AlCl4Br2optimisationisomerbgmg216.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000809 0.000068 -0.000558 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=118699583. 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) = -7469.53753184 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0053 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 -0.001194596 -0.001406972 -0.001885247 2 13 -0.000379664 0.000767778 0.001404938 3 17 0.000211871 -0.000070102 0.000044899 4 17 0.001383991 0.000638774 -0.000243482 5 17 0.000446463 0.000309162 0.001525143 6 17 -0.000233978 -0.000212406 -0.000511305 7 35 -0.000740604 -0.000020229 0.000540766 8 35 0.000506518 -0.000006006 -0.000875712 ------------------------------------------------------------------- Cartesian Forces: Max 0.001885247 RMS 0.000840384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001587741 RMS 0.000520703 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -7.74D-05 DEPred=-5.50D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-02 DXNew= 1.4270D+00 8.4404D-02 Trust test= 1.41D+00 RLast= 2.81D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.02346 0.06407 0.10216 0.12381 0.14152 Eigenvalues --- 0.14178 0.15112 0.15381 0.16503 0.17308 Eigenvalues --- 0.17762 0.21420 0.22587 0.23331 0.26370 Eigenvalues --- 0.31598 0.38105 0.60024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.20420222D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.73168 -0.73168 Iteration 1 RMS(Cart)= 0.00604411 RMS(Int)= 0.00001957 Iteration 2 RMS(Cart)= 0.00001638 RMS(Int)= 0.00001365 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34763 0.00027 0.00507 -0.00093 0.00414 4.35177 R2 4.31286 0.00150 0.00780 0.00358 0.01138 4.32425 R3 3.97247 -0.00159 -0.00118 -0.00288 -0.00406 3.96841 R4 4.20711 0.00085 0.00229 0.00195 0.00424 4.21135 R5 4.33010 0.00022 0.00042 0.00133 0.00175 4.33185 R6 4.35905 -0.00050 -0.01107 -0.00070 -0.01177 4.34728 R7 3.96561 -0.00057 -0.00290 -0.00101 -0.00391 3.96170 R8 4.20458 0.00101 -0.00570 0.00642 0.00072 4.20530 A1 1.58998 -0.00057 -0.00497 -0.00106 -0.00601 1.58397 A2 1.89078 0.00046 0.00327 0.00236 0.00561 1.89639 A3 1.91822 0.00049 0.00316 0.00231 0.00547 1.92369 A4 1.90890 -0.00017 -0.00279 -0.00095 -0.00372 1.90518 A5 1.92470 0.00035 0.00280 0.00137 0.00417 1.92887 A6 2.14914 -0.00055 -0.00213 -0.00328 -0.00543 2.14371 A7 1.58327 -0.00009 0.00058 -0.00058 -0.00002 1.58325 A8 1.90843 -0.00019 -0.00126 -0.00168 -0.00294 1.90549 A9 1.93080 -0.00012 -0.00340 0.00018 -0.00322 1.92758 A10 1.89267 0.00030 0.00415 0.00118 0.00533 1.89801 A11 1.92403 0.00001 -0.00253 0.00110 -0.00144 1.92259 A12 2.14262 0.00006 0.00211 -0.00024 0.00185 2.14448 A13 1.55432 0.00038 0.00119 0.00110 0.00229 1.55661 A14 1.55561 0.00027 0.00321 0.00054 0.00375 1.55936 D1 -0.00220 0.00008 0.00199 0.00038 0.00234 0.00015 D2 1.93243 -0.00024 -0.00228 -0.00067 -0.00300 1.92943 D3 -1.95804 -0.00015 0.00041 -0.00107 -0.00065 -1.95868 D4 0.00218 -0.00008 -0.00196 -0.00037 -0.00233 -0.00015 D5 -1.91578 -0.00033 -0.00314 -0.00236 -0.00551 -1.92130 D6 1.95213 0.00028 -0.00008 0.00192 0.00182 1.95395 D7 0.00217 -0.00008 -0.00194 -0.00037 -0.00232 -0.00015 D8 1.91955 0.00017 0.00254 0.00043 0.00296 1.92251 D9 -1.95232 -0.00004 0.00112 -0.00135 -0.00023 -1.95255 D10 -0.00219 0.00008 0.00196 0.00037 0.00234 0.00015 D11 -1.93417 0.00028 0.00252 0.00221 0.00473 -1.92944 D12 1.95849 -0.00008 -0.00189 0.00052 -0.00137 1.95712 Item Value Threshold Converged? Maximum Force 0.001588 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.021271 0.001800 NO RMS Displacement 0.006042 0.001200 NO Predicted change in Energy=-3.081178D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.195786 0.070125 -0.044010 2 13 0 0.012790 0.370294 0.107777 3 17 0 -1.433271 -1.407882 0.066365 4 17 0 -1.750450 1.843709 -0.002897 5 17 0 -4.067196 -0.064751 -1.949901 6 17 0 0.884784 0.504632 2.009522 7 35 0 -4.387313 -0.010191 1.837544 8 35 0 1.199055 0.451362 -1.773284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.226159 0.000000 3 Cl 2.302857 2.292317 0.000000 4 Cl 2.288293 2.300481 3.267758 0.000000 5 Cl 2.099993 4.590162 3.578672 3.577759 0.000000 6 Cl 4.588774 2.096439 3.578680 3.575950 6.365795 7 Br 2.228549 4.743181 3.717119 3.711767 3.801340 8 Br 4.738181 2.225351 3.710827 3.711129 5.294429 6 7 8 6 Cl 0.000000 7 Br 5.299965 0.000000 8 Br 3.796212 6.667729 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 1.497043 -0.597519 0.006817 2 13 0 -1.499014 0.598965 -0.006311 3 17 0 -0.002504 -0.000793 -1.635872 4 17 0 0.001502 0.001482 1.631883 5 17 0 1.705894 -2.687085 -0.001216 6 17 0 -1.709725 2.684775 0.001221 7 35 0 3.240282 0.790823 -0.000433 8 35 0 -3.237202 -0.790573 0.002181 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6252045 0.2330752 0.1941347 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1674.6179800422 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= 174 RedAO= T EigKep= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\gmg216\Desktop\second_year_lab\AlCl4Br2optimisationisomerbgmg216.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000862 0.000044 -0.000373 Ang= -0.11 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+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=118699583. 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) = -7469.53757056 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0053 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 -0.000536459 -0.001094302 -0.000929663 2 13 -0.000369739 0.000244900 0.000643816 3 17 -0.000471504 -0.000053792 0.000074085 4 17 0.000420838 0.000788577 0.000006559 5 17 0.000339078 0.000135209 0.000929781 6 17 0.000076104 -0.000053284 0.000087880 7 35 -0.000076269 0.000014080 0.000011169 8 35 0.000617952 0.000018613 -0.000823626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001094302 RMS 0.000502960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001023777 RMS 0.000308999 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= -3.87D-05 DEPred=-3.08D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 1.4270D+00 7.7482D-02 Trust test= 1.26D+00 RLast= 2.58D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.02340 0.05719 0.09014 0.12322 0.14133 Eigenvalues --- 0.14166 0.15063 0.15332 0.16416 0.17264 Eigenvalues --- 0.17423 0.21338 0.22542 0.23352 0.24601 Eigenvalues --- 0.31926 0.38445 0.57702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-6.56595200D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.01745 -1.69781 0.68036 Iteration 1 RMS(Cart)= 0.00313548 RMS(Int)= 0.00000828 Iteration 2 RMS(Cart)= 0.00000423 RMS(Int)= 0.00000759 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35177 -0.00033 -0.00050 -0.00062 -0.00112 4.35064 R2 4.32425 0.00086 0.00433 0.00306 0.00738 4.33163 R3 3.96841 -0.00099 -0.00304 -0.00064 -0.00368 3.96473 R4 4.21135 0.00005 0.00218 -0.00143 0.00076 4.21210 R5 4.33185 0.00038 0.00139 0.00167 0.00306 4.33491 R6 4.34728 0.00012 -0.00169 -0.00051 -0.00220 4.34508 R7 3.96170 0.00011 -0.00128 0.00050 -0.00078 3.96091 R8 4.20530 0.00102 0.00603 -0.00016 0.00587 4.21117 A1 1.58397 0.00001 -0.00150 0.00017 -0.00133 1.58263 A2 1.89639 0.00017 0.00266 0.00056 0.00324 1.89963 A3 1.92369 0.00006 0.00262 -0.00036 0.00226 1.92595 A4 1.90518 -0.00005 -0.00119 -0.00049 -0.00169 1.90348 A5 1.92887 -0.00001 0.00164 -0.00048 0.00116 1.93003 A6 2.14371 -0.00013 -0.00354 0.00051 -0.00303 2.14067 A7 1.58325 0.00002 -0.00056 0.00047 -0.00008 1.58317 A8 1.90549 -0.00011 -0.00183 -0.00021 -0.00203 1.90346 A9 1.92758 0.00005 -0.00012 -0.00021 -0.00032 1.92726 A10 1.89801 0.00006 0.00157 0.00062 0.00219 1.90019 A11 1.92259 0.00013 0.00089 0.00012 0.00102 1.92360 A12 2.14448 -0.00011 -0.00008 -0.00050 -0.00058 2.14390 A13 1.55661 0.00009 0.00122 -0.00015 0.00108 1.55769 A14 1.55936 -0.00012 0.00083 -0.00049 0.00034 1.55970 D1 0.00015 -0.00003 0.00054 -0.00010 0.00046 0.00060 D2 1.92943 -0.00006 -0.00093 -0.00048 -0.00138 1.92805 D3 -1.95868 -0.00003 -0.00104 0.00041 -0.00063 -1.95931 D4 -0.00015 0.00003 -0.00055 0.00010 -0.00046 -0.00060 D5 -1.92130 -0.00014 -0.00269 -0.00050 -0.00318 -1.92447 D6 1.95395 0.00010 0.00193 -0.00030 0.00163 1.95558 D7 -0.00015 0.00003 -0.00055 0.00009 -0.00046 -0.00060 D8 1.92251 0.00009 0.00065 0.00091 0.00156 1.92407 D9 -1.95255 -0.00013 -0.00127 -0.00019 -0.00147 -1.95401 D10 0.00015 -0.00003 0.00055 -0.00010 0.00046 0.00060 D11 -1.92944 0.00007 0.00247 -0.00013 0.00235 -1.92709 D12 1.95712 0.00005 0.00036 -0.00011 0.00024 1.95736 Item Value Threshold Converged? Maximum Force 0.001024 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.008968 0.001800 NO RMS Displacement 0.003135 0.001200 NO Predicted change in Energy=-6.377784D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.196718 0.067356 -0.043600 2 13 0 0.013864 0.372811 0.107858 3 17 0 -1.432302 -1.407393 0.067589 4 17 0 -1.749318 1.844344 -0.004602 5 17 0 -4.070094 -0.063339 -1.946737 6 17 0 0.885800 0.503475 2.009429 7 35 0 -4.392059 -0.011055 1.836087 8 35 0 1.203438 0.451100 -1.774906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.228634 0.000000 3 Cl 2.302262 2.293936 0.000000 4 Cl 2.292199 2.299319 3.267952 0.000000 5 Cl 2.098046 4.592418 3.580773 3.577310 0.000000 6 Cl 4.590433 2.096024 3.577115 3.577443 6.366586 7 Br 2.228949 4.748293 3.719880 3.716817 3.796862 8 Br 4.744054 2.228456 3.714285 3.714011 5.301351 6 7 8 6 Cl 0.000000 7 Br 5.305712 0.000000 8 Br 3.798003 6.675511 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 1.498610 -0.596573 0.003819 2 13 0 -1.500409 0.599216 -0.003378 3 17 0 -0.002962 0.002304 -1.635400 4 17 0 -0.000144 -0.000630 1.632549 5 17 0 1.710780 -2.683857 -0.001519 6 17 0 -1.711730 2.684553 0.002100 7 35 0 3.244063 0.789643 -0.000030 8 35 0 -3.241425 -0.791776 0.000969 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6257040 0.2325201 0.1938004 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1673.7213617390 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= 174 RedAO= T EigKep= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\gmg216\Desktop\second_year_lab\AlCl4Br2optimisationisomerbgmg216.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000372 0.000034 -0.000097 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=118699583. 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) = -7469.53758348 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0053 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 -0.000171679 -0.000709465 -0.000356252 2 13 -0.000063430 0.000136684 -0.000178881 3 17 -0.000494221 0.000041585 0.000025551 4 17 0.000205315 0.000464054 0.000064175 5 17 0.000184646 0.000039551 0.000349654 6 17 0.000126345 0.000008752 0.000186610 7 35 0.000113455 0.000024251 -0.000034509 8 35 0.000099569 -0.000005413 -0.000056347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709465 RMS 0.000246580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000444444 RMS 0.000151767 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= -1.29D-05 DEPred=-6.38D-06 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-02 DXNew= 1.4270D+00 4.1088D-02 Trust test= 2.03D+00 RLast= 1.37D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.02344 0.04891 0.08899 0.12296 0.13923 Eigenvalues --- 0.14169 0.14683 0.15281 0.15759 0.17322 Eigenvalues --- 0.17707 0.20445 0.21761 0.23026 0.23626 Eigenvalues --- 0.30950 0.39484 0.53783 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.76726749D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.51787 -2.77226 2.04942 -0.79504 Iteration 1 RMS(Cart)= 0.00128238 RMS(Int)= 0.00000861 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000856 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35064 -0.00043 -0.00139 -0.00155 -0.00294 4.34770 R2 4.33163 0.00044 0.00540 0.00068 0.00608 4.33771 R3 3.96473 -0.00039 -0.00177 -0.00044 -0.00221 3.96253 R4 4.21210 -0.00009 -0.00168 0.00108 -0.00060 4.21150 R5 4.33491 0.00026 0.00291 0.00046 0.00337 4.33828 R6 4.34508 0.00006 -0.00059 -0.00058 -0.00117 4.34391 R7 3.96091 0.00022 0.00056 0.00023 0.00079 3.96170 R8 4.21117 0.00010 0.00181 -0.00039 0.00142 4.21260 A1 1.58263 0.00012 0.00011 0.00012 0.00025 1.58288 A2 1.89963 0.00001 0.00144 0.00008 0.00150 1.90113 A3 1.92595 -0.00008 0.00001 -0.00009 -0.00007 1.92587 A4 1.90348 -0.00002 -0.00094 -0.00004 -0.00096 1.90252 A5 1.93003 -0.00012 -0.00043 -0.00064 -0.00107 1.92896 A6 2.14067 0.00010 -0.00011 0.00046 0.00034 2.14102 A7 1.58317 0.00005 0.00054 -0.00005 0.00047 1.58363 A8 1.90346 -0.00003 -0.00076 -0.00010 -0.00087 1.90259 A9 1.92726 0.00003 -0.00014 0.00004 -0.00011 1.92715 A10 1.90019 0.00000 0.00114 -0.00005 0.00110 1.90129 A11 1.92360 0.00008 0.00060 0.00043 0.00102 1.92462 A12 2.14390 -0.00009 -0.00091 -0.00021 -0.00113 2.14277 A13 1.55769 -0.00001 0.00005 0.00010 0.00015 1.55784 A14 1.55970 -0.00016 -0.00070 -0.00017 -0.00087 1.55883 D1 0.00060 -0.00004 -0.00009 -0.00020 -0.00031 0.00030 D2 1.92805 -0.00002 -0.00082 -0.00019 -0.00103 1.92701 D3 -1.95931 0.00007 0.00031 0.00045 0.00076 -1.95855 D4 -0.00060 0.00004 0.00010 0.00020 0.00031 -0.00029 D5 -1.92447 -0.00002 -0.00131 0.00007 -0.00125 -1.92573 D6 1.95558 -0.00003 0.00010 0.00006 0.00015 1.95573 D7 -0.00060 0.00004 0.00011 0.00020 0.00031 -0.00029 D8 1.92407 0.00005 0.00142 0.00012 0.00153 1.92560 D9 -1.95401 -0.00007 -0.00072 -0.00024 -0.00097 -1.95498 D10 0.00060 -0.00004 -0.00011 -0.00020 -0.00031 0.00030 D11 -1.92709 -0.00003 0.00036 -0.00007 0.00029 -1.92680 D12 1.95736 0.00003 0.00004 -0.00011 -0.00007 1.95729 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000152 0.000300 YES Maximum Displacement 0.003695 0.001800 NO RMS Displacement 0.001282 0.001200 NO Predicted change in Energy=-1.239415D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.197271 0.065400 -0.044081 2 13 0 0.013365 0.374373 0.107729 3 17 0 -1.433480 -1.407591 0.068098 4 17 0 -1.749030 1.845856 -0.005035 5 17 0 -4.070625 -0.062901 -1.946104 6 17 0 0.886421 0.502983 2.009388 7 35 0 -4.391714 -0.011474 1.835864 8 35 0 1.204945 0.450651 -1.774742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.229039 0.000000 3 Cl 2.300705 2.295719 0.000000 4 Cl 2.295419 2.298698 3.269531 0.000000 5 Cl 2.096878 4.592212 3.580466 3.577835 0.000000 6 Cl 4.591814 2.096444 3.577826 3.578660 6.366981 7 Br 2.228632 4.747636 3.718237 3.717843 3.795922 8 Br 4.745852 2.229210 3.716236 3.715431 5.303277 6 7 8 6 Cl 0.000000 7 Br 5.305986 0.000000 8 Br 3.797872 6.676273 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 1.499459 -0.597093 0.002108 2 13 0 -1.500023 0.598644 -0.001730 3 17 0 -0.001318 0.002510 -1.635387 4 17 0 -0.000623 -0.001138 1.634142 5 17 0 1.712179 -2.683151 -0.001101 6 17 0 -1.712605 2.684278 0.001823 7 35 0 3.243752 0.790076 0.000017 8 35 0 -3.242393 -0.791866 0.000097 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6256582 0.2324319 0.1937614 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1673.5098901152 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= 174 RedAO= T EigKep= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\gmg216\Desktop\second_year_lab\AlCl4Br2optimisationisomerbgmg216.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000051 0.000060 -0.000075 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=118699583. 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) = -7469.53758810 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0053 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 0.000108621 -0.000349196 -0.000087407 2 13 0.000031662 0.000087312 -0.000220552 3 17 -0.000308450 0.000144254 -0.000010680 4 17 0.000076301 0.000095698 0.000058128 5 17 0.000051843 0.000004776 0.000027438 6 17 0.000042506 0.000007831 0.000075182 7 35 0.000054657 0.000028351 0.000044667 8 35 -0.000057139 -0.000019026 0.000113225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349196 RMS 0.000123539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330035 RMS 0.000077070 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= -4.62D-06 DEPred=-1.24D-06 R= 3.73D+00 TightC=F SS= 1.41D+00 RLast= 9.11D-03 DXNew= 1.4270D+00 2.7342D-02 Trust test= 3.73D+00 RLast= 9.11D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.02345 0.04007 0.08557 0.10591 0.12456 Eigenvalues --- 0.14141 0.14234 0.15140 0.15497 0.17385 Eigenvalues --- 0.17837 0.18836 0.22042 0.22630 0.23936 Eigenvalues --- 0.27372 0.38064 0.55111 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.87954538D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.73747 -3.54412 3.11972 -2.14428 0.83121 Iteration 1 RMS(Cart)= 0.00118489 RMS(Int)= 0.00000934 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000930 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34770 -0.00033 -0.00340 -0.00055 -0.00396 4.34375 R2 4.33771 0.00011 0.00332 0.00009 0.00341 4.34112 R3 3.96253 -0.00004 -0.00118 0.00009 -0.00109 3.96143 R4 4.21150 0.00001 0.00055 -0.00036 0.00019 4.21170 R5 4.33828 0.00008 0.00214 0.00004 0.00218 4.34046 R6 4.34391 -0.00004 -0.00096 -0.00028 -0.00124 4.34268 R7 3.96170 0.00009 0.00095 -0.00014 0.00082 3.96252 R8 4.21260 -0.00013 -0.00071 0.00002 -0.00069 4.21191 A1 1.58288 0.00006 0.00060 -0.00011 0.00047 1.58336 A2 1.90113 -0.00002 0.00040 0.00012 0.00055 1.90167 A3 1.92587 -0.00004 -0.00063 0.00026 -0.00037 1.92551 A4 1.90252 -0.00002 -0.00033 -0.00015 -0.00049 1.90202 A5 1.92896 -0.00011 -0.00166 -0.00030 -0.00196 1.92700 A6 2.14102 0.00011 0.00137 0.00012 0.00149 2.14251 A7 1.58363 0.00000 0.00027 -0.00016 0.00012 1.58376 A8 1.90259 -0.00001 -0.00027 -0.00020 -0.00047 1.90211 A9 1.92715 0.00000 0.00003 -0.00024 -0.00020 1.92695 A10 1.90129 -0.00001 0.00025 0.00004 0.00028 1.90158 A11 1.92462 0.00005 0.00092 0.00025 0.00118 1.92580 A12 2.14277 -0.00002 -0.00088 0.00020 -0.00067 2.14210 A13 1.55784 0.00001 -0.00002 0.00017 0.00015 1.55799 A14 1.55883 -0.00006 -0.00085 0.00010 -0.00075 1.55808 D1 0.00030 -0.00002 -0.00054 -0.00001 -0.00053 -0.00023 D2 1.92701 -0.00002 -0.00064 -0.00019 -0.00080 1.92621 D3 -1.95855 0.00008 0.00113 0.00032 0.00146 -1.95710 D4 -0.00029 0.00002 0.00053 0.00001 0.00053 0.00023 D5 -1.92573 0.00002 -0.00012 -0.00006 -0.00016 -1.92589 D6 1.95573 -0.00002 -0.00020 0.00019 0.00000 1.95573 D7 -0.00029 0.00002 0.00052 0.00001 0.00053 0.00023 D8 1.92560 0.00000 0.00084 -0.00004 0.00081 1.92641 D9 -1.95498 -0.00003 -0.00060 -0.00016 -0.00076 -1.95574 D10 0.00030 -0.00002 -0.00052 -0.00001 -0.00053 -0.00023 D11 -1.92680 -0.00001 -0.00038 0.00027 -0.00011 -1.92691 D12 1.95729 -0.00001 -0.00022 -0.00028 -0.00050 1.95679 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.003508 0.001800 NO RMS Displacement 0.001185 0.001200 YES Predicted change in Energy=-5.448879D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.197364 0.063891 -0.044755 2 13 0 0.012586 0.375465 0.107386 3 17 0 -1.434941 -1.407435 0.067853 4 17 0 -1.749201 1.846711 -0.004653 5 17 0 -4.069968 -0.062954 -1.946582 6 17 0 0.886217 0.502721 2.009348 7 35 0 -4.389857 -0.011222 1.836620 8 35 0 1.205142 0.450122 -1.774101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.228623 0.000000 3 Cl 2.298612 2.296875 0.000000 4 Cl 2.297223 2.298045 3.270089 0.000000 5 Cl 2.096300 4.591104 3.578958 3.578249 0.000000 6 Cl 4.592117 2.096875 3.578529 3.578818 6.366564 7 Br 2.228733 4.745660 3.716110 3.716890 3.797055 8 Br 4.745722 2.228846 3.716633 3.716120 5.302809 6 7 8 6 Cl 0.000000 7 Br 5.303860 0.000000 8 Br 3.797231 6.674891 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 1.499553 -0.598270 0.000865 2 13 0 -1.499245 0.598064 -0.000702 3 17 0 0.000154 0.001091 -1.635039 4 17 0 -0.000253 -0.000558 1.635050 5 17 0 1.711246 -2.683854 -0.000360 6 17 0 -1.711896 2.684128 0.000830 7 35 0 3.242501 0.790752 -0.000079 8 35 0 -3.242252 -0.791067 -0.000215 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6255260 0.2325282 0.1938251 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1673.6323250365 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= 174 RedAO= T EigKep= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\gmg216\Desktop\second_year_lab\AlCl4Br2optimisationisomerbgmg216.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000143 0.000031 0.000035 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=118699583. 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) = -7469.53758972 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0053 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 0.000141746 -0.000072677 0.000132510 2 13 0.000022875 0.000062954 0.000008430 3 17 -0.000088646 0.000084677 -0.000022077 4 17 0.000014180 -0.000067128 0.000014916 5 17 -0.000047679 -0.000005359 -0.000113879 6 17 -0.000025672 -0.000006923 -0.000035262 7 35 0.000011623 0.000018951 0.000001550 8 35 -0.000028427 -0.000014496 0.000013812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141746 RMS 0.000060160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125862 RMS 0.000035617 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= -1.62D-06 DEPred=-5.45D-07 R= 2.97D+00 TightC=F SS= 1.41D+00 RLast= 7.15D-03 DXNew= 1.4270D+00 2.1448D-02 Trust test= 2.97D+00 RLast= 7.15D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.02337 0.03527 0.07348 0.09097 0.12333 Eigenvalues --- 0.14102 0.14323 0.15055 0.15760 0.17254 Eigenvalues --- 0.17725 0.18230 0.21602 0.22486 0.23027 Eigenvalues --- 0.24180 0.37898 0.57119 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.46076193D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45491 -0.75672 0.36602 -0.05917 -0.00505 Iteration 1 RMS(Cart)= 0.00037562 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34375 -0.00012 -0.00096 -0.00025 -0.00121 4.34253 R2 4.34112 -0.00003 0.00025 0.00011 0.00035 4.34148 R3 3.96143 0.00013 -0.00009 0.00019 0.00010 3.96153 R4 4.21170 -0.00001 0.00034 -0.00033 0.00001 4.21171 R5 4.34046 0.00000 0.00018 0.00015 0.00033 4.34080 R6 4.34268 -0.00006 -0.00041 -0.00035 -0.00075 4.34192 R7 3.96252 -0.00004 0.00006 -0.00009 -0.00002 3.96249 R8 4.21191 -0.00003 -0.00036 0.00010 -0.00026 4.21164 A1 1.58336 0.00000 0.00002 -0.00002 0.00000 1.58336 A2 1.90167 0.00000 0.00003 0.00002 0.00006 1.90173 A3 1.92551 0.00002 0.00003 0.00016 0.00019 1.92569 A4 1.90202 -0.00001 -0.00006 -0.00008 -0.00015 1.90188 A5 1.92700 -0.00003 -0.00047 -0.00013 -0.00060 1.92640 A6 2.14251 0.00002 0.00035 0.00003 0.00038 2.14289 A7 1.58376 -0.00002 -0.00009 -0.00001 -0.00010 1.58366 A8 1.90211 -0.00001 -0.00010 -0.00010 -0.00019 1.90192 A9 1.92695 -0.00002 -0.00010 -0.00020 -0.00029 1.92666 A10 1.90158 0.00000 -0.00004 0.00007 0.00003 1.90161 A11 1.92580 0.00001 0.00029 0.00004 0.00033 1.92613 A12 2.14210 0.00003 0.00001 0.00014 0.00015 2.14225 A13 1.55799 0.00001 0.00010 0.00000 0.00010 1.55809 A14 1.55808 0.00001 -0.00004 0.00003 -0.00001 1.55807 D1 -0.00023 0.00000 -0.00011 0.00004 -0.00007 -0.00030 D2 1.92621 -0.00001 -0.00016 -0.00005 -0.00021 1.92600 D3 -1.95710 0.00003 0.00039 0.00016 0.00055 -1.95655 D4 0.00023 0.00000 0.00011 -0.00004 0.00007 0.00030 D5 -1.92589 0.00000 0.00007 -0.00005 0.00003 -1.92586 D6 1.95573 0.00002 0.00007 0.00010 0.00017 1.95590 D7 0.00023 0.00000 0.00011 -0.00004 0.00007 0.00030 D8 1.92641 -0.00001 0.00002 0.00002 0.00004 1.92645 D9 -1.95574 0.00000 -0.00015 -0.00005 -0.00020 -1.95594 D10 -0.00023 0.00000 -0.00011 0.00004 -0.00007 -0.00030 D11 -1.92691 0.00002 0.00004 0.00014 0.00017 -1.92674 D12 1.95679 -0.00003 -0.00020 -0.00017 -0.00037 1.95642 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000964 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-8.647576D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2986 -DE/DX = -0.0001 ! ! R2 R(1,4) 2.2972 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0963 -DE/DX = 0.0001 ! ! R4 R(1,7) 2.2287 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2969 -DE/DX = 0.0 ! ! R6 R(2,4) 2.298 -DE/DX = -0.0001 ! ! R7 R(2,6) 2.0969 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2288 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.7196 -DE/DX = 0.0 ! ! A2 A(3,1,5) 108.9579 -DE/DX = 0.0 ! ! A3 A(3,1,7) 110.3233 -DE/DX = 0.0 ! ! A4 A(4,1,5) 108.978 -DE/DX = 0.0 ! ! A5 A(4,1,7) 110.4088 -DE/DX = 0.0 ! ! A6 A(5,1,7) 122.7568 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.7427 -DE/DX = 0.0 ! ! A8 A(3,2,6) 108.9831 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.4061 -DE/DX = 0.0 ! ! A10 A(4,2,6) 108.9522 -DE/DX = 0.0 ! ! A11 A(4,2,8) 110.3404 -DE/DX = 0.0 ! ! A12 A(6,2,8) 122.7333 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.2661 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.2715 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -0.0134 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 110.3638 -DE/DX = 0.0 ! ! D3 D(7,1,3,2) -112.1333 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0134 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) -110.3452 -DE/DX = 0.0 ! ! D6 D(7,1,4,2) 112.0551 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0134 -DE/DX = 0.0 ! ! D8 D(6,2,3,1) 110.3752 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -112.0558 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -0.0134 -DE/DX = 0.0 ! ! D11 D(6,2,4,1) -110.4037 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) 112.1159 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.197364 0.063891 -0.044755 2 13 0 0.012586 0.375465 0.107386 3 17 0 -1.434941 -1.407435 0.067853 4 17 0 -1.749201 1.846711 -0.004653 5 17 0 -4.069968 -0.062954 -1.946582 6 17 0 0.886217 0.502721 2.009348 7 35 0 -4.389857 -0.011222 1.836620 8 35 0 1.205142 0.450122 -1.774101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.228623 0.000000 3 Cl 2.298612 2.296875 0.000000 4 Cl 2.297223 2.298045 3.270089 0.000000 5 Cl 2.096300 4.591104 3.578958 3.578249 0.000000 6 Cl 4.592117 2.096875 3.578529 3.578818 6.366564 7 Br 2.228733 4.745660 3.716110 3.716890 3.797055 8 Br 4.745722 2.228846 3.716633 3.716120 5.302809 6 7 8 6 Cl 0.000000 7 Br 5.303860 0.000000 8 Br 3.797231 6.674891 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 1.499553 -0.598270 0.000865 2 13 0 -1.499245 0.598064 -0.000702 3 17 0 0.000154 0.001091 -1.635039 4 17 0 -0.000253 -0.000558 1.635050 5 17 0 1.711246 -2.683854 -0.000360 6 17 0 -1.711896 2.684128 0.000830 7 35 0 3.242501 0.790752 -0.000079 8 35 0 -3.242252 -0.791067 -0.000215 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6255260 0.2325282 0.1938251 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.92850-482.92839-101.60398-101.60397-101.55039 Alpha occ. eigenvalues -- -101.55029 -61.89140 -61.89045 -56.40783 -56.40777 Alpha occ. eigenvalues -- -56.40604 -56.40596 -56.40594 -56.40590 -56.16935 Alpha occ. eigenvalues -- -56.16932 -9.52436 -9.52433 -9.46901 -9.46890 Alpha occ. eigenvalues -- -8.60039 -8.60009 -7.28310 -7.28306 -7.28236 Alpha occ. eigenvalues -- -7.28234 -7.27885 -7.27882 -7.22939 -7.22928 Alpha occ. eigenvalues -- -7.22476 -7.22465 -7.22457 -7.22446 -6.54928 Alpha occ. eigenvalues -- -6.54922 -6.54265 -6.54260 -6.54241 -6.54235 Alpha occ. eigenvalues -- -4.24707 -4.24703 -2.80161 -2.80157 -2.80082 Alpha occ. eigenvalues -- -2.80077 -2.79894 -2.79889 -2.66576 -2.66570 Alpha occ. eigenvalues -- -2.66378 -2.66373 -2.66359 -2.66353 -2.65830 Alpha occ. eigenvalues -- -2.65830 -2.65825 -2.65824 -0.90338 -0.88083 Alpha occ. eigenvalues -- -0.83156 -0.82969 -0.78311 -0.78211 -0.50471 Alpha occ. eigenvalues -- -0.50281 -0.45690 -0.42795 -0.42518 -0.40689 Alpha occ. eigenvalues -- -0.40373 -0.39504 -0.38834 -0.36981 -0.35124 Alpha occ. eigenvalues -- -0.34812 -0.34453 -0.34237 -0.32551 -0.31976 Alpha occ. eigenvalues -- -0.31970 -0.31760 Alpha virt. eigenvalues -- -0.05289 -0.03706 -0.02563 0.01778 0.02223 Alpha virt. eigenvalues -- 0.03207 0.03651 0.05698 0.08160 0.11842 Alpha virt. eigenvalues -- 0.12707 0.14900 0.15204 0.16799 0.17978 Alpha virt. eigenvalues -- 0.19321 0.26133 0.29494 0.29695 0.31337 Alpha virt. eigenvalues -- 0.31442 0.33150 0.33776 0.37021 0.37255 Alpha virt. eigenvalues -- 0.38294 0.39164 0.41089 0.42619 0.43975 Alpha virt. eigenvalues -- 0.44058 0.44178 0.44410 0.45645 0.46712 Alpha virt. eigenvalues -- 0.48426 0.50100 0.51967 0.52967 0.53443 Alpha virt. eigenvalues -- 0.53999 0.54811 0.54844 0.55712 0.57166 Alpha virt. eigenvalues -- 0.57750 0.58172 0.61003 0.61852 0.64347 Alpha virt. eigenvalues -- 0.64737 0.64994 0.65798 0.66288 0.67653 Alpha virt. eigenvalues -- 0.70550 0.71282 0.75544 0.80407 0.82439 Alpha virt. eigenvalues -- 0.85007 0.85295 0.85748 0.86490 0.86714 Alpha virt. eigenvalues -- 0.89137 0.91481 0.91717 0.95298 0.96077 Alpha virt. eigenvalues -- 0.96509 0.97378 1.00316 1.02797 1.09671 Alpha virt. eigenvalues -- 1.09735 1.10327 1.15204 1.25956 1.26511 Alpha virt. eigenvalues -- 1.67591 1.72988 2.04450 2.05007 4.20694 Alpha virt. eigenvalues -- 4.24360 4.26278 4.28553 8.73597 8.79112 Alpha virt. eigenvalues -- 75.73816 76.80070 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.273416 -0.033198 0.196802 0.197386 0.414248 -0.003733 2 Al -0.033198 11.273425 0.197471 0.196929 -0.003730 0.414081 3 Cl 0.196802 0.197471 16.891397 -0.048676 -0.019304 -0.019333 4 Cl 0.197386 0.196929 -0.048676 16.891262 -0.019341 -0.019313 5 Cl 0.414248 -0.003730 -0.019304 -0.019341 16.840654 -0.000004 6 Cl -0.003733 0.414081 -0.019333 -0.019313 -0.000004 16.841282 7 Br 0.465836 -0.003954 -0.019485 -0.019456 -0.017485 -0.000013 8 Br -0.003957 0.465795 -0.019468 -0.019483 -0.000013 -0.017490 7 8 1 Al 0.465836 -0.003957 2 Al -0.003954 0.465795 3 Cl -0.019485 -0.019468 4 Cl -0.019456 -0.019483 5 Cl -0.017485 -0.000013 6 Cl -0.000013 -0.017490 7 Br 34.733079 -0.000002 8 Br -0.000002 34.733261 Mulliken charges: 1 1 Al 0.493198 2 Al 0.493181 3 Cl -0.159406 4 Cl -0.159308 5 Cl -0.195025 6 Cl -0.195477 7 Br -0.138520 8 Br -0.138642 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493198 2 Al 0.493181 3 Cl -0.159406 4 Cl -0.159308 5 Cl -0.195025 6 Cl -0.195477 7 Br -0.138520 8 Br -0.138642 Electronic spatial extent (au): = 4838.1199 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0057 Y= -0.0040 Z= 0.0006 Tot= 0.0070 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.4863 YY= -120.0974 ZZ= -108.9172 XY= 3.2158 XZ= 0.0068 YZ= -0.0062 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3193 YY= -4.9304 ZZ= 6.2498 XY= 3.2158 XZ= 0.0068 YZ= -0.0062 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0500 YYY= -0.0505 ZZZ= -0.0046 XYY= 0.0319 XXY= -0.0168 XXZ= -0.0033 XZZ= 0.0082 YZZ= -0.0061 YYZ= -0.0050 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3207.2665 YYYY= -1451.6213 ZZZZ= -524.1020 XXXY= 186.2273 XXXZ= -0.0098 YYYX= 177.3189 YYYZ= 0.0140 ZZZX= 0.0033 ZZZY= -0.0118 XXYY= -780.2062 XXZZ= -614.2023 YYZZ= -328.4222 XXYZ= -0.0367 YYXZ= 0.0022 ZZXY= 39.4708 N-N= 1.673632325036D+03 E-N=-2.114340822366D+04 KE= 7.430279490951D+03 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RB3LYP|6-31G(d,p)|Al2Br2Cl4|GMG216 |06-May-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity||isomerBoptim isationgmg216||0,1|Al,-3.1973644675,0.0638906575,-0.0447545069|Al,0.01 25858051,0.3754653363,0.1073856798|Cl,-1.4349414434,-1.4074353268,0.06 78533028|Cl,-1.7492010555,1.8467110386,-0.0046531501|Cl,-4.0699677481, -0.0629541951,-1.9465819101|Cl,0.8862166115,0.5027206153,2.0093478512| Br,-4.3898573359,-0.0112223556,1.8366204433|Br,1.2051421138,0.45012247 96,-1.7741009501||Version=EM64W-G09RevD.01|State=1-A|HF=-7469.5375897| RMSD=4.445e-009|RMSF=6.016e-005|Dipole=-0.0026288,-0.0000457,-0.000773 4|Quadrupole=-2.6613667,4.5627642,-1.9013976,-0.7700394,-2.6825936,-0. 4041721|PG=C01 [X(Al2Br2Cl4)]||@ TIME GOES, YOU SAY? AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Job cpu time: 0 days 0 hours 2 minutes 34.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun May 06 12:21:38 2018.