Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80282/Gau-1377.inp" -scrdir="/home/scan-user-1/run/80282/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1378. 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: ES64L-G09RevD.01 24-Apr-2013 15-Oct-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5424800.cx1b/rwf ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------- AlCl2Br Isomer 3 Optimisation 3-21G ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -2.46825 -0.60686 -1.69261 Al -4.44324 1.10798 0.63634 Br -3.27469 1.03196 -1.22611 Br -3.42883 -0.99755 0.19932 Cl -3.69656 2.16391 2.46529 Cl -0.24839 -0.31354 -1.754 Cl -3.17172 -1.39817 -3.66659 Cl -6.68324 1.10801 0.63634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.8851 estimate D2E/DX2 ! ! R2 R(1,4) 2.1575 estimate D2E/DX2 ! ! R3 R(1,6) 2.24 estimate D2E/DX2 ! ! R4 R(1,7) 2.24 estimate D2E/DX2 ! ! R5 R(2,3) 2.2 estimate D2E/DX2 ! ! R6 R(2,4) 2.3777 estimate D2E/DX2 ! ! R7 R(2,5) 2.24 estimate D2E/DX2 ! ! R8 R(2,8) 2.24 estimate D2E/DX2 ! ! A1 A(3,1,4) 75.5199 estimate D2E/DX2 ! ! A2 A(3,1,6) 108.4746 estimate D2E/DX2 ! ! A3 A(3,1,7) 113.0063 estimate D2E/DX2 ! ! A4 A(4,1,6) 119.2733 estimate D2E/DX2 ! ! A5 A(4,1,7) 124.6787 estimate D2E/DX2 ! ! A6 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(3,2,4) 65.6184 estimate D2E/DX2 ! ! A8 A(3,2,5) 122.0359 estimate D2E/DX2 ! ! A9 A(3,2,8) 122.0839 estimate D2E/DX2 ! ! A10 A(4,2,5) 115.17 estimate D2E/DX2 ! ! A11 A(4,2,8) 115.2553 estimate D2E/DX2 ! ! A12 A(5,2,8) 109.4712 estimate D2E/DX2 ! ! A13 A(1,3,2) 117.8239 estimate D2E/DX2 ! ! A14 A(1,4,2) 100.9979 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -1.7614 estimate D2E/DX2 ! ! D2 D(6,1,3,2) -118.2601 estimate D2E/DX2 ! ! D3 D(7,1,3,2) 120.1608 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 1.4682 estimate D2E/DX2 ! ! D5 D(6,1,4,2) 104.7907 estimate D2E/DX2 ! ! D6 D(7,1,4,2) -106.7222 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 1.699 estimate D2E/DX2 ! ! D8 D(5,2,3,1) 107.1983 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -103.8898 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -1.3374 estimate D2E/DX2 ! ! D11 D(5,2,4,1) -116.8369 estimate D2E/DX2 ! ! D12 D(8,2,4,1) 114.1932 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 -2.468252 -0.606864 -1.692613 2 13 0 -4.443242 1.107978 0.636336 3 35 0 -3.274690 1.031965 -1.226110 4 35 0 -3.428833 -0.997554 0.199317 5 17 0 -3.696562 2.163914 2.465289 6 17 0 -0.248389 -0.313536 -1.754003 7 17 0 -3.171721 -1.398168 -3.666586 8 17 0 -6.683242 1.108005 0.636336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.502181 0.000000 3 Br 1.885133 2.200000 0.000000 4 Br 2.157487 2.377662 2.484864 0.000000 5 Cl 5.145299 2.240000 3.884033 3.898871 0.000000 6 Cl 2.240000 5.033012 3.353735 3.794544 5.985824 7 Cl 2.240000 5.139326 3.445587 3.895099 7.110821 8 Cl 5.111841 2.240000 3.884935 3.900710 3.657905 6 7 8 6 Cl 0.000000 7 Cl 3.657905 0.000000 8 Cl 7.010124 6.093178 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 -1.689315 0.022807 0.130386 2 13 0 1.798417 0.015843 -0.187335 3 35 0 -0.223364 -0.003177 -1.054536 4 35 0 0.042925 -0.013220 1.415998 5 17 0 3.111744 -1.798740 -0.195045 6 17 0 -2.873733 -1.855439 -0.164475 7 17 0 -3.021411 1.799483 -0.163796 8 17 0 3.071463 1.858900 -0.177322 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7025732 0.2978865 0.2642525 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1887.1315593482 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.15D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7437.92691929 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 1.9989 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -479.64446-479.62658-100.85479-100.85457-100.83458 Alpha occ. eigenvalues -- -100.82987 -62.20787 -62.18480 -55.82425 -55.81004 Alpha occ. eigenvalues -- -55.80710 -55.80700 -55.80039 -55.78744 -55.78495 Alpha occ. eigenvalues -- -55.78456 -9.42058 -9.42030 -9.40052 -9.39596 Alpha occ. eigenvalues -- -8.73934 -8.71008 -7.19091 -7.19068 -7.18330 Alpha occ. eigenvalues -- -7.18299 -7.18297 -7.18279 -7.17048 -7.16583 Alpha occ. eigenvalues -- -7.16322 -7.16304 -7.15866 -7.15849 -6.53246 Alpha occ. eigenvalues -- -6.52103 -6.51759 -6.50044 -6.49338 -6.48911 Alpha occ. eigenvalues -- -4.28664 -4.27885 -2.83710 -2.83508 -2.83356 Alpha occ. eigenvalues -- -2.83164 -2.82530 -2.82222 -2.62592 -2.62295 Alpha occ. eigenvalues -- -2.61885 -2.61104 -2.61027 -2.59322 -2.59248 Alpha occ. eigenvalues -- -2.58828 -2.58323 -2.58274 -1.02017 -0.87303 Alpha occ. eigenvalues -- -0.85350 -0.84235 -0.83311 -0.82251 -0.62475 Alpha occ. eigenvalues -- -0.52046 -0.49175 -0.49090 -0.45641 -0.42286 Alpha occ. eigenvalues -- -0.41024 -0.38855 -0.37851 -0.37026 -0.36792 Alpha occ. eigenvalues -- -0.35506 -0.34900 -0.34869 -0.34654 -0.33464 Alpha occ. eigenvalues -- -0.32941 -0.32480 Alpha virt. eigenvalues -- -0.13219 -0.08955 -0.04238 -0.03653 -0.00032 Alpha virt. eigenvalues -- 0.03104 0.04480 0.05875 0.10819 0.13380 Alpha virt. eigenvalues -- 0.14545 0.15237 0.17203 0.18084 0.18797 Alpha virt. eigenvalues -- 0.19942 0.50000 0.51070 0.52548 0.53576 Alpha virt. eigenvalues -- 0.54228 0.55551 0.56033 0.58530 0.61680 Alpha virt. eigenvalues -- 0.62436 0.63061 0.64197 0.64594 0.66079 Alpha virt. eigenvalues -- 0.68186 0.69958 0.72635 0.74530 0.77133 Alpha virt. eigenvalues -- 0.80004 0.81866 0.84593 0.91666 0.92657 Alpha virt. eigenvalues -- 24.58698 25.64975 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.597091 -0.049910 0.005558 0.100443 -0.004459 0.291911 2 Al -0.049910 11.357067 0.079196 0.106520 0.284694 -0.004390 3 Br 0.005558 0.079196 35.655271 -0.491055 -0.012698 -0.044524 4 Br 0.100443 0.106520 -0.491055 35.579086 -0.012220 -0.017226 5 Cl -0.004459 0.284694 -0.012698 -0.012220 17.096599 0.000008 6 Cl 0.291911 -0.004390 -0.044524 -0.017226 0.000008 17.146786 7 Cl 0.287859 -0.004360 -0.035833 -0.012877 0.000000 -0.025729 8 Cl -0.004584 0.283206 -0.012888 -0.012338 -0.025845 -0.000001 7 8 1 Al 0.287859 -0.004584 2 Al -0.004360 0.283206 3 Br -0.035833 -0.012888 4 Br -0.012877 -0.012338 5 Cl 0.000000 -0.025845 6 Cl -0.025729 -0.000001 7 Cl 17.131088 0.000006 8 Cl 0.000006 17.100084 Mulliken charges: 1 1 Al 0.776091 2 Al 0.947978 3 Br -0.143027 4 Br -0.240333 5 Cl -0.326080 6 Cl -0.346834 7 Cl -0.340153 8 Cl -0.327641 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.776091 2 Al 0.947978 3 Br -0.143027 4 Br -0.240333 5 Cl -0.326080 6 Cl -0.346834 7 Cl -0.340153 8 Cl -0.327641 Electronic spatial extent (au): = 3999.7271 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5229 Y= 0.2462 Z= 0.2493 Tot= 1.5626 Quadrupole moment (field-independent basis, Debye-Ang): XX= -139.5103 YY= -128.0090 ZZ= -113.3875 XY= -0.5265 XZ= -2.5562 YZ= -0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.5413 YY= -1.0401 ZZ= 13.5814 XY= -0.5265 XZ= -2.5562 YZ= -0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8016 YYY= -0.2219 ZZZ= 5.9547 XYY= 2.3549 XXY= -0.3860 XXZ= 10.9418 XZZ= -0.1350 YZZ= -0.0649 YYZ= 4.7189 XYZ= -0.1019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3797.9259 YYYY= -1230.3016 ZZZZ= -506.3660 XXXY= 0.2676 XXXZ= 10.6330 YYYX= -4.0008 YYYZ= -0.1494 ZZZX= 3.0106 ZZZY= -0.3530 XXYY= -893.4885 XXZZ= -643.7402 YYZZ= -284.4330 XXYZ= -0.5135 YYXZ= 7.6495 ZZXY= -0.2282 N-N= 1.887131559348D+03 E-N=-2.155096204772D+04 KE= 7.445748733191D+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 0.162069191 -0.218613724 -0.150103848 2 13 -0.055908934 0.024969007 0.076336718 3 35 -0.079312161 0.411441277 -0.098063918 4 35 -0.035008607 -0.200729097 0.174658000 5 17 -0.000884593 -0.009153369 -0.018809985 6 17 -0.012575259 -0.007068393 0.004256946 7 17 0.001900383 0.000920742 0.017714801 8 17 0.019719980 -0.001766443 -0.005988714 ------------------------------------------------------------------- Cartesian Forces: Max 0.411441277 RMS 0.123286744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.319032293 RMS 0.085320110 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 --- 0.03700 0.09140 0.09294 0.09969 0.12078 Eigenvalues --- 0.12528 0.14164 0.15293 0.15864 0.17088 Eigenvalues --- 0.17088 0.17088 0.17088 0.18348 0.19814 Eigenvalues --- 0.20230 0.24999 0.32385 RFO step: Lambda=-3.89000296D-01 EMin= 3.70031919D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.05615927 RMS(Int)= 0.00201871 Iteration 2 RMS(Cart)= 0.00316000 RMS(Int)= 0.00065584 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00065583 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56239 0.31903 0.00000 0.17554 0.17596 3.73834 R2 4.07706 0.15722 0.00000 0.11241 0.11162 4.18868 R3 4.23299 -0.01351 0.00000 -0.00941 -0.00941 4.22357 R4 4.23299 -0.01653 0.00000 -0.01152 -0.01152 4.22147 R5 4.15740 0.08623 0.00000 0.06582 0.06665 4.22405 R6 4.49313 0.09337 0.00000 0.07228 0.07190 4.56503 R7 4.23299 -0.01997 0.00000 -0.01391 -0.01391 4.21907 R8 4.23299 -0.01972 0.00000 -0.01374 -0.01374 4.21924 A1 1.31807 0.12777 0.00000 0.08380 0.08320 1.40127 A2 1.89324 -0.02272 0.00000 -0.01072 -0.01038 1.88286 A3 1.97233 -0.03418 0.00000 -0.01807 -0.01765 1.95468 A4 2.08171 -0.01941 0.00000 -0.01309 -0.01373 2.06799 A5 2.17605 -0.03054 0.00000 -0.01975 -0.02015 2.15590 A6 1.91063 0.01055 0.00000 0.00296 0.00225 1.91288 A7 1.14526 0.15583 0.00000 0.09585 0.09695 1.24221 A8 2.12993 -0.02890 0.00000 -0.01648 -0.01695 2.11298 A9 2.13077 -0.02779 0.00000 -0.01602 -0.01657 2.11420 A10 2.01010 -0.03923 0.00000 -0.02085 -0.02110 1.98900 A11 2.01158 -0.04159 0.00000 -0.02197 -0.02220 1.98939 A12 1.91063 0.01804 0.00000 0.00598 0.00520 1.91583 A13 2.05641 -0.19593 0.00000 -0.11724 -0.11553 1.94089 A14 1.76275 -0.08768 0.00000 -0.06241 -0.06462 1.69813 D1 -0.03074 0.00199 0.00000 0.00117 0.00113 -0.02961 D2 -2.06403 -0.01143 0.00000 -0.00675 -0.00676 -2.07079 D3 2.09720 0.01351 0.00000 0.00885 0.00869 2.10589 D4 0.02563 0.00055 0.00000 0.00029 0.00012 0.02575 D5 1.82894 0.04271 0.00000 0.03280 0.03219 1.86113 D6 -1.86265 -0.04143 0.00000 -0.03251 -0.03186 -1.89451 D7 0.02965 -0.00251 0.00000 -0.00143 -0.00136 0.02829 D8 1.87096 0.03995 0.00000 0.02829 0.02813 1.89909 D9 -1.81322 -0.04184 0.00000 -0.02970 -0.02954 -1.84276 D10 -0.02334 -0.00123 0.00000 -0.00054 -0.00039 -0.02373 D11 -2.03919 -0.02666 0.00000 -0.01674 -0.01658 -2.05577 D12 1.99305 0.02634 0.00000 0.01664 0.01655 2.00960 Item Value Threshold Converged? Maximum Force 0.319032 0.000450 NO RMS Force 0.085320 0.000300 NO Maximum Displacement 0.251460 0.001800 NO RMS Displacement 0.057194 0.001200 NO Predicted change in Energy=-1.404671D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.472303 -0.594461 -1.689698 2 13 0 -4.436201 1.104130 0.626891 3 35 0 -3.281429 1.165032 -1.286021 4 35 0 -3.435654 -1.062261 0.250977 5 17 0 -3.689518 2.142508 2.456892 6 17 0 -0.253225 -0.333324 -1.742746 7 17 0 -3.177755 -1.410757 -3.645797 8 17 0 -6.668845 1.084871 0.627469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.479755 0.000000 3 Br 1.978246 2.235272 0.000000 4 Br 2.216551 2.415710 2.710531 0.000000 5 Cl 5.115352 2.232637 3.889909 3.898853 0.000000 6 Cl 2.235019 5.017842 3.409353 3.825458 5.964462 7 Cl 2.233904 5.115096 3.494850 3.920817 7.080283 8 Cl 5.079408 2.232727 3.891331 3.899416 3.652639 6 7 8 6 Cl 0.000000 7 Cl 3.651759 0.000000 8 Cl 6.984939 6.056127 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 -1.682948 0.022410 0.130768 2 13 0 1.782427 0.015378 -0.185173 3 35 0 -0.212821 -0.003925 -1.192670 4 35 0 0.056200 -0.015728 1.504452 5 17 0 3.088321 -1.795503 -0.180690 6 17 0 -2.875692 -1.849497 -0.131222 7 17 0 -3.011015 1.799752 -0.129263 8 17 0 3.044769 1.856813 -0.159126 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6635013 0.2929140 0.2665348 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1850.6257083253 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. GSVD: received Info= 1 from GESDD. NBasis= 124 RedAO= T EigKep= 4.21D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000340 -0.000542 0.000263 Ang= -0.08 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.04854092 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 1.9991 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 0.113547757 -0.153321027 -0.102978555 2 13 -0.046251485 0.015488964 0.066208799 3 35 -0.050977986 0.269975489 -0.066493768 4 35 -0.022721943 -0.118322315 0.105662444 5 17 -0.000435949 -0.007710078 -0.016823818 6 17 -0.011597831 -0.005853616 0.004295457 7 17 0.001095930 0.001082644 0.015915834 8 17 0.017341507 -0.001340061 -0.005786394 ------------------------------------------------------------------- Cartesian Forces: Max 0.269975489 RMS 0.081771345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.218800076 RMS 0.054204323 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= -1.22D-01 DEPred=-1.40D-01 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.2180D-01 Trust test= 8.66D-01 RLast= 3.07D-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)= 0.10339221 RMS(Int)= 0.02534435 Iteration 2 RMS(Cart)= 0.02294318 RMS(Int)= 0.00358310 Iteration 3 RMS(Cart)= 0.00027563 RMS(Int)= 0.00357158 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00357158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.73834 0.21880 0.35191 0.00000 0.35311 4.09145 R2 4.18868 0.09793 0.22323 0.00000 0.21937 4.40804 R3 4.22357 -0.01230 -0.01882 0.00000 -0.01882 4.20475 R4 4.22147 -0.01468 -0.02304 0.00000 -0.02304 4.19843 R5 4.22405 0.06893 0.13331 0.00000 0.13730 4.36135 R6 4.56503 0.05684 0.14380 0.00000 0.14269 4.70772 R7 4.21907 -0.01752 -0.02783 0.00000 -0.02783 4.19124 R8 4.21924 -0.01733 -0.02749 0.00000 -0.02749 4.19176 A1 1.40127 0.06698 0.16640 0.00000 0.16238 1.56365 A2 1.88286 -0.00842 -0.02077 0.00000 -0.01894 1.86392 A3 1.95468 -0.01605 -0.03531 0.00000 -0.03295 1.92173 A4 2.06799 -0.01424 -0.02745 0.00000 -0.03089 2.03709 A5 2.15590 -0.02158 -0.04030 0.00000 -0.04238 2.11353 A6 1.91288 0.00898 0.00450 0.00000 0.00027 1.91315 A7 1.24221 0.09172 0.19390 0.00000 0.19988 1.44208 A8 2.11298 -0.02045 -0.03390 0.00000 -0.03682 2.07616 A9 2.11420 -0.02024 -0.03314 0.00000 -0.03640 2.07780 A10 1.98900 -0.02353 -0.04219 0.00000 -0.04373 1.94527 A11 1.98939 -0.02537 -0.04440 0.00000 -0.04581 1.94357 A12 1.91583 0.01480 0.01039 0.00000 0.00557 1.92140 A13 1.94089 -0.11248 -0.23106 0.00000 -0.22158 1.71930 A14 1.69813 -0.04619 -0.12923 0.00000 -0.14063 1.55750 D1 -0.02961 0.00161 0.00227 0.00000 0.00217 -0.02744 D2 -2.07079 -0.00206 -0.01353 0.00000 -0.01387 -2.08466 D3 2.10589 0.00222 0.01738 0.00000 0.01672 2.12261 D4 0.02575 -0.00033 0.00025 0.00000 -0.00061 0.02514 D5 1.86113 0.02507 0.06437 0.00000 0.06042 1.92155 D6 -1.89451 -0.02283 -0.06371 0.00000 -0.05957 -1.95408 D7 0.02829 -0.00179 -0.00272 0.00000 -0.00239 0.02590 D8 1.89909 0.02210 0.05626 0.00000 0.05509 1.95418 D9 -1.84276 -0.02360 -0.05908 0.00000 -0.05778 -1.90054 D10 -0.02373 -0.00023 -0.00078 0.00000 -0.00005 -0.02378 D11 -2.05577 -0.01135 -0.03316 0.00000 -0.03223 -2.08800 D12 2.00960 0.01142 0.03310 0.00000 0.03250 2.04209 Item Value Threshold Converged? Maximum Force 0.218800 0.000450 NO RMS Force 0.054204 0.000300 NO Maximum Displacement 0.498351 0.001800 NO RMS Displacement 0.119077 0.001200 NO Predicted change in Energy=-7.879575D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.492451 -0.563267 -1.668046 2 13 0 -4.408034 1.085294 0.591521 3 35 0 -3.298116 1.428747 -1.402631 4 35 0 -3.450061 -1.202743 0.360560 5 17 0 -3.665419 2.094825 2.421411 6 17 0 -0.277014 -0.360604 -1.708628 7 17 0 -3.198168 -1.422543 -3.591483 8 17 0 -6.625666 1.036030 0.595261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.390111 0.000000 3 Br 2.165101 2.307925 0.000000 4 Br 2.332636 2.491218 3.171225 0.000000 5 Cl 5.016470 2.217911 3.898957 3.894539 0.000000 6 Cl 2.225058 4.944354 3.524552 3.880589 5.879425 7 Cl 2.221711 5.024991 3.595959 3.966157 6.981768 8 Cl 4.976321 2.218181 3.901075 3.892512 3.635784 6 7 8 6 Cl 0.000000 7 Cl 3.634006 0.000000 8 Cl 6.896656 5.943159 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 -1.649935 0.020860 0.132286 2 13 0 1.725661 0.014836 -0.181030 3 35 0 -0.190703 0.000490 -1.467055 4 35 0 0.083801 -0.025345 1.692162 5 17 0 3.020575 -1.785726 -0.163601 6 17 0 -2.857982 -1.836058 -0.075945 7 17 0 -2.971501 1.796149 -0.062173 8 17 0 2.971092 1.849510 -0.124461 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5870510 0.2841851 0.2744750 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1791.1754793398 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.22D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002048 -0.001183 0.000409 Ang= -0.28 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.16948663 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 1.9992 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 0.055909856 -0.070728683 -0.049418718 2 13 -0.030772801 0.004120576 0.048085822 3 35 -0.019003922 0.109703592 -0.031220593 4 35 -0.009087003 -0.034420161 0.033436787 5 17 0.000941824 -0.005270576 -0.012874513 6 17 -0.009831942 -0.003545898 0.004873781 7 17 -0.000797322 0.001236106 0.012818063 8 17 0.012641310 -0.001094956 -0.005700628 ------------------------------------------------------------------- Cartesian Forces: Max 0.109703592 RMS 0.035526006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094649317 RMS 0.021192537 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.201 exceeds DXMaxT= 0.505 scaled by 0.840 Quartic linear search produced a step of 1.68015. Iteration 1 RMS(Cart)= 0.13713713 RMS(Int)= 0.08120803 Iteration 2 RMS(Cart)= 0.07863757 RMS(Int)= 0.03020760 Iteration 3 RMS(Cart)= 0.02547643 RMS(Int)= 0.00917952 Iteration 4 RMS(Cart)= 0.00040290 RMS(Int)= 0.00917407 Iteration 5 RMS(Cart)= 0.00000128 RMS(Int)= 0.00917407 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00917407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09145 0.09465 0.59327 0.00000 0.59177 4.68322 R2 4.40804 0.03433 0.36857 0.00000 0.35942 4.76746 R3 4.20475 -0.01020 -0.03163 0.00000 -0.03163 4.17312 R4 4.19843 -0.01132 -0.03871 0.00000 -0.03871 4.15971 R5 4.36135 0.03945 0.23068 0.00000 0.23986 4.60121 R6 4.70772 0.01764 0.23974 0.00000 0.24144 4.94916 R7 4.19124 -0.01270 -0.04676 0.00000 -0.04676 4.14449 R8 4.19176 -0.01262 -0.04618 0.00000 -0.04618 4.14557 A1 1.56365 0.01106 0.27282 0.00000 0.25817 1.82182 A2 1.86392 0.00346 -0.03182 0.00000 -0.02746 1.83646 A3 1.92173 -0.00013 -0.05536 0.00000 -0.04914 1.87259 A4 2.03709 -0.00833 -0.05190 0.00000 -0.05974 1.97735 A5 2.11353 -0.01185 -0.07120 0.00000 -0.07541 2.03811 A6 1.91315 0.00897 0.00046 0.00000 -0.01143 1.90172 A7 1.44208 0.02518 0.33582 0.00000 0.35206 1.79414 A8 2.07616 -0.01032 -0.06186 0.00000 -0.07159 2.00456 A9 2.07780 -0.01104 -0.06116 0.00000 -0.07124 2.00655 A10 1.94527 -0.00661 -0.07347 0.00000 -0.07921 1.86606 A11 1.94357 -0.00786 -0.07697 0.00000 -0.08224 1.86134 A12 1.92140 0.01197 0.00935 0.00000 -0.00555 1.91585 A13 1.71930 -0.03032 -0.37230 0.00000 -0.34995 1.36935 A14 1.55750 -0.00588 -0.23627 0.00000 -0.26012 1.29738 D1 -0.02744 0.00125 0.00365 0.00000 0.00392 -0.02352 D2 -2.08466 0.00579 -0.02330 0.00000 -0.02503 -2.10969 D3 2.12261 -0.00691 0.02809 0.00000 0.02742 2.15002 D4 0.02514 -0.00089 -0.00102 0.00000 -0.00289 0.02225 D5 1.92155 0.00751 0.10151 0.00000 0.08903 2.01058 D6 -1.95408 -0.00497 -0.10009 0.00000 -0.08726 -2.04134 D7 0.02590 -0.00116 -0.00401 0.00000 -0.00340 0.02250 D8 1.95418 0.00422 0.09255 0.00000 0.08813 2.04231 D9 -1.90054 -0.00511 -0.09708 0.00000 -0.09203 -1.99257 D10 -0.02378 0.00059 -0.00008 0.00000 0.00128 -0.02250 D11 -2.08800 0.00264 -0.05415 0.00000 -0.05165 -2.13965 D12 2.04209 -0.00236 0.05460 0.00000 0.05270 2.09480 Item Value Threshold Converged? Maximum Force 0.094649 0.000450 NO RMS Force 0.021193 0.000300 NO Maximum Displacement 0.818940 0.001800 NO RMS Displacement 0.219522 0.001200 NO Predicted change in Energy=-5.845649D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.561232 -0.491155 -1.586109 2 13 0 -4.318686 1.022217 0.481877 3 35 0 -3.338315 1.862112 -1.582575 4 35 0 -3.477915 -1.457013 0.556667 5 17 0 -3.595706 1.996687 2.308814 6 17 0 -0.356274 -0.373584 -1.618002 7 17 0 -3.255876 -1.406734 -3.463495 8 17 0 -6.510924 0.943208 0.500790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.107331 0.000000 3 Br 2.478252 2.434854 0.000000 4 Br 2.522832 2.618983 3.951257 0.000000 5 Cl 4.736024 2.193169 3.902214 3.874525 0.000000 6 Cl 2.208320 4.696644 3.727219 3.955710 5.615335 7 Cl 2.201225 4.753455 3.772268 4.026603 6.709569 8 Cl 4.691760 2.193742 3.905155 3.868246 3.588491 6 7 8 6 Cl 0.000000 7 Cl 3.589002 0.000000 8 Cl 6.641004 5.642085 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 -1.536057 -0.137491 0.020332 2 13 0 1.555283 0.177157 0.009144 3 35 0 -0.149024 1.915657 -0.029217 4 35 0 0.137747 -2.025034 0.004716 5 17 0 2.843855 0.110266 -1.764298 6 17 0 -2.769052 -0.048525 -1.809555 7 17 0 -2.853426 0.005162 1.778053 8 17 0 2.787138 0.127953 1.823701 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4741155 0.2990776 0.2724193 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1723.1997054233 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.39D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.713066 -0.701091 -0.002268 -0.001633 Ang= -89.03 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.20234518 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.022804378 -0.019705379 -0.020347358 2 13 -0.018507771 0.002811166 0.029605533 3 35 -0.002454865 0.002404785 0.001121507 4 35 0.000520101 0.016661071 -0.012453327 5 17 0.004639840 -0.001877313 -0.006280844 6 17 -0.006899681 0.000315861 0.006560408 7 17 -0.004677686 0.001318275 0.008337707 8 17 0.004575683 -0.001928467 -0.006543625 ------------------------------------------------------------------- Cartesian Forces: Max 0.029605533 RMS 0.011745842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021161703 RMS 0.009350957 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03280 0.09347 0.09902 0.12821 0.14014 Eigenvalues --- 0.14573 0.15323 0.16394 0.17026 0.17088 Eigenvalues --- 0.17088 0.17111 0.17264 0.17465 0.17623 Eigenvalues --- 0.18893 0.19688 0.28632 RFO step: Lambda=-1.22932131D-02 EMin= 3.27999266D-02 Quartic linear search produced a step of -0.27041. Iteration 1 RMS(Cart)= 0.08992049 RMS(Int)= 0.00467639 Iteration 2 RMS(Cart)= 0.00410671 RMS(Int)= 0.00185895 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00185895 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00185895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68322 0.01031 -0.16002 0.08440 -0.07599 4.60722 R2 4.76746 -0.00602 -0.09719 0.00615 -0.08984 4.67762 R3 4.17312 -0.00697 0.00855 -0.04108 -0.03253 4.14059 R4 4.15971 -0.00618 0.01047 -0.03919 -0.02872 4.13099 R5 4.60121 0.00735 -0.06486 0.09042 0.02433 4.62554 R6 4.94916 -0.00550 -0.06529 -0.02190 -0.08682 4.86234 R7 4.14449 -0.00453 0.01264 -0.03420 -0.02156 4.12293 R8 4.14557 -0.00456 0.01249 -0.03422 -0.02173 4.12384 A1 1.82182 -0.02004 -0.06981 -0.05847 -0.12797 1.69385 A2 1.83646 0.00703 0.00742 0.02402 0.02901 1.86547 A3 1.87259 0.00668 0.01329 0.01202 0.02151 1.89410 A4 1.97735 -0.00270 0.01615 -0.01768 -0.00096 1.97639 A5 2.03811 -0.00382 0.02039 -0.02973 -0.01017 2.02795 A6 1.90172 0.01293 0.00309 0.07004 0.07344 1.97516 A7 1.79414 -0.01881 -0.09520 -0.05031 -0.14860 1.64554 A8 2.00456 -0.00151 0.01936 -0.02025 -0.00136 2.00321 A9 2.00655 -0.00267 0.01927 -0.02439 -0.00549 2.00106 A10 1.86606 0.00481 0.02142 0.00529 0.02449 1.89055 A11 1.86134 0.00405 0.02224 0.00183 0.02163 1.88297 A12 1.91585 0.01284 0.00150 0.08080 0.08314 1.99899 A13 1.36935 0.01773 0.09463 0.04040 0.13227 1.50162 A14 1.29738 0.02116 0.07034 0.06871 0.14454 1.44191 D1 -0.02352 0.00090 -0.00106 0.00834 0.00684 -0.01668 D2 -2.10969 0.00998 0.00677 0.04430 0.05206 -2.05763 D3 2.15002 -0.01117 -0.00741 -0.05260 -0.06014 2.08988 D4 0.02225 -0.00085 0.00078 -0.00760 -0.00629 0.01596 D5 2.01058 -0.00550 -0.02408 -0.02163 -0.04310 1.96748 D6 -2.04134 0.00717 0.02360 0.03559 0.05571 -1.98563 D7 0.02250 -0.00085 0.00092 -0.00777 -0.00654 0.01597 D8 2.04231 -0.00752 -0.02383 -0.04241 -0.06387 1.97843 D9 -1.99257 0.00729 0.02489 0.03295 0.05524 -1.93733 D10 -0.02250 0.00082 -0.00035 0.00764 0.00668 -0.01582 D11 -2.13965 0.00966 0.01397 0.05316 0.06661 -2.07304 D12 2.09480 -0.00957 -0.01425 -0.04380 -0.05766 2.03713 Item Value Threshold Converged? Maximum Force 0.021162 0.000450 NO RMS Force 0.009351 0.000300 NO Maximum Displacement 0.226357 0.001800 NO RMS Displacement 0.089017 0.001200 NO Predicted change in Energy=-7.605422D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.493927 -0.523499 -1.664136 2 13 0 -4.389071 1.062481 0.572721 3 35 0 -3.341664 1.758309 -1.527315 4 35 0 -3.467392 -1.337230 0.461250 5 17 0 -3.584415 2.023927 2.358284 6 17 0 -0.307120 -0.393658 -1.619700 7 17 0 -3.263988 -1.442025 -3.492259 8 17 0 -6.567352 0.947434 0.509122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.333232 0.000000 3 Br 2.438037 2.447731 0.000000 4 Br 2.475290 2.573039 3.681380 0.000000 5 Cl 4.884507 2.181762 3.902225 3.861322 0.000000 6 Cl 2.191108 4.856889 3.721284 3.899744 5.692955 7 Cl 2.186028 4.905346 3.756218 3.960124 6.807668 8 Cl 4.845564 2.182244 3.899956 3.851199 3.670988 6 7 8 6 Cl 0.000000 7 Cl 3.653576 0.000000 8 Cl 6.746919 5.712511 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 -1.641630 -0.109918 0.018743 2 13 0 1.681924 0.143260 0.000757 3 35 0 -0.122940 1.792990 -0.109900 4 35 0 0.090585 -1.876407 0.096228 5 17 0 2.886069 -0.017473 -1.811502 6 17 0 -2.805875 -0.121554 -1.837423 7 17 0 -2.878152 0.108107 1.808211 8 17 0 2.833758 0.177164 1.853949 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5036130 0.2876580 0.2772958 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1736.6384904225 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.29D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999695 0.023839 -0.000471 0.006374 Ang= 2.83 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.21516621 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.016902849 -0.014987037 -0.014891788 2 13 -0.010380262 -0.000930147 0.017849648 3 35 -0.004184346 0.012736318 -0.001421164 4 35 -0.001271931 0.004809916 -0.002109493 5 17 0.002647241 -0.000720085 -0.004246761 6 17 -0.003511869 -0.000374434 0.004086826 7 17 -0.003129202 -0.000015695 0.004856661 8 17 0.002927521 -0.000518836 -0.004123928 ------------------------------------------------------------------- Cartesian Forces: Max 0.017849648 RMS 0.007863989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014995452 RMS 0.005237628 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.28D-02 DEPred=-7.61D-03 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-01 DXNew= 8.4853D-01 1.1337D+00 Trust test= 1.69D+00 RLast= 3.78D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03346 0.07550 0.10343 0.10800 0.13972 Eigenvalues --- 0.14770 0.15321 0.15385 0.16178 0.16495 Eigenvalues --- 0.16959 0.17088 0.17088 0.17130 0.17594 Eigenvalues --- 0.17738 0.18592 0.27181 RFO step: Lambda=-3.66109260D-03 EMin= 3.34581757D-02 Quartic linear search produced a step of 0.51676. Iteration 1 RMS(Cart)= 0.05276582 RMS(Int)= 0.00262279 Iteration 2 RMS(Cart)= 0.00192913 RMS(Int)= 0.00168316 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00168316 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00168316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60722 0.01500 -0.03927 0.08852 0.04878 4.65600 R2 4.67762 0.00132 -0.04643 0.04093 -0.00533 4.67229 R3 4.14059 -0.00344 -0.01681 -0.01294 -0.02974 4.11085 R4 4.13099 -0.00296 -0.01484 -0.01040 -0.02524 4.10575 R5 4.62554 0.00666 0.01257 0.04844 0.06083 4.68637 R6 4.86234 -0.00155 -0.04487 0.00318 -0.04122 4.82112 R7 4.12293 -0.00282 -0.01114 -0.01263 -0.02377 4.09916 R8 4.12384 -0.00277 -0.01123 -0.01215 -0.02338 4.10046 A1 1.69385 -0.00871 -0.06613 -0.00610 -0.07395 1.61990 A2 1.86547 0.00407 0.01499 0.01398 0.02646 1.89193 A3 1.89410 0.00331 0.01112 0.00520 0.01214 1.90624 A4 1.97639 -0.00321 -0.00050 -0.02082 -0.02178 1.95461 A5 2.02795 -0.00475 -0.00525 -0.03284 -0.03955 1.98840 A6 1.97516 0.00807 0.03795 0.03936 0.07553 2.05069 A7 1.64554 -0.00566 -0.07679 0.01268 -0.06503 1.58051 A8 2.00321 -0.00327 -0.00070 -0.02781 -0.03016 1.97305 A9 2.00106 -0.00397 -0.00284 -0.02929 -0.03360 1.96747 A10 1.89055 0.00182 0.01265 0.00175 0.01082 1.90138 A11 1.88297 0.00138 0.01118 0.00143 0.00906 1.89203 A12 1.99899 0.00790 0.04296 0.03983 0.08111 2.08010 A13 1.50162 0.00525 0.06835 -0.01264 0.05542 1.55705 A14 1.44191 0.00913 0.07469 0.00621 0.08374 1.52565 D1 -0.01668 0.00059 0.00354 0.00484 0.00784 -0.00883 D2 -2.05763 0.00640 0.02690 0.02581 0.05394 -2.00369 D3 2.08988 -0.00757 -0.03108 -0.03262 -0.06434 2.02555 D4 0.01596 -0.00055 -0.00325 -0.00450 -0.00736 0.00860 D5 1.96748 -0.00139 -0.02227 0.00182 -0.01910 1.94838 D6 -1.98563 0.00250 0.02879 0.00495 0.03106 -1.95457 D7 0.01597 -0.00055 -0.00338 -0.00448 -0.00742 0.00855 D8 1.97843 -0.00237 -0.03301 -0.00333 -0.03414 1.94429 D9 -1.93733 0.00191 0.02855 -0.00499 0.02135 -1.91598 D10 -0.01582 0.00051 0.00345 0.00430 0.00729 -0.00853 D11 -2.07304 0.00593 0.03442 0.02876 0.06329 -2.00975 D12 2.03713 -0.00572 -0.02980 -0.02188 -0.05194 1.98519 Item Value Threshold Converged? Maximum Force 0.014995 0.000450 NO RMS Force 0.005238 0.000300 NO Maximum Displacement 0.117451 0.001800 NO RMS Displacement 0.052441 0.001200 NO Predicted change in Energy=-3.939151D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.445346 -0.528304 -1.721201 2 13 0 -4.431692 1.070406 0.634873 3 35 0 -3.362093 1.747684 -1.497557 4 35 0 -3.460113 -1.277385 0.405352 5 17 0 -3.550901 2.030464 2.369191 6 17 0 -0.276980 -0.410902 -1.592223 7 17 0 -3.295731 -1.471883 -3.483869 8 17 0 -6.592072 0.935657 0.483401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.471676 0.000000 3 Br 2.463851 2.479921 0.000000 4 Br 2.472469 2.551229 3.575152 0.000000 5 Cl 4.949834 2.169185 3.881669 3.847956 0.000000 6 Cl 2.175369 4.941241 3.766480 3.856609 5.689607 7 Cl 2.172670 4.971688 3.783577 3.897550 6.825677 8 Cl 4.919226 2.169872 3.875094 3.835729 3.742129 6 7 8 6 Cl 0.000000 7 Cl 3.717104 0.000000 8 Cl 6.782464 5.692218 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 -1.713952 0.001945 0.069706 2 13 0 1.754094 0.009336 -0.088829 3 35 0 -0.071807 0.074428 -1.765687 4 35 0 0.046121 -0.087248 1.803860 5 17 0 2.872812 -1.848795 -0.123194 6 17 0 -2.816502 -1.868192 -0.068854 7 17 0 -2.863070 1.845854 0.074518 8 17 0 2.828947 1.888900 0.053564 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5101288 0.2836574 0.2808064 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1739.8670246066 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.26D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.741944 0.670421 0.004306 0.005989 Ang= 84.21 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22000116 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.008747776 -0.006918999 -0.007896402 2 13 -0.003233868 -0.002608045 0.006455178 3 35 -0.003076916 0.011152417 -0.001753425 4 35 -0.001716124 -0.001359432 0.002805568 5 17 0.001621726 0.000543672 -0.001147525 6 17 -0.000392301 -0.000175670 0.002055451 7 17 -0.002096355 -0.000747713 0.001448486 8 17 0.000146061 0.000113769 -0.001967331 ------------------------------------------------------------------- Cartesian Forces: Max 0.011152417 RMS 0.004157672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010217643 RMS 0.002652987 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.83D-03 DEPred=-3.94D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 1.4270D+00 7.6224D-01 Trust test= 1.23D+00 RLast= 2.54D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03333 0.06702 0.09928 0.11641 0.12838 Eigenvalues --- 0.14383 0.14425 0.15035 0.15665 0.16388 Eigenvalues --- 0.16837 0.17088 0.17088 0.17115 0.17643 Eigenvalues --- 0.17955 0.18462 0.26571 RFO step: Lambda=-1.55023493D-03 EMin= 3.33282415D-02 Quartic linear search produced a step of 0.48771. Iteration 1 RMS(Cart)= 0.03641511 RMS(Int)= 0.00120545 Iteration 2 RMS(Cart)= 0.00097129 RMS(Int)= 0.00077243 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00077243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.65600 0.01022 0.02379 0.06605 0.08986 4.74587 R2 4.67229 0.00385 -0.00260 0.04427 0.04188 4.71417 R3 4.11085 -0.00028 -0.01451 0.00118 -0.01332 4.09753 R4 4.10575 -0.00003 -0.01231 0.00281 -0.00950 4.09625 R5 4.68637 0.00370 0.02967 0.02819 0.05765 4.74402 R6 4.82112 0.00013 -0.02010 0.00879 -0.01133 4.80979 R7 4.09916 -0.00002 -0.01159 0.00404 -0.00755 4.09162 R8 4.10046 -0.00002 -0.01140 0.00395 -0.00746 4.09301 A1 1.61990 -0.00104 -0.03606 0.01389 -0.02232 1.59759 A2 1.89193 0.00129 0.01290 0.00343 0.01489 1.90682 A3 1.90624 0.00081 0.00592 -0.00106 0.00242 1.90866 A4 1.95461 -0.00231 -0.01062 -0.01473 -0.02560 1.92901 A5 1.98840 -0.00352 -0.01929 -0.02364 -0.04355 1.94484 A6 2.05069 0.00404 0.03684 0.02202 0.05766 2.10834 A7 1.58051 0.00124 -0.03172 0.02944 -0.00302 1.57749 A8 1.97305 -0.00279 -0.01471 -0.02169 -0.03679 1.93626 A9 1.96747 -0.00292 -0.01638 -0.02032 -0.03700 1.93047 A10 1.90138 0.00037 0.00528 -0.00097 0.00304 1.90442 A11 1.89203 0.00035 0.00442 0.00045 0.00374 1.89576 A12 2.08010 0.00349 0.03956 0.01800 0.05659 2.13669 A13 1.55705 -0.00114 0.02703 -0.02640 0.00058 1.55763 A14 1.52565 0.00095 0.04084 -0.01689 0.02482 1.55047 D1 -0.00883 0.00026 0.00383 0.00292 0.00640 -0.00243 D2 -2.00369 0.00287 0.02631 0.01265 0.03973 -1.96396 D3 2.02555 -0.00380 -0.03138 -0.01718 -0.04912 1.97643 D4 0.00860 -0.00024 -0.00359 -0.00280 -0.00620 0.00240 D5 1.94838 0.00023 -0.00932 0.00417 -0.00451 1.94387 D6 -1.95457 0.00020 0.01515 -0.00297 0.01067 -1.94390 D7 0.00855 -0.00024 -0.00362 -0.00277 -0.00617 0.00238 D8 1.94429 0.00025 -0.01665 0.00593 -0.01014 1.93416 D9 -1.91598 -0.00070 0.01041 -0.01316 -0.00322 -1.91919 D10 -0.00853 0.00023 0.00356 0.00272 0.00613 -0.00240 D11 -2.00975 0.00267 0.03087 0.01485 0.04615 -1.96360 D12 1.98519 -0.00237 -0.02533 -0.00800 -0.03384 1.95136 Item Value Threshold Converged? Maximum Force 0.010218 0.000450 NO RMS Force 0.002653 0.000300 NO Maximum Displacement 0.074687 0.001800 NO RMS Displacement 0.036260 0.001200 NO Predicted change in Energy=-1.394762D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.418984 -0.518640 -1.752478 2 13 0 -4.448319 1.056309 0.665102 3 35 0 -3.384861 1.784597 -1.489172 4 35 0 -3.457434 -1.271584 0.387120 5 17 0 -3.511379 2.028202 2.357914 6 17 0 -0.262028 -0.416166 -1.555907 7 17 0 -3.332849 -1.489978 -3.461287 8 17 0 -6.599076 0.922999 0.446675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.527515 0.000000 3 Br 2.511405 2.510426 0.000000 4 Br 2.494631 2.545234 3.586919 0.000000 5 Cl 4.957324 2.165190 3.856867 3.843895 0.000000 6 Cl 2.168318 4.962469 3.820982 3.836367 5.643688 7 Cl 2.167643 4.975433 3.822929 3.856612 6.802394 8 Cl 4.938397 2.165926 3.849809 3.832709 3.795811 6 7 8 6 Cl 0.000000 7 Cl 3.770078 0.000000 8 Cl 6.779519 5.635855 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 -1.750116 -0.000608 0.029078 2 13 0 1.776799 0.002618 -0.035840 3 35 0 -0.018882 0.045028 -1.789685 4 35 0 0.010350 -0.049416 1.795871 5 17 0 2.833424 -1.887142 -0.055762 6 17 0 -2.810241 -1.890829 -0.040206 7 17 0 -2.830899 1.878348 0.039600 8 17 0 2.804875 1.907121 0.048802 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5013037 0.2838567 0.2826567 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1735.3052903281 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.26D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.009356 0.006502 0.001723 Ang= 1.32 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22170725 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.002172443 -0.000888665 -0.002331509 2 13 0.000472492 -0.002467733 0.000077171 3 35 -0.000924068 0.003778566 -0.000567717 4 35 -0.001230239 -0.000919465 0.002276617 5 17 0.000659570 0.000700782 0.000376531 6 17 0.000749966 0.000108143 0.000730872 7 17 -0.001080452 -0.000585625 -0.000121788 8 17 -0.000819712 0.000273996 -0.000440178 ------------------------------------------------------------------- Cartesian Forces: Max 0.003778566 RMS 0.001367813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002790039 RMS 0.001010582 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -1.71D-03 DEPred=-1.39D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 1.4270D+00 5.5727D-01 Trust test= 1.22D+00 RLast= 1.86D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03296 0.05594 0.09808 0.11880 0.12619 Eigenvalues --- 0.14320 0.14453 0.15086 0.15657 0.16211 Eigenvalues --- 0.16894 0.17088 0.17088 0.17115 0.17850 Eigenvalues --- 0.18005 0.18491 0.27070 RFO step: Lambda=-1.50388269D-04 EMin= 3.29609625D-02 Quartic linear search produced a step of 0.36982. Iteration 1 RMS(Cart)= 0.01684136 RMS(Int)= 0.00023156 Iteration 2 RMS(Cart)= 0.00019518 RMS(Int)= 0.00016953 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00016953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74587 0.00279 0.03323 0.00732 0.04060 4.78646 R2 4.71417 0.00225 0.01549 0.01293 0.02845 4.74262 R3 4.09753 0.00082 -0.00493 0.00597 0.00104 4.09857 R4 4.09625 0.00081 -0.00351 0.00544 0.00193 4.09818 R5 4.74402 0.00080 0.02132 -0.00032 0.02097 4.76499 R6 4.80979 -0.00052 -0.00419 -0.00618 -0.01041 4.79938 R7 4.09162 0.00089 -0.00279 0.00630 0.00351 4.09512 R8 4.09301 0.00084 -0.00276 0.00590 0.00314 4.09614 A1 1.59759 0.00077 -0.00825 0.00750 -0.00073 1.59685 A2 1.90682 -0.00004 0.00551 -0.00219 0.00303 1.90985 A3 1.90866 -0.00002 0.00089 -0.00114 -0.00074 1.90792 A4 1.92901 -0.00086 -0.00947 -0.00148 -0.01106 1.91795 A5 1.94484 -0.00142 -0.01611 -0.00349 -0.01974 1.92510 A6 2.10834 0.00142 0.02132 0.00209 0.02304 2.13138 A7 1.57749 0.00177 -0.00112 0.01304 0.01181 1.58930 A8 1.93626 -0.00116 -0.01361 -0.00359 -0.01732 1.91894 A9 1.93047 -0.00103 -0.01368 -0.00200 -0.01581 1.91466 A10 1.90442 0.00008 0.00112 0.00003 0.00104 1.90545 A11 1.89576 0.00029 0.00138 0.00190 0.00320 1.89896 A12 2.13669 0.00048 0.02093 -0.00417 0.01635 2.15304 A13 1.55763 -0.00147 0.00022 -0.01035 -0.01007 1.54756 A14 1.55047 -0.00107 0.00918 -0.01018 -0.00101 1.54947 D1 -0.00243 0.00003 0.00237 0.00025 0.00254 0.00010 D2 -1.96396 0.00066 0.01469 -0.00069 0.01418 -1.94978 D3 1.97643 -0.00119 -0.01817 -0.00075 -0.01909 1.95734 D4 0.00240 -0.00003 -0.00229 -0.00025 -0.00250 -0.00010 D5 1.94387 0.00009 -0.00167 0.00022 -0.00143 1.94244 D6 -1.94390 -0.00008 0.00395 -0.00161 0.00212 -1.94179 D7 0.00238 -0.00003 -0.00228 -0.00024 -0.00248 -0.00010 D8 1.93416 0.00061 -0.00375 0.00462 0.00072 1.93487 D9 -1.91919 -0.00091 -0.00119 -0.00725 -0.00825 -1.92744 D10 -0.00240 0.00003 0.00227 0.00024 0.00250 0.00010 D11 -1.96360 0.00059 0.01707 -0.00085 0.01638 -1.94722 D12 1.95136 -0.00037 -0.01251 0.00316 -0.00951 1.94185 Item Value Threshold Converged? Maximum Force 0.002790 0.000450 NO RMS Force 0.001011 0.000300 NO Maximum Displacement 0.042262 0.001800 NO RMS Displacement 0.016899 0.001200 NO Predicted change in Energy=-1.994995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.411846 -0.511689 -1.760899 2 13 0 -4.449068 1.042972 0.670065 3 35 0 -3.394458 1.806961 -1.489147 4 35 0 -3.458897 -1.278603 0.387136 5 17 0 -3.492366 2.025135 2.348208 6 17 0 -0.256819 -0.412638 -1.537210 7 17 0 -3.351786 -1.495737 -3.449467 8 17 0 -6.599689 0.919338 0.429280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.532256 0.000000 3 Br 2.532887 2.521524 0.000000 4 Br 2.509686 2.539724 3.611827 0.000000 5 Cl 4.948510 2.167045 3.844799 3.842083 0.000000 6 Cl 2.168868 4.956391 3.843658 3.834880 5.613196 7 Cl 2.168663 4.961816 3.840897 3.844235 6.784492 8 Cl 4.937889 2.167586 3.839498 3.833705 3.815825 6 7 8 6 Cl 0.000000 7 Cl 3.795873 0.000000 8 Cl 6.772978 5.605902 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 -1.758803 -0.001189 0.012058 2 13 0 1.773369 0.000234 -0.012231 3 35 0 0.002972 0.030845 -1.807458 4 35 0 -0.001769 -0.031481 1.803829 5 17 0 2.809486 -1.902999 -0.028074 6 17 0 -2.803710 -1.901313 -0.028973 7 17 0 -2.812618 1.894185 0.023637 8 17 0 2.793228 1.912166 0.041013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4948518 0.2846990 0.2833636 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1732.2298325970 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.26D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004355 0.002515 0.000944 Ang= 0.59 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22194489 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000258919 0.000786479 -0.000707342 2 13 0.000826516 -0.001439356 -0.001008345 3 35 0.000073641 0.000077764 0.000041122 4 35 -0.000694534 0.000037910 0.001079791 5 17 0.000017376 0.000309430 0.000302872 6 17 0.000228996 0.000125709 0.000190313 7 17 -0.000338233 -0.000149589 -0.000040493 8 17 -0.000372680 0.000251653 0.000142083 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439356 RMS 0.000550513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000947999 RMS 0.000371676 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 Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.38D-04 DEPred=-1.99D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.86D-02 DXNew= 1.4270D+00 2.3585D-01 Trust test= 1.19D+00 RLast= 7.86D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03263 0.04986 0.10131 0.11201 0.12038 Eigenvalues --- 0.14358 0.14445 0.15089 0.15769 0.16186 Eigenvalues --- 0.16814 0.17088 0.17088 0.17131 0.17687 Eigenvalues --- 0.17895 0.18487 0.27119 RFO step: Lambda=-2.63387236D-05 EMin= 3.26293409D-02 Quartic linear search produced a step of 0.18598. Iteration 1 RMS(Cart)= 0.00442923 RMS(Int)= 0.00001800 Iteration 2 RMS(Cart)= 0.00001064 RMS(Int)= 0.00001519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.78646 -0.00030 0.00755 -0.00276 0.00479 4.79125 R2 4.74262 0.00095 0.00529 0.00477 0.01005 4.75267 R3 4.09857 0.00025 0.00019 0.00103 0.00122 4.09979 R4 4.09818 0.00025 0.00036 0.00093 0.00129 4.09947 R5 4.76499 -0.00016 0.00390 -0.00268 0.00123 4.76622 R6 4.79938 -0.00070 -0.00194 -0.00683 -0.00877 4.79062 R7 4.09512 0.00038 0.00065 0.00175 0.00241 4.09753 R8 4.09614 0.00034 0.00058 0.00152 0.00211 4.09825 A1 1.59685 0.00040 -0.00014 0.00160 0.00145 1.59831 A2 1.90985 -0.00023 0.00056 -0.00128 -0.00073 1.90912 A3 1.90792 -0.00007 -0.00014 -0.00016 -0.00031 1.90761 A4 1.91795 -0.00018 -0.00206 0.00024 -0.00182 1.91613 A5 1.92510 -0.00041 -0.00367 -0.00069 -0.00437 1.92073 A6 2.13138 0.00046 0.00428 0.00054 0.00480 2.13618 A7 1.58930 0.00072 0.00220 0.00403 0.00624 1.59554 A8 1.91894 -0.00024 -0.00322 -0.00023 -0.00348 1.91546 A9 1.91466 -0.00008 -0.00294 0.00095 -0.00202 1.91264 A10 1.90545 0.00009 0.00019 0.00054 0.00074 1.90619 A11 1.89896 0.00031 0.00060 0.00201 0.00261 1.90157 A12 2.15304 -0.00045 0.00304 -0.00468 -0.00169 2.15135 A13 1.54756 -0.00049 -0.00187 -0.00247 -0.00433 1.54323 A14 1.54947 -0.00063 -0.00019 -0.00316 -0.00336 1.54611 D1 0.00010 -0.00003 0.00047 -0.00010 0.00037 0.00047 D2 -1.94978 0.00005 0.00264 -0.00076 0.00188 -1.94790 D3 1.95734 -0.00033 -0.00355 -0.00025 -0.00381 1.95353 D4 -0.00010 0.00003 -0.00047 0.00010 -0.00037 -0.00047 D5 1.94244 -0.00008 -0.00027 -0.00061 -0.00088 1.94156 D6 -1.94179 0.00001 0.00039 -0.00026 0.00013 -1.94165 D7 -0.00010 0.00003 -0.00046 0.00009 -0.00037 -0.00047 D8 1.93487 0.00038 0.00013 0.00223 0.00233 1.93721 D9 -1.92744 -0.00057 -0.00153 -0.00378 -0.00528 -1.93272 D10 0.00010 -0.00003 0.00047 -0.00010 0.00037 0.00047 D11 -1.94722 -0.00006 0.00305 -0.00147 0.00159 -1.94563 D12 1.94185 0.00020 -0.00177 0.00272 0.00096 1.94280 Item Value Threshold Converged? Maximum Force 0.000948 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.011229 0.001800 NO RMS Displacement 0.004433 0.001200 NO Predicted change in Energy=-1.902240D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.411224 -0.509475 -1.761598 2 13 0 -4.446854 1.037030 0.667742 3 35 0 -3.395413 1.811306 -1.490109 4 35 0 -3.460707 -1.281758 0.389546 5 17 0 -3.489273 2.023358 2.344585 6 17 0 -0.256152 -0.409006 -1.532756 7 17 0 -3.356292 -1.496383 -3.446505 8 17 0 -6.599014 0.920667 0.427061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.526636 0.000000 3 Br 2.535421 2.522172 0.000000 4 Br 2.515007 2.535085 3.620002 0.000000 5 Cl 4.943498 2.168319 3.841699 3.840154 0.000000 6 Cl 2.169515 4.949262 3.845330 3.837462 5.603858 7 Cl 2.169344 4.953235 3.843153 3.843469 6.778125 8 Cl 4.936915 2.168701 3.838208 3.834196 3.816192 6 7 8 6 Cl 0.000000 7 Cl 3.802064 0.000000 8 Cl 6.770584 5.600169 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 -1.759159 -0.000901 0.009477 2 13 0 1.767434 -0.000061 -0.007963 3 35 0 0.004669 0.020625 -1.811733 4 35 0 -0.001296 -0.020339 1.808032 5 17 0 2.802751 -1.905222 -0.017158 6 17 0 -2.801107 -1.903608 -0.019665 7 17 0 -2.807527 1.898296 0.014664 8 17 0 2.792611 1.910681 0.028622 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4933056 0.2851131 0.2835530 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1731.7615380206 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.26D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002849 0.000088 0.000324 Ang= 0.33 deg. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7438.22197203 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000089697 0.000850835 -0.000522125 2 13 0.000429972 -0.000797605 -0.000592333 3 35 0.000246497 -0.000596577 0.000091115 4 35 -0.000382574 0.000171856 0.000524730 5 17 -0.000113752 0.000131301 0.000108439 6 17 -0.000049682 0.000064770 0.000098167 7 17 -0.000127544 -0.000021770 0.000117766 8 17 -0.000092613 0.000197190 0.000174242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000850835 RMS 0.000366251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000715950 RMS 0.000231767 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 5 6 7 8 9 DE= -2.71D-05 DEPred=-1.90D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 1.4270D+00 6.1144D-02 Trust test= 1.43D+00 RLast= 2.04D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.03198 0.04115 0.07661 0.11014 0.11995 Eigenvalues --- 0.13943 0.14524 0.15125 0.15776 0.15995 Eigenvalues --- 0.16363 0.17088 0.17088 0.17115 0.17809 Eigenvalues --- 0.18102 0.20501 0.25818 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-6.04158674D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69443 -0.69443 Iteration 1 RMS(Cart)= 0.00360445 RMS(Int)= 0.00001200 Iteration 2 RMS(Cart)= 0.00000860 RMS(Int)= 0.00000826 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.79125 -0.00072 0.00333 -0.00510 -0.00178 4.78948 R2 4.75267 0.00050 0.00698 0.00198 0.00896 4.76164 R3 4.09979 -0.00004 0.00085 -0.00063 0.00022 4.10001 R4 4.09947 -0.00003 0.00089 -0.00057 0.00033 4.09979 R5 4.76622 -0.00016 0.00085 -0.00181 -0.00095 4.76526 R6 4.79062 -0.00046 -0.00609 -0.00435 -0.01044 4.78018 R7 4.09753 0.00009 0.00167 0.00012 0.00179 4.09932 R8 4.09825 0.00006 0.00146 -0.00006 0.00140 4.09965 A1 1.59831 0.00010 0.00101 -0.00062 0.00037 1.59868 A2 1.90912 -0.00011 -0.00050 -0.00022 -0.00072 1.90840 A3 1.90761 0.00001 -0.00022 0.00051 0.00029 1.90790 A4 1.91613 -0.00009 -0.00126 0.00003 -0.00123 1.91490 A5 1.92073 -0.00023 -0.00304 -0.00074 -0.00378 1.91695 A6 2.13618 0.00027 0.00333 0.00069 0.00402 2.14020 A7 1.59554 0.00018 0.00433 0.00003 0.00437 1.59991 A8 1.91546 -0.00004 -0.00241 0.00026 -0.00217 1.91329 A9 1.91264 0.00006 -0.00141 0.00105 -0.00039 1.91225 A10 1.90619 0.00012 0.00051 0.00098 0.00149 1.90768 A11 1.90157 0.00029 0.00181 0.00211 0.00391 1.90548 A12 2.15135 -0.00043 -0.00117 -0.00336 -0.00455 2.14680 A13 1.54323 -0.00005 -0.00301 0.00076 -0.00225 1.54098 A14 1.54611 -0.00023 -0.00233 -0.00016 -0.00250 1.54362 D1 0.00047 -0.00003 0.00026 -0.00009 0.00016 0.00063 D2 -1.94790 0.00005 0.00131 0.00015 0.00146 -1.94644 D3 1.95353 -0.00024 -0.00265 -0.00105 -0.00370 1.94983 D4 -0.00047 0.00003 -0.00025 0.00009 -0.00016 -0.00063 D5 1.94156 -0.00007 -0.00061 -0.00039 -0.00100 1.94056 D6 -1.94165 0.00001 0.00009 -0.00008 0.00002 -1.94163 D7 -0.00047 0.00003 -0.00025 0.00009 -0.00016 -0.00063 D8 1.93721 0.00022 0.00162 0.00119 0.00280 1.94001 D9 -1.93272 -0.00036 -0.00366 -0.00235 -0.00600 -1.93872 D10 0.00047 -0.00003 0.00026 -0.00009 0.00016 0.00063 D11 -1.94563 -0.00007 0.00110 -0.00054 0.00056 -1.94507 D12 1.94280 0.00016 0.00066 0.00138 0.00205 1.94486 Item Value Threshold Converged? Maximum Force 0.000716 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.011130 0.001800 NO RMS Displacement 0.003606 0.001200 NO Predicted change in Energy=-1.103378D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.410320 -0.507373 -1.762867 2 13 0 -4.444757 1.031140 0.665179 3 35 0 -3.395134 1.812024 -1.490584 4 35 0 -3.462395 -1.283709 0.391101 5 17 0 -3.488882 2.021862 2.341630 6 17 0 -0.255667 -0.405141 -1.529828 7 17 0 -3.359297 -1.497060 -3.444165 8 17 0 -6.598477 0.923996 0.427501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.521557 0.000000 3 Br 2.534481 2.521667 0.000000 4 Br 2.519750 2.529561 3.623372 0.000000 5 Cl 4.940366 2.169266 3.839100 3.838237 0.000000 6 Cl 2.169630 4.942615 3.843646 3.839916 5.597518 7 Cl 2.169516 4.945375 3.842890 3.842579 6.773111 8 Cl 4.938338 2.169442 3.837844 3.835400 3.812975 6 7 8 6 Cl 0.000000 7 Cl 3.806507 0.000000 8 Cl 6.769710 5.598535 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 -1.759903 -0.000449 0.007259 2 13 0 1.761633 -0.000133 -0.004858 3 35 0 0.003821 0.007253 -1.812854 4 35 0 0.000057 -0.006223 1.810491 5 17 0 2.798304 -1.905659 -0.004452 6 17 0 -2.799213 -1.904895 -0.007223 7 17 0 -2.803462 1.901595 0.003303 8 17 0 2.795064 1.907282 0.011400 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4927652 0.2854130 0.2837279 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1731.8732013178 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.26D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003657 -0.000168 0.000340 Ang= 0.42 deg. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7438.22198685 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000012364 0.000731336 -0.000330949 2 13 0.000003652 -0.000192685 -0.000056546 3 35 0.000305297 -0.000732927 -0.000017116 4 35 -0.000087480 0.000069518 0.000113643 5 17 -0.000135623 0.000005876 -0.000030751 6 17 -0.000151071 -0.000009232 0.000041992 7 17 -0.000001006 0.000017720 0.000160169 8 17 0.000078595 0.000110394 0.000119558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732927 RMS 0.000245257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000723860 RMS 0.000164576 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 5 6 7 8 9 10 DE= -1.48D-05 DEPred=-1.10D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 1.4270D+00 5.7716D-02 Trust test= 1.34D+00 RLast= 1.92D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.03082 0.03659 0.05969 0.11024 0.11976 Eigenvalues --- 0.13792 0.14585 0.15167 0.15815 0.15855 Eigenvalues --- 0.16346 0.17087 0.17089 0.17115 0.17791 Eigenvalues --- 0.18099 0.22844 0.25067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-2.70009243D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.46301 -2.37603 0.91302 Iteration 1 RMS(Cart)= 0.00295987 RMS(Int)= 0.00000968 Iteration 2 RMS(Cart)= 0.00000705 RMS(Int)= 0.00000679 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.78948 -0.00072 -0.00697 -0.00121 -0.00818 4.78129 R2 4.76164 0.00017 0.00393 0.00160 0.00554 4.76717 R3 4.10001 -0.00015 -0.00080 -0.00006 -0.00086 4.09915 R4 4.09979 -0.00013 -0.00070 -0.00001 -0.00071 4.09908 R5 4.76526 0.00001 -0.00251 0.00184 -0.00068 4.76458 R6 4.78018 -0.00011 -0.00727 0.00059 -0.00668 4.77350 R7 4.09932 -0.00008 0.00042 -0.00008 0.00034 4.09966 R8 4.09965 -0.00010 0.00013 -0.00014 -0.00001 4.09964 A1 1.59868 -0.00006 -0.00078 -0.00017 -0.00094 1.59774 A2 1.90840 0.00003 -0.00040 0.00072 0.00032 1.90872 A3 1.90790 0.00007 0.00071 0.00060 0.00130 1.90921 A4 1.91490 -0.00007 -0.00014 -0.00087 -0.00102 1.91388 A5 1.91695 -0.00013 -0.00154 -0.00134 -0.00288 1.91407 A6 2.14020 0.00011 0.00149 0.00081 0.00231 2.14251 A7 1.59991 -0.00016 0.00069 -0.00061 0.00007 1.59998 A8 1.91329 0.00006 -0.00001 -0.00038 -0.00037 1.91292 A9 1.91225 0.00009 0.00128 -0.00031 0.00099 1.91324 A10 1.90768 0.00011 0.00151 0.00054 0.00204 1.90973 A11 1.90548 0.00019 0.00334 0.00086 0.00420 1.90968 A12 2.14680 -0.00026 -0.00512 -0.00020 -0.00530 2.14150 A13 1.54098 0.00019 0.00067 0.00055 0.00122 1.54220 A14 1.54362 0.00003 -0.00059 0.00023 -0.00035 1.54326 D1 0.00063 -0.00001 -0.00010 0.00004 -0.00006 0.00057 D2 -1.94644 0.00008 0.00042 0.00092 0.00134 -1.94510 D3 1.94983 -0.00016 -0.00193 -0.00136 -0.00330 1.94653 D4 -0.00063 0.00001 0.00010 -0.00004 0.00006 -0.00057 D5 1.94056 0.00001 -0.00066 0.00052 -0.00014 1.94042 D6 -1.94163 -0.00002 -0.00009 -0.00039 -0.00049 -1.94212 D7 -0.00063 0.00001 0.00010 -0.00004 0.00006 -0.00057 D8 1.94001 0.00008 0.00197 0.00023 0.00222 1.94222 D9 -1.93872 -0.00015 -0.00397 -0.00068 -0.00465 -1.94338 D10 0.00063 -0.00001 -0.00010 0.00004 -0.00006 0.00058 D11 -1.94507 -0.00003 -0.00063 0.00060 -0.00003 -1.94510 D12 1.94486 0.00006 0.00213 -0.00038 0.00175 1.94660 Item Value Threshold Converged? Maximum Force 0.000724 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.008465 0.001800 NO RMS Displacement 0.002960 0.001200 NO Predicted change in Energy=-3.286076D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.408952 -0.505400 -1.765233 2 13 0 -4.444136 1.027417 0.664241 3 35 0 -3.393768 1.808972 -1.490496 4 35 0 -3.462743 -1.284023 0.390500 5 17 0 -3.491592 2.021554 2.340797 6 17 0 -0.255076 -0.403072 -1.529293 7 17 0 -3.359990 -1.498184 -3.443051 8 17 0 -6.598671 0.928475 0.430500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.520490 0.000000 3 Br 2.530150 2.521308 0.000000 4 Br 2.522680 2.526028 3.620706 0.000000 5 Cl 4.941366 2.169444 3.838433 3.838141 0.000000 6 Cl 2.169175 4.940254 3.840056 3.840677 5.597450 7 Cl 2.169140 4.942053 3.840689 3.840903 6.771911 8 Cl 4.942772 2.169435 3.838867 3.838071 3.807623 6 7 8 6 Cl 0.000000 7 Cl 3.808180 0.000000 8 Cl 6.771632 5.601976 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 -1.761311 -0.000051 0.004586 2 13 0 1.759171 -0.000042 -0.003024 3 35 0 0.001359 -0.002641 -1.810531 4 35 0 0.000440 0.003994 1.810169 5 17 0 2.798361 -1.904384 0.004329 6 17 0 -2.799088 -1.904869 0.001941 7 17 0 -2.801657 1.903305 -0.004606 8 17 0 2.800318 1.903233 -0.002113 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4933685 0.2854016 0.2837606 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1732.3287971304 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.26D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002676 -0.000214 0.000259 Ang= 0.31 deg. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7438.22199512 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000066531 0.000428720 -0.000109019 2 13 -0.000171153 0.000047943 0.000259650 3 35 0.000205792 -0.000299396 -0.000182616 4 35 0.000032419 -0.000102117 0.000009784 5 17 -0.000036301 -0.000020305 -0.000049985 6 17 -0.000040209 -0.000049184 0.000015723 7 17 0.000014031 -0.000022602 0.000052442 8 17 0.000061951 0.000016941 0.000004021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428720 RMS 0.000143199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338055 RMS 0.000083563 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 5 6 7 8 9 10 11 DE= -8.27D-06 DEPred=-3.29D-06 R= 2.52D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 1.4270D+00 4.8059D-02 Trust test= 2.52D+00 RLast= 1.60D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.02820 0.03388 0.05785 0.10704 0.11868 Eigenvalues --- 0.12823 0.14593 0.15234 0.15356 0.16093 Eigenvalues --- 0.16516 0.17088 0.17089 0.17198 0.17789 Eigenvalues --- 0.17964 0.19025 0.24858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-7.17704224D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.55920 -3.42223 2.91945 -1.05642 Iteration 1 RMS(Cart)= 0.00164738 RMS(Int)= 0.00000793 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000774 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.78129 -0.00034 -0.00439 -0.00104 -0.00543 4.77586 R2 4.76717 0.00006 0.00256 0.00019 0.00274 4.76991 R3 4.09915 -0.00004 -0.00045 0.00014 -0.00031 4.09883 R4 4.09908 -0.00004 -0.00036 0.00013 -0.00023 4.09885 R5 4.76458 0.00019 0.00201 0.00095 0.00296 4.76755 R6 4.77350 0.00009 -0.00023 -0.00029 -0.00051 4.77299 R7 4.09966 -0.00006 -0.00027 -0.00006 -0.00033 4.09933 R8 4.09964 -0.00006 -0.00041 -0.00001 -0.00042 4.09922 A1 1.59774 0.00001 -0.00062 0.00042 -0.00021 1.59753 A2 1.90872 0.00008 0.00108 0.00026 0.00134 1.91006 A3 1.90921 0.00006 0.00116 0.00018 0.00133 1.91054 A4 1.91388 -0.00007 -0.00121 -0.00011 -0.00132 1.91256 A5 1.91407 -0.00007 -0.00207 0.00005 -0.00202 1.91204 A6 2.14251 -0.00001 0.00119 -0.00053 0.00065 2.14315 A7 1.59998 -0.00011 -0.00143 0.00010 -0.00132 1.59866 A8 1.91292 0.00002 -0.00021 0.00002 -0.00020 1.91272 A9 1.91324 0.00000 0.00013 -0.00012 -0.00001 1.91323 A10 1.90973 0.00004 0.00119 0.00000 0.00119 1.91092 A11 1.90968 0.00004 0.00202 -0.00010 0.00192 1.91160 A12 2.14150 -0.00002 -0.00157 0.00010 -0.00149 2.14001 A13 1.54220 0.00008 0.00150 -0.00026 0.00124 1.54344 A14 1.54326 0.00002 0.00055 -0.00026 0.00028 1.54355 D1 0.00057 0.00000 0.00000 -0.00006 -0.00006 0.00051 D2 -1.94510 0.00006 0.00136 -0.00016 0.00121 -1.94389 D3 1.94653 -0.00006 -0.00227 0.00019 -0.00209 1.94444 D4 -0.00057 0.00000 0.00000 0.00006 0.00006 -0.00051 D5 1.94042 0.00008 0.00071 0.00049 0.00120 1.94162 D6 -1.94212 -0.00006 -0.00066 -0.00030 -0.00095 -1.94308 D7 -0.00057 0.00000 0.00000 0.00006 0.00006 -0.00051 D8 1.94222 0.00000 0.00070 0.00011 0.00079 1.94302 D9 -1.94338 0.00000 -0.00165 0.00015 -0.00148 -1.94486 D10 0.00058 0.00000 0.00000 -0.00006 -0.00006 0.00051 D11 -1.94510 0.00002 0.00059 -0.00012 0.00046 -1.94464 D12 1.94660 -0.00003 -0.00010 -0.00017 -0.00026 1.94634 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.003700 0.001800 NO RMS Displacement 0.001647 0.001200 NO Predicted change in Energy=-5.318564D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.408148 -0.503442 -1.767130 2 13 0 -4.444648 1.026208 0.665173 3 35 0 -3.392966 1.807599 -1.490819 4 35 0 -3.462034 -1.284184 0.389488 5 17 0 -3.493320 2.021955 2.341238 6 17 0 -0.254528 -0.403506 -1.529358 7 17 0 -3.360143 -1.499266 -3.442446 8 17 0 -6.599142 0.930375 0.431822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.521826 0.000000 3 Br 2.527277 2.522877 0.000000 4 Br 2.524130 2.525756 3.619315 0.000000 5 Cl 4.943067 2.169270 3.839359 3.839383 0.000000 6 Cl 2.169010 4.941372 3.839305 3.840008 5.599477 7 Cl 2.169019 4.942338 3.839959 3.839318 6.772572 8 Cl 4.945265 2.169212 3.840004 3.840248 3.805726 6 7 8 6 Cl 0.000000 7 Cl 3.808602 0.000000 8 Cl 6.773448 5.603947 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 -1.761981 0.000021 0.001729 2 13 0 1.759844 -0.000056 -0.001499 3 35 0 0.000428 -0.003439 -1.809633 4 35 0 -0.000575 0.004701 1.809673 5 17 0 2.799742 -1.903816 0.005054 6 17 0 -2.799734 -1.904624 0.002784 7 17 0 -2.801009 1.903971 -0.004357 8 17 0 2.802938 1.901899 -0.003738 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4936551 0.2852865 0.2836790 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1732.3328655888 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.26D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000201 0.000006 0.000095 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7438.22199752 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000090418 0.000191050 0.000032805 2 13 -0.000069549 -0.000016951 0.000173355 3 35 0.000092211 -0.000067763 -0.000137251 4 35 -0.000001038 -0.000031783 0.000022928 5 17 0.000024061 -0.000007498 -0.000025281 6 17 0.000013067 -0.000031299 -0.000010889 7 17 0.000018948 -0.000016481 -0.000013610 8 17 0.000012717 -0.000019276 -0.000042058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191050 RMS 0.000070728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126339 RMS 0.000042735 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -2.40D-06 DEPred=-5.32D-07 R= 4.52D+00 TightC=F SS= 1.41D+00 RLast= 8.86D-03 DXNew= 1.4270D+00 2.6565D-02 Trust test= 4.52D+00 RLast= 8.86D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.02573 0.03265 0.05707 0.07909 0.10677 Eigenvalues --- 0.11948 0.13940 0.14584 0.15440 0.16057 Eigenvalues --- 0.16153 0.17048 0.17088 0.17090 0.17441 Eigenvalues --- 0.17803 0.19046 0.24486 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.93252889D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.90265 -4.24465 4.95926 -4.05440 1.43713 Iteration 1 RMS(Cart)= 0.00081681 RMS(Int)= 0.00000984 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.77586 -0.00013 -0.00270 -0.00028 -0.00298 4.77288 R2 4.76991 0.00002 0.00125 0.00021 0.00147 4.77138 R3 4.09883 0.00001 0.00023 -0.00011 0.00012 4.09896 R4 4.09885 0.00001 0.00024 -0.00009 0.00014 4.09900 R5 4.76755 0.00012 0.00298 0.00026 0.00323 4.77078 R6 4.77299 0.00000 -0.00006 -0.00061 -0.00068 4.77231 R7 4.09933 -0.00001 -0.00019 0.00001 -0.00018 4.09915 R8 4.09922 -0.00001 -0.00013 -0.00001 -0.00014 4.09908 A1 1.59753 0.00006 0.00069 -0.00012 0.00058 1.59812 A2 1.91006 0.00004 0.00096 0.00013 0.00109 1.91115 A3 1.91054 0.00001 0.00070 0.00004 0.00074 1.91128 A4 1.91256 -0.00002 -0.00074 -0.00007 -0.00081 1.91176 A5 1.91204 -0.00001 -0.00071 -0.00002 -0.00073 1.91132 A6 2.14315 -0.00005 -0.00056 0.00000 -0.00055 2.14260 A7 1.59866 0.00001 -0.00022 -0.00006 -0.00029 1.59837 A8 1.91272 -0.00003 -0.00019 -0.00035 -0.00052 1.91219 A9 1.91323 -0.00005 -0.00045 -0.00041 -0.00084 1.91239 A10 1.91092 -0.00001 0.00033 0.00012 0.00044 1.91136 A11 1.91160 -0.00003 0.00030 0.00001 0.00030 1.91190 A12 2.14001 0.00008 0.00010 0.00052 0.00064 2.14065 A13 1.54344 -0.00003 -0.00013 0.00005 -0.00009 1.54335 A14 1.54355 -0.00003 -0.00034 0.00013 -0.00020 1.54335 D1 0.00051 0.00000 -0.00009 -0.00003 -0.00012 0.00040 D2 -1.94389 0.00000 0.00028 0.00007 0.00034 -1.94355 D3 1.94444 0.00002 -0.00047 -0.00008 -0.00054 1.94390 D4 -0.00051 0.00000 0.00009 0.00003 0.00011 -0.00040 D5 1.94162 0.00006 0.00126 0.00011 0.00138 1.94300 D6 -1.94308 -0.00004 -0.00081 0.00003 -0.00079 -1.94386 D7 -0.00051 0.00000 0.00009 0.00003 0.00011 -0.00040 D8 1.94302 -0.00001 0.00029 0.00007 0.00038 1.94340 D9 -1.94486 0.00003 -0.00005 0.00011 0.00005 -1.94481 D10 0.00051 0.00000 -0.00009 -0.00003 -0.00012 0.00040 D11 -1.94464 0.00003 0.00014 0.00035 0.00049 -1.94415 D12 1.94634 -0.00005 -0.00059 -0.00049 -0.00108 1.94526 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.002958 0.001800 NO RMS Displacement 0.000817 0.001200 YES Predicted change in Energy=-3.888809D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.408383 -0.501877 -1.767542 2 13 0 -4.444844 1.025524 0.666108 3 35 0 -3.392592 1.807711 -1.491320 4 35 0 -3.461714 -1.284171 0.389695 5 17 0 -3.493371 2.022249 2.341388 6 17 0 -0.254616 -0.404381 -1.529492 7 17 0 -3.360305 -1.499406 -3.441984 8 17 0 -6.599104 0.930089 0.431114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.521758 0.000000 3 Br 2.525700 2.524588 0.000000 4 Br 2.524907 2.525398 3.619768 0.000000 5 Cl 4.942845 2.169176 3.840030 3.839599 0.000000 6 Cl 2.169075 4.941993 3.839493 3.839634 5.600159 7 Cl 2.169096 4.942461 3.839682 3.839059 6.772529 8 Cl 4.944366 2.169140 3.840272 3.840297 3.806250 6 7 8 6 Cl 0.000000 7 Cl 3.808150 0.000000 8 Cl 6.773279 5.602959 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 -1.761366 -0.000023 0.000322 2 13 0 1.760392 -0.000086 -0.000527 3 35 0 -0.000126 -0.000664 -1.809981 4 35 0 -0.000402 0.001562 1.809787 5 17 0 2.800126 -1.903838 0.001746 6 17 0 -2.800033 -1.904244 0.000711 7 17 0 -2.800610 1.903906 -0.000822 8 17 0 2.802349 1.902411 -0.001079 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4935881 0.2852956 0.2836690 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1732.2834433272 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.26D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000788 -0.000055 -0.000010 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7438.22199830 A.U. after 6 cycles NFock= 6 Conv=0.98D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000048427 0.000047548 0.000033722 2 13 -0.000007675 -0.000019637 0.000052596 3 35 0.000016893 -0.000024431 -0.000019074 4 35 -0.000007285 0.000018377 0.000003713 5 17 0.000022945 0.000001286 -0.000015479 6 17 0.000005277 -0.000009432 -0.000011921 7 17 0.000015830 -0.000000106 -0.000011357 8 17 0.000002442 -0.000013606 -0.000032200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052596 RMS 0.000023487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060082 RMS 0.000020783 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -7.76D-07 DEPred=-3.89D-08 R= 2.00D+01 Trust test= 2.00D+01 RLast= 5.65D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.02257 0.03136 0.04791 0.05926 0.11056 Eigenvalues --- 0.11787 0.12525 0.14589 0.15272 0.15741 Eigenvalues --- 0.16159 0.16995 0.17088 0.17089 0.17515 Eigenvalues --- 0.17807 0.17845 0.22538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-5.08482387D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.76630 -1.18781 0.57000 -0.22588 0.07740 Iteration 1 RMS(Cart)= 0.00057252 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.77288 -0.00004 -0.00107 -0.00005 -0.00112 4.77176 R2 4.77138 0.00000 0.00010 0.00010 0.00020 4.77158 R3 4.09896 0.00000 0.00008 0.00000 0.00008 4.09904 R4 4.09900 0.00000 0.00008 -0.00001 0.00007 4.09906 R5 4.77078 0.00001 0.00120 -0.00009 0.00111 4.77189 R6 4.77231 -0.00003 -0.00049 -0.00012 -0.00061 4.77170 R7 4.09915 0.00000 -0.00009 0.00000 -0.00009 4.09906 R8 4.09908 0.00000 -0.00004 0.00001 -0.00003 4.09905 A1 1.59812 0.00002 0.00037 -0.00010 0.00027 1.59838 A2 1.91115 0.00001 0.00037 0.00005 0.00042 1.91157 A3 1.91128 0.00000 0.00018 0.00005 0.00022 1.91150 A4 1.91176 0.00000 -0.00012 -0.00005 -0.00017 1.91159 A5 1.91132 0.00002 0.00016 -0.00003 0.00013 1.91145 A6 2.14260 -0.00003 -0.00067 0.00005 -0.00062 2.14198 A7 1.59837 0.00001 0.00000 -0.00004 -0.00004 1.59833 A8 1.91219 -0.00003 -0.00021 -0.00024 -0.00044 1.91175 A9 1.91239 -0.00004 -0.00046 -0.00022 -0.00067 1.91172 A10 1.91136 0.00000 0.00002 0.00011 0.00013 1.91150 A11 1.91190 -0.00002 -0.00026 0.00005 -0.00020 1.91170 A12 2.14065 0.00006 0.00069 0.00025 0.00093 2.14158 A13 1.54335 -0.00001 -0.00024 0.00008 -0.00015 1.54320 A14 1.54335 -0.00001 -0.00013 0.00006 -0.00007 1.54327 D1 0.00040 0.00000 -0.00008 -0.00003 -0.00011 0.00029 D2 -1.94355 -0.00001 -0.00016 0.00006 -0.00011 -1.94366 D3 1.94390 0.00003 0.00026 -0.00009 0.00017 1.94407 D4 -0.00040 0.00000 0.00008 0.00003 0.00011 -0.00029 D5 1.94300 0.00002 0.00061 0.00003 0.00064 1.94364 D6 -1.94386 -0.00001 -0.00028 0.00002 -0.00026 -1.94412 D7 -0.00040 0.00000 0.00008 0.00003 0.00011 -0.00029 D8 1.94340 0.00000 0.00007 0.00009 0.00017 1.94357 D9 -1.94481 0.00002 0.00043 0.00002 0.00046 -1.94435 D10 0.00040 0.00000 -0.00008 -0.00003 -0.00011 0.00029 D11 -1.94415 0.00003 0.00013 0.00022 0.00035 -1.94380 D12 1.94526 -0.00004 -0.00062 -0.00027 -0.00088 1.94437 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001829 0.001800 NO RMS Displacement 0.000573 0.001200 YES Predicted change in Energy=-8.115459D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.408765 -0.501332 -1.767354 2 13 0 -4.444888 1.025271 0.666668 3 35 0 -3.392533 1.807813 -1.491268 4 35 0 -3.461657 -1.284005 0.390080 5 17 0 -3.492966 2.022542 2.341309 6 17 0 -0.254863 -0.404879 -1.529714 7 17 0 -3.360311 -1.499123 -3.441899 8 17 0 -6.598947 0.929452 0.430146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.521474 0.000000 3 Br 2.525109 2.525176 0.000000 4 Br 2.525011 2.525075 3.619888 0.000000 5 Cl 4.942322 2.169130 3.839901 3.839470 0.000000 6 Cl 2.169117 4.942240 3.839591 3.839531 5.600223 7 Cl 2.169130 4.942590 3.839508 3.839349 6.772386 8 Cl 4.943054 2.169123 3.839850 3.839738 3.807166 6 7 8 6 Cl 0.000000 7 Cl 3.807575 0.000000 8 Cl 6.772658 5.601738 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 -1.760796 -0.000059 0.000049 2 13 0 1.760678 -0.000082 -0.000100 3 35 0 -0.000183 0.001096 -1.810038 4 35 0 -0.000029 -0.000508 1.809849 5 17 0 2.800094 -1.903957 -0.000600 6 17 0 -2.800130 -1.903964 -0.000755 7 17 0 -2.800588 1.903611 0.001037 8 17 0 2.801150 1.903208 0.000748 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4935498 0.2853291 0.2837040 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1732.3232268672 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.26D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000510 -0.000032 -0.000039 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7438.22199845 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000010459 0.000005516 0.000000197 2 13 0.000005393 -0.000000296 -0.000005467 3 35 -0.000004173 -0.000008175 0.000018773 4 35 -0.000002581 0.000002321 0.000004415 5 17 0.000006181 0.000003235 -0.000004981 6 17 0.000000884 -0.000000542 -0.000002417 7 17 0.000004510 0.000000557 -0.000002151 8 17 0.000000245 -0.000002616 -0.000008369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018773 RMS 0.000005950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020614 RMS 0.000006560 Search for a local minimum. Step number 14 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 DE= -1.54D-07 DEPred=-8.12D-08 R= 1.90D+00 Trust test= 1.90D+00 RLast= 2.64D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.02223 0.02979 0.04768 0.05773 0.09499 Eigenvalues --- 0.11258 0.12166 0.14212 0.14619 0.15636 Eigenvalues --- 0.16093 0.16492 0.17081 0.17089 0.17093 Eigenvalues --- 0.17450 0.17812 0.22382 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.40480 -0.57511 0.19135 -0.01511 -0.00593 Iteration 1 RMS(Cart)= 0.00016366 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.77176 -0.00001 -0.00011 -0.00001 -0.00012 4.77165 R2 4.77158 0.00000 -0.00008 0.00007 -0.00001 4.77157 R3 4.09904 0.00000 0.00000 0.00001 0.00001 4.09905 R4 4.09906 0.00000 -0.00001 0.00001 0.00000 4.09906 R5 4.77189 -0.00002 -0.00004 -0.00008 -0.00012 4.77177 R6 4.77170 0.00000 -0.00018 0.00007 -0.00011 4.77159 R7 4.09906 0.00000 -0.00001 0.00000 -0.00001 4.09905 R8 4.09905 0.00000 0.00000 0.00000 0.00000 4.09905 A1 1.59838 0.00000 0.00000 0.00001 0.00001 1.59839 A2 1.91157 0.00000 0.00001 0.00000 0.00002 1.91159 A3 1.91150 0.00000 0.00000 0.00003 0.00003 1.91154 A4 1.91159 0.00000 0.00004 -0.00003 0.00001 1.91160 A5 1.91145 0.00001 0.00012 0.00000 0.00011 1.91156 A6 2.14198 -0.00001 -0.00013 -0.00001 -0.00014 2.14184 A7 1.59833 0.00000 0.00001 0.00003 0.00003 1.59836 A8 1.91175 -0.00001 -0.00010 -0.00005 -0.00014 1.91161 A9 1.91172 -0.00001 -0.00012 -0.00002 -0.00015 1.91157 A10 1.91150 0.00000 0.00002 0.00003 0.00005 1.91154 A11 1.91170 0.00000 -0.00007 0.00000 -0.00007 1.91164 A12 2.14158 0.00001 0.00021 0.00002 0.00022 2.14181 A13 1.54320 0.00000 -0.00001 0.00000 -0.00001 1.54319 A14 1.54327 0.00000 0.00001 -0.00004 -0.00003 1.54324 D1 0.00029 0.00000 -0.00003 -0.00003 -0.00005 0.00023 D2 -1.94366 0.00000 -0.00007 -0.00001 -0.00007 -1.94373 D3 1.94407 0.00001 0.00010 -0.00002 0.00008 1.94414 D4 -0.00029 0.00000 0.00003 0.00003 0.00005 -0.00023 D5 1.94364 0.00000 0.00005 0.00003 0.00008 1.94372 D6 -1.94412 0.00000 0.00001 -0.00001 0.00000 -1.94412 D7 -0.00029 0.00000 0.00003 0.00003 0.00005 -0.00023 D8 1.94357 0.00000 0.00003 0.00006 0.00009 1.94366 D9 -1.94435 0.00000 0.00012 0.00002 0.00014 -1.94422 D10 0.00029 0.00000 -0.00003 -0.00003 -0.00005 0.00023 D11 -1.94380 0.00001 0.00007 0.00001 0.00008 -1.94372 D12 1.94437 -0.00001 -0.00017 -0.00004 -0.00021 1.94416 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000536 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-6.461905D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.5251 -DE/DX = 0.0 ! ! R2 R(1,4) 2.525 -DE/DX = 0.0 ! ! R3 R(1,6) 2.1691 -DE/DX = 0.0 ! ! R4 R(1,7) 2.1691 -DE/DX = 0.0 ! ! R5 R(2,3) 2.5252 -DE/DX = 0.0 ! ! R6 R(2,4) 2.5251 -DE/DX = 0.0 ! ! R7 R(2,5) 2.1691 -DE/DX = 0.0 ! ! R8 R(2,8) 2.1691 -DE/DX = 0.0 ! ! A1 A(3,1,4) 91.5806 -DE/DX = 0.0 ! ! A2 A(3,1,6) 109.5251 -DE/DX = 0.0 ! ! A3 A(3,1,7) 109.5211 -DE/DX = 0.0 ! ! A4 A(4,1,6) 109.5261 -DE/DX = 0.0 ! ! A5 A(4,1,7) 109.5179 -DE/DX = 0.0 ! ! A6 A(6,1,7) 122.7265 -DE/DX = 0.0 ! ! A7 A(3,2,4) 91.5775 -DE/DX = 0.0 ! ! A8 A(3,2,5) 109.5355 -DE/DX = 0.0 ! ! A9 A(3,2,8) 109.5335 -DE/DX = 0.0 ! ! A10 A(4,2,5) 109.5207 -DE/DX = 0.0 ! ! A11 A(4,2,8) 109.5324 -DE/DX = 0.0 ! ! A12 A(5,2,8) 122.7037 -DE/DX = 0.0 ! ! A13 A(1,3,2) 88.4187 -DE/DX = 0.0 ! ! A14 A(1,4,2) 88.4231 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0165 -DE/DX = 0.0 ! ! D2 D(6,1,3,2) -111.3633 -DE/DX = 0.0 ! ! D3 D(7,1,3,2) 111.3869 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) -0.0165 -DE/DX = 0.0 ! ! D5 D(6,1,4,2) 111.3624 -DE/DX = 0.0 ! ! D6 D(7,1,4,2) -111.3898 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -0.0165 -DE/DX = 0.0 ! ! D8 D(5,2,3,1) 111.3581 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -111.4033 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0165 -DE/DX = 0.0 ! ! D11 D(5,2,4,1) -111.3714 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) 111.4043 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.408765 -0.501332 -1.767354 2 13 0 -4.444888 1.025271 0.666668 3 35 0 -3.392533 1.807813 -1.491268 4 35 0 -3.461657 -1.284005 0.390080 5 17 0 -3.492966 2.022542 2.341309 6 17 0 -0.254863 -0.404879 -1.529714 7 17 0 -3.360311 -1.499123 -3.441899 8 17 0 -6.598947 0.929452 0.430146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.521474 0.000000 3 Br 2.525109 2.525176 0.000000 4 Br 2.525011 2.525075 3.619888 0.000000 5 Cl 4.942322 2.169130 3.839901 3.839470 0.000000 6 Cl 2.169117 4.942240 3.839591 3.839531 5.600223 7 Cl 2.169130 4.942590 3.839508 3.839349 6.772386 8 Cl 4.943054 2.169123 3.839850 3.839738 3.807166 6 7 8 6 Cl 0.000000 7 Cl 3.807575 0.000000 8 Cl 6.772658 5.601738 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 -1.760796 -0.000059 0.000049 2 13 0 1.760678 -0.000082 -0.000100 3 35 0 -0.000183 0.001096 -1.810038 4 35 0 -0.000029 -0.000508 1.809849 5 17 0 2.800094 -1.903957 -0.000600 6 17 0 -2.800130 -1.903964 -0.000755 7 17 0 -2.800588 1.903611 0.001037 8 17 0 2.801150 1.903208 0.000748 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4935498 0.2853291 0.2837040 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -479.62447-479.62444-100.84554-100.84553-100.84547 Alpha occ. eigenvalues -- -100.84536 -62.17726 -62.17720 -55.79784 -55.79759 Alpha occ. eigenvalues -- -55.77986 -55.77976 -55.77929 -55.77915 -55.77760 Alpha occ. eigenvalues -- -55.77726 -9.41274 -9.41265 -9.41241 -9.41204 Alpha occ. eigenvalues -- -8.69489 -8.69486 -7.18217 -7.18216 -7.18215 Alpha occ. eigenvalues -- -7.18214 -7.17509 -7.17507 -7.17504 -7.17487 Alpha occ. eigenvalues -- -7.17479 -7.17475 -7.17474 -7.17472 -6.48234 Alpha occ. eigenvalues -- -6.48233 -6.48091 -6.48091 -6.47387 -6.47386 Alpha occ. eigenvalues -- -4.25832 -4.25792 -2.80738 -2.80717 -2.80669 Alpha occ. eigenvalues -- -2.80657 -2.80649 -2.80644 -2.57699 -2.57656 Alpha occ. eigenvalues -- -2.57637 -2.57633 -2.57106 -2.57071 -2.56996 Alpha occ. eigenvalues -- -2.56971 -2.56848 -2.56836 -0.87148 -0.85184 Alpha occ. eigenvalues -- -0.84566 -0.84420 -0.84185 -0.84182 -0.50624 Alpha occ. eigenvalues -- -0.49565 -0.43925 -0.43075 -0.42403 -0.40958 Alpha occ. eigenvalues -- -0.40847 -0.38960 -0.37242 -0.37234 -0.36155 Alpha occ. eigenvalues -- -0.35923 -0.35715 -0.35220 -0.35195 -0.34840 Alpha occ. eigenvalues -- -0.34546 -0.34340 Alpha virt. eigenvalues -- -0.10603 -0.09638 -0.06084 -0.00993 -0.00592 Alpha virt. eigenvalues -- 0.00101 0.01487 0.02729 0.12506 0.14903 Alpha virt. eigenvalues -- 0.15652 0.17117 0.18071 0.19423 0.20614 Alpha virt. eigenvalues -- 0.27211 0.49959 0.51497 0.52638 0.53807 Alpha virt. eigenvalues -- 0.55652 0.55704 0.55737 0.57567 0.62491 Alpha virt. eigenvalues -- 0.62500 0.64478 0.64836 0.64859 0.67320 Alpha virt. eigenvalues -- 0.68255 0.71429 0.74827 0.75699 0.75853 Alpha virt. eigenvalues -- 0.75984 0.79084 0.79429 0.95084 1.04877 Alpha virt. eigenvalues -- 24.26314 25.25459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.408550 -0.076838 0.146302 0.146303 -0.001993 0.248678 2 Al -0.076838 11.408523 0.146304 0.146285 0.248693 -0.001992 3 Br 0.146302 0.146304 35.007107 -0.039544 -0.016943 -0.016954 4 Br 0.146303 0.146285 -0.039544 35.007145 -0.016958 -0.016956 5 Cl -0.001993 0.248693 -0.016943 -0.016958 17.148554 0.000011 6 Cl 0.248678 -0.001992 -0.016954 -0.016956 0.000011 17.148547 7 Cl 0.248682 -0.001991 -0.016956 -0.016962 -0.000001 -0.016374 8 Cl -0.001995 0.248716 -0.016943 -0.016946 -0.016394 -0.000001 7 8 1 Al 0.248682 -0.001995 2 Al -0.001991 0.248716 3 Br -0.016956 -0.016943 4 Br -0.016962 -0.016946 5 Cl -0.000001 -0.016394 6 Cl -0.016374 -0.000001 7 Cl 17.148568 0.000011 8 Cl 0.000011 17.148515 Mulliken charges: 1 1 Al 0.882312 2 Al 0.882300 3 Br -0.192373 4 Br -0.192368 5 Cl -0.344970 6 Cl -0.344960 7 Cl -0.344977 8 Cl -0.344964 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.882312 2 Al 0.882300 3 Br -0.192373 4 Br -0.192368 5 Cl -0.344970 6 Cl -0.344960 7 Cl -0.344977 8 Cl -0.344964 Electronic spatial extent (au): = 4168.8196 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0013 Y= 0.0007 Z= -0.0006 Tot= 0.0016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -131.0001 YY= -130.5079 ZZ= -111.8476 XY= 0.0008 XZ= -0.0006 YZ= -0.0077 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5482 YY= -6.0560 ZZ= 12.6043 XY= 0.0008 XZ= -0.0006 YZ= -0.0077 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0278 YYY= 0.0283 ZZZ= -0.0041 XYY= 0.0013 XXY= -0.0048 XXZ= -0.0066 XZZ= -0.0021 YZZ= 0.0056 YYZ= -0.0023 XYZ= 0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3268.3558 YYYY= -1319.4921 ZZZZ= -841.2225 XXXY= -0.0076 XXXZ= 0.0104 YYYX= 0.0133 YYYZ= -0.0886 ZZZX= 0.0070 ZZZY= -0.0875 XXYY= -838.3680 XXZZ= -632.0518 YYZZ= -359.5130 XXYZ= -0.0820 YYXZ= 0.0058 ZZXY= 0.0005 N-N= 1.732323226867D+03 E-N=-2.124224558317D+04 KE= 7.443349455604D+03 1\1\GINC-CX1-29-17-3\FOpt\RB3LYP\3-21G\Al2Br2Cl4\SCAN-USER-1\15-Oct-20 13\0\\# opt b3lyp/3-21g geom=connectivity\\AlCl2Br Isomer 3 Optimisati on 3-21G\\0,1\Al,-2.408764729,-0.5013318861,-1.7673542308\Al,-4.444888 3154,1.0252713891,0.6666678417\Br,-3.3925325483,1.807813163,-1.4912683 124\Br,-3.4616566232,-1.2840054497,0.3900795006\Cl,-3.4929660701,2.022 5418899,2.3413086538\Cl,-0.2548627114,-0.4048792898,-1.5297139729\Cl,- 3.3603106124,-1.4991229246,-3.4418987468\Cl,-6.5989474602,0.929451708, 0.4301456768\\Version=ES64L-G09RevD.01\State=1-A\HF=-7438.2219985\RMSD =4.502e-09\RMSF=5.950e-06\Dipole=0.0000892,-0.0000965,-0.0006205\Quadr upole=-4.6192221,5.5505261,-0.9313041,0.3177002,0.008529,-6.2679661\PG =C01 [X(Al2Br2Cl4)]\\@ SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 4 minutes 9.4 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 13:16:23 2013.