Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86279/Gau-2904.inp" -scrdir="/home/scan-user-1/run/86279/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 2905. 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 24-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6338979.cx1b/rwf ------------------------------------------------------------------ # opt=tight b3lyp/sdd geom=connectivity int=ultrafine scf=conver=9 ------------------------------------------------------------------ 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -3.07958 -0.65744 0. Al -1.48497 1.88498 -0.59876 Cl -3.74151 -1.80393 1.80693 Cl -3.74151 -1.80393 -1.80693 Cl -0.68958 -0.65744 0. Br -1.13886 2.41437 -2.90355 Cl -4.27458 1.41236 0. Br -0.51249 3.49928 0.87108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.24 estimate D2E/DX2 ! ! R2 R(1,4) 2.24 estimate D2E/DX2 ! ! R3 R(1,5) 2.39 estimate D2E/DX2 ! ! R4 R(1,7) 2.39 estimate D2E/DX2 ! ! R5 R(2,5) 2.7304 estimate D2E/DX2 ! ! R6 R(2,6) 2.39 estimate D2E/DX2 ! ! R7 R(2,7) 2.892 estimate D2E/DX2 ! ! R8 R(2,8) 2.39 estimate D2E/DX2 ! ! A1 A(3,1,4) 107.5431 estimate D2E/DX2 ! ! A2 A(3,1,5) 107.1877 estimate D2E/DX2 ! ! A3 A(3,1,7) 107.1877 estimate D2E/DX2 ! ! A4 A(4,1,5) 107.1877 estimate D2E/DX2 ! ! A5 A(4,1,7) 107.1877 estimate D2E/DX2 ! ! A6 A(5,1,7) 120.0 estimate D2E/DX2 ! ! A7 A(5,2,6) 112.0577 estimate D2E/DX2 ! ! A8 A(5,2,7) 94.785 estimate D2E/DX2 ! ! A9 A(5,2,8) 112.0577 estimate D2E/DX2 ! ! A10 A(6,2,7) 112.0577 estimate D2E/DX2 ! ! A11 A(6,2,8) 112.6151 estimate D2E/DX2 ! ! A12 A(7,2,8) 112.0577 estimate D2E/DX2 ! ! A13 A(1,5,2) 73.0638 estimate D2E/DX2 ! ! A14 A(1,7,2) 70.0765 estimate D2E/DX2 ! ! D1 D(3,1,5,2) -135.647 estimate D2E/DX2 ! ! D2 D(4,1,5,2) 109.1429 estimate D2E/DX2 ! ! D3 D(7,1,5,2) -13.2521 estimate D2E/DX2 ! ! D4 D(3,1,7,2) 135.1168 estimate D2E/DX2 ! ! D5 D(4,1,7,2) -109.6731 estimate D2E/DX2 ! ! D6 D(5,1,7,2) 12.7218 estimate D2E/DX2 ! ! D7 D(6,2,5,1) -106.6619 estimate D2E/DX2 ! ! D8 D(7,2,5,1) 9.4761 estimate D2E/DX2 ! ! D9 D(8,2,5,1) 125.6141 estimate D2E/DX2 ! ! D10 D(5,2,7,1) -9.6438 estimate D2E/DX2 ! ! D11 D(6,2,7,1) 106.4942 estimate D2E/DX2 ! ! D12 D(8,2,7,1) -125.7817 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.079585 -0.657439 0.000000 2 13 0 -1.484968 1.884984 -0.598759 3 17 0 -3.741512 -1.803931 1.806934 4 17 0 -3.741512 -1.803931 -1.806934 5 17 0 -0.689585 -0.657439 0.000000 6 35 0 -1.138862 2.414367 -2.903551 7 17 0 -4.274585 1.412361 0.000000 8 35 0 -0.512488 3.499278 0.871083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.060267 0.000000 3 Cl 2.240000 4.948479 0.000000 4 Cl 2.240000 4.489963 3.613868 0.000000 5 Cl 2.390000 2.730396 3.727427 3.727427 0.000000 6 Br 4.651130 2.390000 6.837872 5.076455 4.250700 7 Cl 2.390000 2.892031 3.727427 3.727427 4.139601 8 Br 4.962567 2.390000 6.279048 6.761834 4.250700 6 7 8 6 Br 0.000000 7 Cl 4.389463 0.000000 8 Br 3.977089 4.389463 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 -2.082447 -0.113454 -0.001567 2 13 0 0.977291 -0.056732 -0.006007 3 17 0 -3.705160 -1.656287 -0.065351 4 17 0 -3.063831 1.899988 -0.024774 5 17 0 -0.836079 -0.315066 -2.030857 6 35 0 2.008620 2.099266 0.005596 7 17 0 -0.978182 -0.336644 2.106248 8 35 0 2.570874 -1.837879 0.004374 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4418031 0.2355274 0.1878335 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 773.9843249340 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2116 LenP2D= 5656. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.18D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=37452136. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.64109195 A.U. after 15 cycles NFock= 15 Conv=0.41D-09 -V/T= 2.0108 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.65387-101.64220-101.56909-101.56516 -56.22537 Alpha occ. eigenvalues -- -56.18532 -9.55030 -9.53831 -9.46696 -9.46305 Alpha occ. eigenvalues -- -7.30966 -7.30614 -7.30183 -7.29795 -7.29390 Alpha occ. eigenvalues -- -7.28999 -7.22741 -7.22350 -7.22019 -7.21985 Alpha occ. eigenvalues -- -7.21620 -7.21602 -4.32445 -4.28719 -2.87677 Alpha occ. eigenvalues -- -2.87577 -2.87476 -2.83957 -2.83849 -2.83746 Alpha occ. eigenvalues -- -0.90153 -0.88523 -0.85342 -0.84537 -0.82737 Alpha occ. eigenvalues -- -0.81624 -0.52264 -0.49260 -0.44179 -0.43166 Alpha occ. eigenvalues -- -0.42197 -0.42048 -0.40207 -0.39559 -0.39344 Alpha occ. eigenvalues -- -0.36982 -0.36080 -0.36009 -0.34849 -0.34374 Alpha occ. eigenvalues -- -0.34056 -0.33579 -0.32587 -0.32087 Alpha virt. eigenvalues -- -0.21783 -0.12978 -0.09857 -0.06544 -0.05213 Alpha virt. eigenvalues -- 0.01125 0.01298 0.02489 0.03610 0.03692 Alpha virt. eigenvalues -- 0.04515 0.05208 0.05592 0.06199 0.16149 Alpha virt. eigenvalues -- 0.23567 0.28619 0.29054 0.31756 0.33010 Alpha virt. eigenvalues -- 0.33855 0.36396 0.43695 0.43828 0.44435 Alpha virt. eigenvalues -- 0.47227 0.47605 0.48756 0.57499 0.59625 Alpha virt. eigenvalues -- 0.63611 0.64691 0.64844 0.66679 0.70484 Alpha virt. eigenvalues -- 0.70667 0.71628 0.74419 0.75471 0.77614 Alpha virt. eigenvalues -- 0.81080 0.85302 0.87526 1.05486 4.54515 Alpha virt. eigenvalues -- 4.56749 4.57209 4.59411 4.60732 4.61091 Alpha virt. eigenvalues -- 4.62921 4.63580 5.86448 5.87762 5.91291 Alpha virt. eigenvalues -- 5.91574 5.96168 5.96602 5.97698 5.98470 Alpha virt. eigenvalues -- 6.00009 6.01052 6.01383 6.02786 6.16278 Alpha virt. eigenvalues -- 6.54693 8.69042 8.69091 8.77646 8.90367 Alpha virt. eigenvalues -- 121.97769 122.03930 218.24051 218.26702 218.34123 Alpha virt. eigenvalues -- 218.49732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.376100 -0.118770 0.286196 0.285183 0.101909 -0.011537 2 Al -0.118770 11.680500 -0.003416 -0.006930 0.108001 0.269820 3 Cl 0.286196 -0.003416 17.141360 -0.022933 -0.014888 0.000313 4 Cl 0.285183 -0.006930 -0.022933 17.130157 -0.015894 0.003572 5 Cl 0.101909 0.108001 -0.014888 -0.015894 17.131717 -0.007747 6 Br -0.011537 0.269820 0.000313 0.003572 -0.007747 6.965057 7 Cl 0.115090 0.106824 -0.015309 -0.016300 -0.007643 -0.005228 8 Br -0.005861 0.262996 0.000241 0.000181 -0.007441 -0.036089 7 8 1 Al 0.115090 -0.005861 2 Al 0.106824 0.262996 3 Cl -0.015309 0.000241 4 Cl -0.016300 0.000181 5 Cl -0.007643 -0.007441 6 Br -0.005228 -0.036089 7 Cl 17.116593 -0.005063 8 Br -0.005063 6.979960 Mulliken charges: 1 1 Al 0.971689 2 Al 0.700976 3 Cl -0.371565 4 Cl -0.357036 5 Cl -0.288015 6 Br -0.178161 7 Cl -0.288964 8 Br -0.188924 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.971689 2 Al 0.700976 3 Cl -0.371565 4 Cl -0.357036 5 Cl -0.288015 6 Br -0.178161 7 Cl -0.288964 8 Br -0.188924 Electronic spatial extent (au): = 3396.1263 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1802 Y= -0.4878 Z= -0.1499 Tot= 4.2113 Quadrupole moment (field-independent basis, Debye-Ang): XX= -128.6982 YY= -118.5984 ZZ= -111.3435 XY= 0.1315 XZ= -0.0993 YZ= 0.0077 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.1515 YY= 0.9483 ZZ= 8.2032 XY= 0.1315 XZ= -0.0993 YZ= 0.0077 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 235.8722 YYY= 8.6360 ZZZ= -1.0734 XYY= 78.5361 XXY= 10.9149 XXZ= 0.8550 XZZ= 58.2786 YZZ= 4.9540 YYZ= 0.2264 XYZ= 0.2043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3711.4007 YYYY= -1374.7372 ZZZZ= -810.5138 XXXY= -55.4935 XXXZ= -4.9134 YYYX= -10.8307 YYYZ= 0.0328 ZZZX= 2.2075 ZZZY= 0.4353 XXYY= -872.8124 XXZZ= -700.3064 YYZZ= -366.1294 XXYZ= -1.0356 YYXZ= -0.8788 ZZXY= -6.9692 N-N= 7.739843249340D+02 E-N=-7.127933645162D+03 KE= 2.327591055460D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2116 LenP2D= 5656. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.033459954 -0.048191336 0.006871775 2 13 0.016158022 0.022975252 -0.006406758 3 17 0.007469564 0.011995920 -0.007137392 4 17 0.007544470 0.012110524 0.006207054 5 17 -0.016671712 0.029442525 -0.005001192 6 35 -0.006567291 -0.009385480 0.017004040 7 17 0.035988027 -0.002795774 -0.004868627 8 35 -0.010461127 -0.016151631 -0.006668902 ------------------------------------------------------------------- Cartesian Forces: Max 0.048191336 RMS 0.018420496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040992772 RMS 0.014725637 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 --- 0.00306 0.05178 0.05821 0.06609 0.08882 Eigenvalues --- 0.08882 0.11960 0.12297 0.12865 0.13883 Eigenvalues --- 0.14958 0.15013 0.16634 0.17088 0.17088 Eigenvalues --- 0.20244 0.20257 0.24928 RFO step: Lambda=-3.75697200D-02 EMin= 3.05842374D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.693 Iteration 1 RMS(Cart)= 0.05819491 RMS(Int)= 0.00255937 Iteration 2 RMS(Cart)= 0.00217516 RMS(Int)= 0.00113299 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00113299 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.01410 0.00000 -0.04691 -0.04691 4.18607 R2 4.23299 -0.01343 0.00000 -0.04468 -0.04468 4.18830 R3 4.51645 -0.00111 0.00000 -0.01398 -0.01311 4.50333 R4 4.51645 -0.00542 0.00000 -0.03239 -0.03149 4.48496 R5 5.15970 -0.01463 0.00000 -0.09476 -0.09553 5.06417 R6 4.51645 -0.01943 0.00000 -0.10657 -0.10657 4.40988 R7 5.46515 -0.01498 0.00000 -0.11160 -0.11236 5.35279 R8 4.51645 -0.01927 0.00000 -0.10569 -0.10569 4.41076 A1 1.87698 0.01486 0.00000 0.07640 0.07514 1.95212 A2 1.87078 0.00872 0.00000 0.01939 0.01733 1.88811 A3 1.87078 0.01041 0.00000 0.02452 0.02229 1.89306 A4 1.87078 0.00518 0.00000 0.00734 0.00496 1.87574 A5 1.87078 0.00707 0.00000 0.01254 0.00993 1.88071 A6 2.09440 -0.04099 0.00000 -0.11973 -0.11906 1.97534 A7 1.95578 0.00207 0.00000 -0.00354 -0.00409 1.95169 A8 1.65431 -0.02128 0.00000 -0.04410 -0.04669 1.60762 A9 1.95578 0.00092 0.00000 -0.00357 -0.00332 1.95246 A10 1.95578 0.00020 0.00000 -0.01060 -0.01098 1.94480 A11 1.96550 0.01362 0.00000 0.05522 0.05503 2.02053 A12 1.95578 -0.00100 0.00000 -0.01056 -0.01011 1.94566 A13 1.27520 0.03146 0.00000 0.08225 0.08312 1.35833 A14 1.22307 0.03081 0.00000 0.08409 0.08523 1.30829 D1 -2.36749 0.01191 0.00000 0.05713 0.05656 -2.31093 D2 1.90490 -0.01202 0.00000 -0.04412 -0.04330 1.86160 D3 -0.23129 0.00379 0.00000 0.02000 0.01851 -0.21278 D4 2.35823 -0.01295 0.00000 -0.05957 -0.05929 2.29895 D5 -1.91416 0.01272 0.00000 0.04672 0.04628 -1.86787 D6 0.22204 -0.00401 0.00000 -0.01993 -0.01840 0.20363 D7 -1.86160 0.01087 0.00000 0.03356 0.03342 -1.82818 D8 0.16539 0.00123 0.00000 -0.00104 -0.00189 0.16350 D9 2.19238 -0.01010 0.00000 -0.03560 -0.03608 2.15630 D10 -0.16832 -0.00114 0.00000 0.00129 0.00212 -0.16619 D11 1.85867 -0.00924 0.00000 -0.02748 -0.02714 1.83154 D12 -2.19531 0.00860 0.00000 0.03008 0.03035 -2.16496 Item Value Threshold Converged? Maximum Force 0.040993 0.000015 NO RMS Force 0.014726 0.000010 NO Maximum Displacement 0.184918 0.000060 NO RMS Displacement 0.058141 0.000040 NO Predicted change in Energy=-1.898270D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.120858 -0.722877 0.002525 2 13 0 -1.455962 1.925814 -0.613662 3 17 0 -3.733298 -1.787070 1.846275 4 17 0 -3.745624 -1.811363 -1.824246 5 17 0 -0.741717 -0.588661 -0.023055 6 35 0 -1.150654 2.405498 -2.876936 7 17 0 -4.176731 1.402478 -0.024580 8 35 0 -0.538251 3.464430 0.882454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.188594 0.000000 3 Cl 2.215175 5.002305 0.000000 4 Cl 2.216354 4.546928 3.670622 0.000000 5 Cl 2.383061 2.679841 3.725605 3.709818 0.000000 6 Br 4.686122 2.333607 6.823225 5.062010 4.156544 7 Cl 2.373339 2.832574 3.724238 3.708561 3.970384 8 Br 4.997767 2.334073 6.222180 6.741473 4.157991 6 7 8 6 Br 0.000000 7 Cl 4.277747 0.000000 8 Br 3.953403 4.279356 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 -2.152660 -0.100568 0.001859 2 13 0 1.035449 -0.046642 -0.011681 3 17 0 -3.686204 -1.698017 -0.056465 4 17 0 -3.064442 1.919403 -0.022549 5 17 0 -0.798719 -0.298044 -1.949250 6 35 0 1.994933 2.080532 0.003887 7 17 0 -0.920883 -0.314372 2.019221 8 35 0 2.534152 -1.835925 0.004153 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4513455 0.2402910 0.1891563 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 779.3391231938 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2113 LenP2D= 5675. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.21D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000451 -0.000713 0.000279 Ang= 0.10 deg. ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=37452136. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.66441465 A.U. after 12 cycles NFock= 12 Conv=0.36D-09 -V/T= 2.0107 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2113 LenP2D= 5675. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.025285411 -0.036047815 0.005355122 2 13 0.007699595 0.010352626 -0.001654428 3 17 0.005301389 0.008313446 -0.005609398 4 17 0.005303507 0.008314927 0.004901370 5 17 -0.014858085 0.026894120 -0.004721074 6 35 -0.004634235 -0.006529886 0.008273764 7 17 0.032741316 -0.001910180 -0.004637611 8 35 -0.006268076 -0.009387238 -0.001907745 ------------------------------------------------------------------- Cartesian Forces: Max 0.036047815 RMS 0.014014514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033921179 RMS 0.011798857 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= -2.33D-02 DEPred=-1.90D-02 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 5.0454D-01 9.7446D-01 Trust test= 1.23D+00 RLast= 3.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11090912 RMS(Int)= 0.01277546 Iteration 2 RMS(Cart)= 0.01114305 RMS(Int)= 0.00634095 Iteration 3 RMS(Cart)= 0.00005412 RMS(Int)= 0.00634088 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00634088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.18607 -0.01013 -0.09382 0.00000 -0.09382 4.09225 R2 4.18830 -0.00962 -0.08937 0.00000 -0.08937 4.09893 R3 4.50333 -0.00031 -0.02622 0.00000 -0.02235 4.48098 R4 4.48496 -0.00352 -0.06297 0.00000 -0.05877 4.42619 R5 5.06417 -0.01486 -0.19107 0.00000 -0.19478 4.86939 R6 4.40988 -0.00997 -0.21314 0.00000 -0.21314 4.19674 R7 5.35279 -0.01560 -0.22472 0.00000 -0.22820 5.12459 R8 4.41076 -0.00988 -0.21137 0.00000 -0.21137 4.19938 A1 1.95212 0.01009 0.15028 0.00000 0.14253 2.09465 A2 1.88811 0.00656 0.03465 0.00000 0.02253 1.91063 A3 1.89306 0.00800 0.04457 0.00000 0.03110 1.92417 A4 1.87574 0.00374 0.00992 0.00000 -0.00299 1.87275 A5 1.88071 0.00534 0.01987 0.00000 0.00531 1.88602 A6 1.97534 -0.03392 -0.23811 0.00000 -0.23310 1.74223 A7 1.95169 0.00114 -0.00818 0.00000 -0.01173 1.93996 A8 1.60762 -0.01806 -0.09338 0.00000 -0.10771 1.49991 A9 1.95246 0.00042 -0.00664 0.00000 -0.00658 1.94587 A10 1.94480 -0.00041 -0.02196 0.00000 -0.02426 1.92054 A11 2.02053 0.01175 0.11006 0.00000 0.10877 2.12930 A12 1.94566 -0.00116 -0.02023 0.00000 -0.01878 1.92688 A13 1.35833 0.02622 0.16624 0.00000 0.17005 1.52838 A14 1.30829 0.02582 0.17045 0.00000 0.17614 1.48443 D1 -2.31093 0.00925 0.11312 0.00000 0.10821 -2.20272 D2 1.86160 -0.00864 -0.08661 0.00000 -0.08053 1.78107 D3 -0.21278 0.00246 0.03702 0.00000 0.02949 -0.18329 D4 2.29895 -0.01035 -0.11857 0.00000 -0.11524 2.18371 D5 -1.86787 0.00952 0.09257 0.00000 0.08842 -1.77945 D6 0.20363 -0.00262 -0.03681 0.00000 -0.02906 0.17457 D7 -1.82818 0.00918 0.06684 0.00000 0.06569 -1.76249 D8 0.16350 0.00076 -0.00378 0.00000 -0.00735 0.15615 D9 2.15630 -0.00866 -0.07216 0.00000 -0.07431 2.08199 D10 -0.16619 -0.00068 0.00424 0.00000 0.00765 -0.15855 D11 1.83154 -0.00761 -0.05427 0.00000 -0.05192 1.77961 D12 -2.16496 0.00722 0.06069 0.00000 0.06151 -2.10344 Item Value Threshold Converged? Maximum Force 0.033921 0.000015 NO RMS Force 0.011799 0.000010 NO Maximum Displacement 0.381293 0.000060 NO RMS Displacement 0.116062 0.000040 NO Predicted change in Energy=-2.968480D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.197702 -0.842117 0.009651 2 13 0 -1.400574 2.002718 -0.639593 3 17 0 -3.714480 -1.747857 1.907564 4 17 0 -3.751241 -1.819917 -1.845702 5 17 0 -0.860219 -0.451357 -0.069267 6 35 0 -1.173075 2.388724 -2.814744 7 17 0 -3.974959 1.365845 -0.073134 8 35 0 -0.590845 3.392210 0.893999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.426991 0.000000 3 Cl 2.165526 5.090086 0.000000 4 Cl 2.169063 4.646813 3.754138 0.000000 5 Cl 2.371233 2.576769 3.706154 3.658782 0.000000 6 Br 4.744961 2.220820 6.772757 5.029775 3.962523 7 Cl 2.342238 2.711814 3.699481 3.652551 3.606084 8 Br 5.050475 2.222218 6.099566 6.682839 3.971581 6 7 8 6 Br 0.000000 7 Cl 4.051328 0.000000 8 Br 3.885969 4.061247 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 -2.280604 -0.078660 0.009029 2 13 0 1.145893 -0.030119 -0.023061 3 17 0 -3.639840 -1.763734 -0.041023 4 17 0 -3.060120 1.945305 -0.018433 5 17 0 -0.729386 -0.261149 -1.775114 6 35 0 1.968856 2.032430 0.002685 7 17 0 -0.819667 -0.269513 1.829830 8 35 0 2.459271 -1.822468 0.004830 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4760170 0.2506130 0.1926333 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 793.4099818081 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2127 LenP2D= 5728. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.22D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000674 -0.001063 0.000779 Ang= 0.17 deg. ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=37452136. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.69122792 A.U. after 12 cycles NFock= 12 Conv=0.44D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2127 LenP2D= 5728. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.009186633 -0.012518476 0.001858465 2 13 -0.011539700 -0.019310640 0.008747601 3 17 0.000706786 0.000522814 0.000852722 4 17 0.000334042 -0.000148854 -0.000773603 5 17 -0.007172003 0.018611000 -0.003350777 6 35 -0.000064895 0.000674870 -0.019060888 7 17 0.021778544 0.002555963 -0.003510396 8 35 0.005143858 0.009613324 0.015236877 ------------------------------------------------------------------- Cartesian Forces: Max 0.021778544 RMS 0.010096181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018780635 RMS 0.007761788 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00292 0.03812 0.06013 0.08882 0.09372 Eigenvalues --- 0.09489 0.11997 0.12263 0.12601 0.12853 Eigenvalues --- 0.13052 0.15646 0.15912 0.16331 0.16961 Eigenvalues --- 0.17088 0.17754 0.21800 RFO step: Lambda=-1.92611008D-02 EMin= 2.91514377D-03 Quartic linear search produced a step of 0.29689. Iteration 1 RMS(Cart)= 0.10598651 RMS(Int)= 0.01821131 Iteration 2 RMS(Cart)= 0.01741873 RMS(Int)= 0.00381104 Iteration 3 RMS(Cart)= 0.00005488 RMS(Int)= 0.00381082 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00381082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09225 0.00036 -0.02786 -0.01106 -0.03891 4.05334 R2 4.09893 0.00064 -0.02653 -0.00865 -0.03518 4.06375 R3 4.48098 0.00190 -0.00664 0.00104 -0.00347 4.47751 R4 4.42619 0.00118 -0.01745 -0.00630 -0.02117 4.40502 R5 4.86939 -0.01201 -0.05783 -0.16995 -0.23018 4.63920 R6 4.19674 0.01878 -0.06328 0.18543 0.12215 4.31889 R7 5.12459 -0.01366 -0.06775 -0.22034 -0.29009 4.83449 R8 4.19938 0.01840 -0.06276 0.18131 0.11856 4.31794 A1 2.09465 0.00127 0.04231 0.04252 0.08011 2.17475 A2 1.91063 0.00307 0.00669 0.01238 0.01166 1.92229 A3 1.92417 0.00404 0.00923 0.02076 0.02112 1.94529 A4 1.87275 0.00260 -0.00089 0.01114 0.00469 1.87744 A5 1.88602 0.00366 0.00158 0.01982 0.01413 1.90015 A6 1.74223 -0.01844 -0.06921 -0.14155 -0.20550 1.53674 A7 1.93996 0.00006 -0.00348 -0.00768 -0.01361 1.92635 A8 1.49991 -0.00903 -0.03198 -0.03915 -0.08097 1.41894 A9 1.94587 -0.00061 -0.00195 -0.00903 -0.01117 1.93470 A10 1.92054 -0.00085 -0.00720 -0.01768 -0.02636 1.89418 A11 2.12930 0.00673 0.03229 0.05844 0.08993 2.21923 A12 1.92688 -0.00150 -0.00558 -0.01850 -0.02304 1.90384 A13 1.52838 0.01372 0.05049 0.08743 0.13919 1.66757 A14 1.48443 0.01376 0.05230 0.09671 0.15234 1.63677 D1 -2.20272 0.00382 0.03213 0.05760 0.08517 -2.11755 D2 1.78107 -0.00202 -0.02391 -0.01467 -0.03520 1.74587 D3 -0.18329 0.00069 0.00876 0.01802 0.02348 -0.15982 D4 2.18371 -0.00481 -0.03421 -0.06418 -0.09518 2.08852 D5 -1.77945 0.00302 0.02625 0.02456 0.04897 -1.73048 D6 0.17457 -0.00073 -0.00863 -0.01653 -0.02165 0.15292 D7 -1.76249 0.00486 0.01950 0.03014 0.04867 -1.71382 D8 0.15615 0.00048 -0.00218 -0.00446 -0.00901 0.14713 D9 2.08199 -0.00473 -0.02206 -0.04042 -0.06396 2.01803 D10 -0.15855 -0.00041 0.00227 0.00501 0.00935 -0.14919 D11 1.77961 -0.00369 -0.01542 -0.01855 -0.03215 1.74746 D12 -2.10344 0.00370 0.01826 0.03050 0.04920 -2.05424 Item Value Threshold Converged? Maximum Force 0.018781 0.000015 NO RMS Force 0.007762 0.000010 NO Maximum Displacement 0.371545 0.000060 NO RMS Displacement 0.109855 0.000040 NO Predicted change in Energy=-1.417675D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.256824 -0.929552 0.011909 2 13 0 -1.373010 2.034273 -0.645322 3 17 0 -3.706855 -1.725973 1.951994 4 17 0 -3.781423 -1.873753 -1.847580 5 17 0 -0.968499 -0.327702 -0.112146 6 35 0 -1.192691 2.383855 -2.896676 7 17 0 -3.778346 1.338520 -0.120724 8 35 0 -0.605448 3.388580 1.027318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.572810 0.000000 3 Cl 2.144934 5.131504 0.000000 4 Cl 2.150446 4.745371 3.803178 0.000000 5 Cl 2.369398 2.454961 3.703299 3.648910 0.000000 6 Br 4.868180 2.285458 6.835298 5.092087 3.893123 7 Cl 2.331036 2.558303 3.700323 3.647018 3.266743 8 Br 5.167892 2.284955 6.052470 6.785573 3.903963 6 7 8 6 Br 0.000000 7 Cl 3.935003 0.000000 8 Br 4.092927 3.948167 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 -2.381716 -0.085509 0.020121 2 13 0 1.189877 -0.012014 -0.037254 3 17 0 -3.601371 -1.849418 -0.022407 4 17 0 -3.141707 1.925871 -0.014293 5 17 0 -0.675749 -0.233605 -1.617497 6 35 0 1.945653 2.144468 0.004055 7 17 0 -0.720995 -0.236207 1.648932 8 35 0 2.450658 -1.917185 0.004866 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4623846 0.2551280 0.1871373 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 800.9606265134 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2128 LenP2D= 5745. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.27D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000464 -0.001420 -0.004498 Ang= 0.54 deg. ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=37452136. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.70408654 A.U. after 11 cycles NFock= 11 Conv=0.72D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2128 LenP2D= 5745. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.000774507 -0.001217510 -0.000690790 2 13 -0.007697254 -0.008398980 0.003955124 3 17 -0.001385539 -0.002589604 0.003691655 4 17 -0.001958738 -0.003571788 -0.002544873 5 17 0.005112462 0.005473068 -0.001600308 6 35 0.000625491 0.000962315 -0.001289335 7 17 0.005321454 0.008150948 -0.002158821 8 35 0.000756632 0.001191552 0.000637348 ------------------------------------------------------------------- Cartesian Forces: Max 0.008398980 RMS 0.003855542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006811752 RMS 0.002496096 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.29D-02 DEPred=-1.42D-02 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 5.56D-01 DXNew= 8.4853D-01 1.6665D+00 Trust test= 9.07D-01 RLast= 5.56D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00279 0.04031 0.06329 0.08882 0.10699 Eigenvalues --- 0.11204 0.11338 0.11576 0.12118 0.12647 Eigenvalues --- 0.12885 0.13117 0.13972 0.17088 0.17156 Eigenvalues --- 0.17932 0.18124 0.21949 RFO step: Lambda=-2.53820646D-03 EMin= 2.78702110D-03 Quartic linear search produced a step of 0.09097. Iteration 1 RMS(Cart)= 0.11035216 RMS(Int)= 0.00388805 Iteration 2 RMS(Cart)= 0.00414512 RMS(Int)= 0.00104169 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00104169 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00104169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05334 0.00459 -0.00354 0.02815 0.02461 4.07795 R2 4.06375 0.00425 -0.00320 0.02592 0.02272 4.08647 R3 4.47751 0.00519 -0.00032 0.03648 0.03625 4.51376 R4 4.40502 0.00581 -0.00193 0.04738 0.04559 4.45061 R5 4.63920 -0.00399 -0.02094 -0.05251 -0.07356 4.56565 R6 4.31889 0.00147 0.01111 0.00318 0.01429 4.33318 R7 4.83449 -0.00681 -0.02639 -0.11527 -0.14176 4.69273 R8 4.31794 0.00143 0.01078 0.00302 0.01381 4.33174 A1 2.17475 -0.00330 0.00729 -0.01869 -0.01175 2.16300 A2 1.92229 0.00072 0.00106 0.00275 0.00353 1.92582 A3 1.94529 0.00096 0.00192 0.00397 0.00472 1.95001 A4 1.87744 0.00194 0.00043 0.01279 0.01365 1.89109 A5 1.90015 0.00210 0.00129 0.01398 0.01623 1.91639 A6 1.53674 -0.00181 -0.01869 -0.01183 -0.03226 1.50447 A7 1.92635 0.00035 -0.00124 -0.00084 -0.00269 1.92366 A8 1.41894 0.00249 -0.00737 0.03643 0.02673 1.44567 A9 1.93470 -0.00011 -0.00102 -0.00134 -0.00156 1.93314 A10 1.89418 0.00046 -0.00240 0.00159 -0.00135 1.89283 A11 2.21923 -0.00154 0.00818 -0.01568 -0.00762 2.21161 A12 1.90384 0.00001 -0.00210 0.00119 0.00011 1.90395 A13 1.66757 -0.00062 0.01266 -0.00519 0.00514 1.67272 A14 1.63677 0.00000 0.01386 0.00814 0.01991 1.65668 D1 -2.11755 -0.00004 0.00775 0.09749 0.10439 -2.01316 D2 1.74587 0.00214 -0.00320 0.10935 0.10501 1.85088 D3 -0.15982 0.00038 0.00214 0.09753 0.09760 -0.06222 D4 2.08852 -0.00011 -0.00866 -0.09257 -0.10126 1.98726 D5 -1.73048 -0.00184 0.00445 -0.10164 -0.09659 -1.82708 D6 0.15292 -0.00027 -0.00197 -0.09117 -0.09248 0.06044 D7 -1.71382 -0.00133 0.00443 -0.09963 -0.09565 -1.80946 D8 0.14713 -0.00001 -0.00082 -0.08543 -0.08780 0.05934 D9 2.01803 0.00088 -0.00582 -0.07131 -0.07816 1.93987 D10 -0.14919 0.00002 0.00085 0.08688 0.08911 -0.06009 D11 1.74746 0.00112 -0.00293 0.09692 0.09449 1.84195 D12 -2.05424 -0.00064 0.00448 0.07694 0.08227 -1.97198 Item Value Threshold Converged? Maximum Force 0.006812 0.000015 NO RMS Force 0.002496 0.000010 NO Maximum Displacement 0.257354 0.000060 NO RMS Displacement 0.110625 0.000040 NO Predicted change in Energy=-1.608352D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.260716 -0.938334 0.002988 2 13 0 -1.385901 2.025794 -0.641879 3 17 0 -3.649829 -1.624234 2.011699 4 17 0 -3.862543 -2.009939 -1.776263 5 17 0 -0.966155 -0.318056 -0.232721 6 35 0 -1.132097 2.498932 -2.871154 7 17 0 -3.743210 1.353549 -0.244511 8 35 0 -0.662644 3.300537 1.120616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.566068 0.000000 3 Cl 2.157959 5.048718 0.000000 4 Cl 2.162468 4.869058 3.813486 0.000000 5 Cl 2.388579 2.416036 3.734384 3.692432 0.000000 6 Br 4.960495 2.293021 6.868896 5.383683 3.863197 7 Cl 2.355161 2.483288 3.737164 3.697777 3.241363 8 Br 5.095793 2.292261 5.828437 6.843422 3.875288 6 7 8 6 Br 0.000000 7 Cl 3.876735 0.000000 8 Br 4.098437 3.891558 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 -2.391057 -0.045539 0.023163 2 13 0 1.174345 -0.007530 -0.034285 3 17 0 -3.510069 -1.890402 -0.009708 4 17 0 -3.298093 1.917187 -0.012336 5 17 0 -0.651977 -0.100014 -1.613280 6 35 0 2.082539 2.097614 0.004481 7 17 0 -0.668196 -0.099333 1.628043 8 35 0 2.317431 -1.994087 0.003185 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4598332 0.2551878 0.1863521 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 799.9257186331 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2121 LenP2D= 5741. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.27D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.000294 -0.000898 0.008822 Ang= 1.02 deg. ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=37452136. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.70597839 A.U. after 11 cycles NFock= 11 Conv=0.28D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2121 LenP2D= 5741. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.000733538 -0.002345277 -0.001109712 2 13 -0.004488739 -0.003144523 0.001084614 3 17 -0.000436764 -0.000503287 0.000034143 4 17 -0.000692755 -0.000874645 0.001029066 5 17 0.003834592 0.000529158 -0.000097464 6 35 0.000885429 0.001068830 -0.000227904 7 17 0.000916088 0.004451367 -0.000495789 8 35 0.000715686 0.000818378 -0.000216953 ------------------------------------------------------------------- Cartesian Forces: Max 0.004488739 RMS 0.001829535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003385032 RMS 0.001309716 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= -1.89D-03 DEPred=-1.61D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-01 DXNew= 1.4270D+00 1.1204D+00 Trust test= 1.18D+00 RLast= 3.73D-01 DXMaxT set to 1.12D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.03644 0.06582 0.08721 0.08882 Eigenvalues --- 0.10922 0.11614 0.11712 0.11820 0.12501 Eigenvalues --- 0.12610 0.12695 0.13313 0.17083 0.17684 Eigenvalues --- 0.17929 0.18715 0.21857 RFO step: Lambda=-5.14388031D-04 EMin= 2.64888805D-03 Quartic linear search produced a step of 0.46285. Iteration 1 RMS(Cart)= 0.06660343 RMS(Int)= 0.00178736 Iteration 2 RMS(Cart)= 0.00168477 RMS(Int)= 0.00077447 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00077447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07795 0.00027 0.01139 -0.00320 0.00819 4.08614 R2 4.08647 -0.00022 0.01051 -0.00691 0.00361 4.09008 R3 4.51376 0.00290 0.01678 0.01881 0.03553 4.54929 R4 4.45061 0.00339 0.02110 0.02751 0.04849 4.49910 R5 4.56565 0.00007 -0.03405 0.02787 -0.00605 4.55959 R6 4.33318 0.00054 0.00662 0.00706 0.01368 4.34686 R7 4.69273 -0.00225 -0.06561 -0.01050 -0.07607 4.61667 R8 4.33174 0.00051 0.00639 0.00685 0.01324 4.34498 A1 2.16300 -0.00206 -0.00544 -0.01679 -0.02228 2.14072 A2 1.92582 0.00016 0.00163 0.00045 0.00231 1.92813 A3 1.95001 -0.00018 0.00218 -0.00454 -0.00292 1.94709 A4 1.89109 0.00153 0.00632 0.01162 0.01835 1.90943 A5 1.91639 0.00115 0.00751 0.00652 0.01515 1.93154 A6 1.50447 0.00031 -0.01493 0.01393 -0.00274 1.50174 A7 1.92366 0.00058 -0.00124 0.00303 0.00120 1.92486 A8 1.44567 0.00195 0.01237 0.01906 0.03020 1.47587 A9 1.93314 -0.00007 -0.00072 -0.00029 -0.00068 1.93246 A10 1.89283 0.00115 -0.00063 0.01084 0.00977 1.90260 A11 2.21161 -0.00231 -0.00353 -0.02233 -0.02600 2.18561 A12 1.90395 0.00047 0.00005 0.00704 0.00769 1.91164 A13 1.67272 -0.00138 0.00238 -0.01988 -0.01909 1.65363 A14 1.65668 -0.00089 0.00921 -0.01221 -0.00484 1.65184 D1 -2.01316 -0.00007 0.04832 0.00762 0.05543 -1.95773 D2 1.85088 0.00125 0.04860 0.02000 0.06753 1.91841 D3 -0.06222 -0.00013 0.04517 0.00799 0.05146 -0.01076 D4 1.98726 0.00045 -0.04687 -0.00149 -0.04863 1.93863 D5 -1.82708 -0.00163 -0.04471 -0.02485 -0.06920 -1.89628 D6 0.06044 0.00016 -0.04281 -0.00720 -0.04982 0.01062 D7 -1.80946 -0.00170 -0.04427 -0.02531 -0.06989 -1.87935 D8 0.05934 0.00019 -0.04064 -0.00721 -0.04883 0.01051 D9 1.93987 0.00139 -0.03618 0.00715 -0.02967 1.91020 D10 -0.06009 -0.00019 0.04124 0.00736 0.04947 -0.01062 D11 1.84195 0.00101 0.04373 0.01626 0.06044 1.90239 D12 -1.97198 -0.00073 0.03808 0.00160 0.04007 -1.93190 Item Value Threshold Converged? Maximum Force 0.003385 0.000015 NO RMS Force 0.001310 0.000010 NO Maximum Displacement 0.158621 0.000060 NO RMS Displacement 0.066930 0.000040 NO Predicted change in Energy=-5.068234D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.256262 -0.942366 -0.007000 2 13 0 -1.405767 2.016290 -0.639811 3 17 0 -3.620119 -1.566571 2.031010 4 17 0 -3.916425 -2.093877 -1.716601 5 17 0 -0.947095 -0.328044 -0.299985 6 35 0 -1.086173 2.579710 -2.846982 7 17 0 -3.738734 1.368822 -0.313509 8 35 0 -0.692521 3.254286 1.161651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.546608 0.000000 3 Cl 2.162292 4.987337 0.000000 4 Cl 2.164377 4.935216 3.796108 0.000000 5 Cl 2.407381 2.412833 3.756667 3.733884 0.000000 6 Br 5.017949 2.300258 6.885298 5.579472 3.868018 7 Cl 2.380823 2.443035 3.758639 3.740391 3.266923 8 Br 5.054740 2.299264 5.706774 6.876099 3.877406 6 7 8 6 Br 0.000000 7 Cl 3.862747 0.000000 8 Br 4.084012 3.874336 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 -2.393857 -0.015617 0.019809 2 13 0 1.152463 -0.004139 -0.023894 3 17 0 -3.462328 -1.895359 -0.001266 4 17 0 -3.400491 1.900242 -0.006707 5 17 0 -0.644471 -0.022819 -1.633999 6 35 0 2.176816 2.055255 0.004144 7 17 0 -0.642819 -0.022616 1.632923 8 35 0 2.242898 -2.028221 0.001768 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4608715 0.2529461 0.1857144 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 797.9132453912 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2118 LenP2D= 5742. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.28D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000007 -0.000560 0.005722 Ang= -0.66 deg. ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=37452136. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.70652516 A.U. after 10 cycles NFock= 10 Conv=0.72D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2118 LenP2D= 5742. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.000187625 -0.002242237 -0.000589700 2 13 -0.000910100 0.000441210 -0.000385979 3 17 0.000063307 0.000479796 -0.000966067 4 17 0.000062831 0.000575931 0.001256591 5 17 -0.000023963 -0.000104073 0.000391093 6 35 0.000516625 0.000397544 0.000852314 7 17 0.000240733 0.000487848 0.000257923 8 35 0.000238193 -0.000036019 -0.000816176 ------------------------------------------------------------------- Cartesian Forces: Max 0.002242237 RMS 0.000709080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001470135 RMS 0.000629521 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -5.47D-04 DEPred=-5.07D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 1.8843D+00 6.6317D-01 Trust test= 1.08D+00 RLast= 2.21D-01 DXMaxT set to 1.12D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00272 0.03283 0.06515 0.08220 0.08883 Eigenvalues --- 0.10965 0.11393 0.12143 0.12318 0.12547 Eigenvalues --- 0.12592 0.12880 0.13207 0.17080 0.17535 Eigenvalues --- 0.17763 0.19446 0.22312 RFO step: Lambda=-8.60496908D-05 EMin= 2.72211170D-03 Quartic linear search produced a step of 0.16364. Iteration 1 RMS(Cart)= 0.02501520 RMS(Int)= 0.00023647 Iteration 2 RMS(Cart)= 0.00024157 RMS(Int)= 0.00008488 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08614 -0.00106 0.00134 -0.00644 -0.00510 4.08104 R2 4.09008 -0.00132 0.00059 -0.00785 -0.00726 4.08282 R3 4.54929 0.00008 0.00581 -0.00015 0.00566 4.55496 R4 4.49910 0.00073 0.00794 0.00595 0.01387 4.51298 R5 4.55959 0.00053 -0.00099 0.00403 0.00305 4.56265 R6 4.34686 -0.00065 0.00224 -0.00542 -0.00318 4.34367 R7 4.61667 -0.00008 -0.01245 -0.00512 -0.01757 4.59910 R8 4.34498 -0.00059 0.00217 -0.00467 -0.00250 4.34248 A1 2.14072 -0.00026 -0.00365 0.00040 -0.00326 2.13746 A2 1.92813 0.00007 0.00038 0.00048 0.00088 1.92901 A3 1.94709 -0.00048 -0.00048 -0.00391 -0.00445 1.94263 A4 1.90943 0.00092 0.00300 0.00583 0.00885 1.91828 A5 1.93154 0.00030 0.00248 0.00074 0.00335 1.93488 A6 1.50174 -0.00059 -0.00045 -0.00486 -0.00549 1.49625 A7 1.92486 0.00055 0.00020 0.00141 0.00152 1.92638 A8 1.47587 -0.00050 0.00494 -0.00334 0.00146 1.47733 A9 1.93246 0.00000 -0.00011 -0.00111 -0.00122 1.93124 A10 1.90260 0.00124 0.00160 0.00724 0.00878 1.91138 A11 2.18561 -0.00147 -0.00425 -0.00666 -0.01096 2.17465 A12 1.91164 0.00064 0.00126 0.00433 0.00564 1.91728 A13 1.65363 0.00055 -0.00312 0.00381 0.00054 1.65417 A14 1.65184 0.00054 -0.00079 0.00457 0.00357 1.65541 D1 -1.95773 0.00050 0.00907 0.01467 0.02368 -1.93404 D2 1.91841 -0.00007 0.01105 0.00813 0.01905 1.93746 D3 -0.01076 -0.00023 0.00842 0.00871 0.01693 0.00617 D4 1.93863 0.00003 -0.00796 -0.01027 -0.01826 1.92037 D5 -1.89628 -0.00055 -0.01132 -0.01304 -0.02435 -1.92062 D6 0.01062 0.00023 -0.00815 -0.00858 -0.01675 -0.00612 D7 -1.87935 -0.00092 -0.01144 -0.01503 -0.02649 -1.90584 D8 0.01051 0.00023 -0.00799 -0.00848 -0.01657 -0.00607 D9 1.91020 0.00073 -0.00485 -0.00510 -0.01004 1.90016 D10 -0.01062 -0.00023 0.00809 0.00858 0.01674 0.00612 D11 1.90239 0.00022 0.00989 0.00912 0.01906 1.92145 D12 -1.93190 -0.00008 0.00656 0.01078 0.01737 -1.91454 Item Value Threshold Converged? Maximum Force 0.001470 0.000015 NO RMS Force 0.000630 0.000010 NO Maximum Displacement 0.063502 0.000060 NO RMS Displacement 0.024964 0.000040 NO Predicted change in Energy=-5.410092D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.255572 -0.950530 -0.010120 2 13 0 -1.412689 2.018291 -0.641505 3 17 0 -3.608809 -1.544544 2.035905 4 17 0 -3.936896 -2.122739 -1.692273 5 17 0 -0.947731 -0.329510 -0.323376 6 35 0 -1.063388 2.613314 -2.834077 7 17 0 -3.737382 1.365614 -0.336716 8 35 0 -0.700630 3.238354 1.170936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.550881 0.000000 3 Cl 2.159595 4.968426 0.000000 4 Cl 2.160537 4.962244 3.786987 0.000000 5 Cl 2.410379 2.414449 3.758172 3.744951 0.000000 6 Br 5.047909 2.298573 6.890840 5.656055 3.870040 7 Cl 2.388164 2.433738 3.756977 3.747793 3.264319 8 Br 5.046718 2.297939 5.664079 6.885688 3.876040 6 7 8 6 Br 0.000000 7 Cl 3.865723 0.000000 8 Br 4.069693 3.873246 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 -2.402053 -0.002849 0.014693 2 13 0 1.148694 -0.001827 -0.016148 3 17 0 -3.445455 -1.893599 -0.000333 4 17 0 -3.437365 1.893376 -0.004713 5 17 0 -0.643633 0.005122 -1.633888 6 35 0 2.216952 2.033334 0.003373 7 17 0 -0.643459 0.004901 1.630431 8 35 0 2.216824 -2.036358 0.001298 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4633898 0.2516900 0.1853986 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 797.7874468016 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2119 LenP2D= 5743. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.29D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000026 0.000037 0.002370 Ang= -0.27 deg. ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=37452136. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.70659883 A.U. after 10 cycles NFock= 10 Conv=0.28D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2119 LenP2D= 5743. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 0.000541455 -0.000896019 -0.000515575 2 13 -0.000386640 0.000352885 -0.000401024 3 17 0.000013171 0.000285271 -0.000214955 4 17 -0.000053060 0.000245767 0.000362748 5 17 -0.000527582 -0.000426940 0.000446830 6 35 0.000366114 0.000321849 0.000316764 7 17 -0.000189142 -0.000010030 0.000328267 8 35 0.000235684 0.000127218 -0.000323055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000896019 RMS 0.000378441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000966564 RMS 0.000374996 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -7.37D-05 DEPred=-5.41D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 7.40D-02 DXNew= 1.8843D+00 2.2200D-01 Trust test= 1.36D+00 RLast= 7.40D-02 DXMaxT set to 1.12D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00297 0.03209 0.05913 0.07431 0.08884 Eigenvalues --- 0.11052 0.11341 0.11925 0.12185 0.12351 Eigenvalues --- 0.12505 0.12581 0.13563 0.16270 0.17093 Eigenvalues --- 0.17659 0.18803 0.20888 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.53781800D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.56804 -0.56804 Iteration 1 RMS(Cart)= 0.00963773 RMS(Int)= 0.00005151 Iteration 2 RMS(Cart)= 0.00005011 RMS(Int)= 0.00002298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08104 -0.00028 -0.00290 0.00088 -0.00202 4.07902 R2 4.08282 -0.00040 -0.00412 0.00032 -0.00381 4.07902 R3 4.55496 -0.00050 0.00322 -0.00462 -0.00140 4.55355 R4 4.51298 0.00024 0.00788 0.00303 0.01091 4.52389 R5 4.56265 0.00054 0.00173 0.00809 0.00983 4.57248 R6 4.34367 -0.00016 -0.00181 0.00039 -0.00142 4.34226 R7 4.59910 0.00030 -0.00998 0.00458 -0.00540 4.59370 R8 4.34248 -0.00011 -0.00142 0.00097 -0.00046 4.34202 A1 2.13746 0.00008 -0.00185 0.00004 -0.00184 2.13562 A2 1.92901 -0.00006 0.00050 -0.00045 0.00003 1.92904 A3 1.94263 -0.00044 -0.00253 -0.00345 -0.00601 1.93663 A4 1.91828 0.00051 0.00503 0.00335 0.00837 1.92665 A5 1.93488 0.00005 0.00190 -0.00044 0.00148 1.93636 A6 1.49625 -0.00021 -0.00312 0.00155 -0.00160 1.49465 A7 1.92638 0.00041 0.00086 0.00167 0.00250 1.92888 A8 1.47733 -0.00043 0.00083 -0.00133 -0.00054 1.47678 A9 1.93124 0.00000 -0.00069 -0.00049 -0.00119 1.93004 A10 1.91138 0.00084 0.00499 0.00511 0.01007 1.92145 A11 2.17465 -0.00097 -0.00622 -0.00569 -0.01196 2.16269 A12 1.91728 0.00040 0.00321 0.00267 0.00589 1.92317 A13 1.65417 0.00038 0.00031 0.00044 0.00071 1.65488 A14 1.65541 0.00026 0.00203 -0.00055 0.00144 1.65684 D1 -1.93404 0.00036 0.01345 -0.00664 0.00681 -1.92724 D2 1.93746 -0.00020 0.01082 -0.00951 0.00127 1.93874 D3 0.00617 -0.00020 0.00962 -0.00979 -0.00021 0.00596 D4 1.92037 0.00002 -0.01037 0.00960 -0.00077 1.91959 D5 -1.92062 -0.00027 -0.01383 0.00556 -0.00826 -1.92888 D6 -0.00612 0.00020 -0.00951 0.00971 0.00019 -0.00594 D7 -1.90584 -0.00055 -0.01505 0.00460 -0.01045 -1.91629 D8 -0.00607 0.00020 -0.00941 0.00962 0.00019 -0.00588 D9 1.90016 0.00047 -0.00570 0.01198 0.00624 1.90640 D10 0.00612 -0.00020 0.00951 -0.00972 -0.00020 0.00592 D11 1.92145 0.00011 0.01083 -0.00827 0.00256 1.92401 D12 -1.91454 -0.00007 0.00986 -0.00882 0.00107 -1.91347 Item Value Threshold Converged? Maximum Force 0.000967 0.000015 NO RMS Force 0.000375 0.000010 NO Maximum Displacement 0.028390 0.000060 NO RMS Displacement 0.009624 0.000040 NO Predicted change in Energy=-2.712405D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.253719 -0.958421 -0.012677 2 13 0 -1.419005 2.021066 -0.642633 3 17 0 -3.608460 -1.541542 2.035094 4 17 0 -3.946621 -2.133785 -1.685288 5 17 0 -0.948281 -0.331035 -0.325235 6 35 0 -1.050772 2.628337 -2.827951 7 17 0 -3.739267 1.363015 -0.338433 8 35 0 -0.696971 3.240614 1.165898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.555329 0.000000 3 Cl 2.158526 4.965492 0.000000 4 Cl 2.158523 4.973808 3.782373 0.000000 5 Cl 2.409637 2.419650 3.756731 3.753624 0.000000 6 Br 5.063949 2.297822 6.897743 5.689414 3.877110 7 Cl 2.393938 2.430882 3.753291 3.752949 3.264902 8 Br 5.055481 2.297697 5.665799 6.897365 3.878570 6 7 8 6 Br 0.000000 7 Cl 3.876435 0.000000 8 Br 4.055969 3.878654 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 -2.409922 0.001644 0.008430 2 13 0 1.145368 -0.000012 -0.008181 3 17 0 -3.445431 -1.892261 -0.000345 4 17 0 -3.455308 1.890098 -0.003080 5 17 0 -0.646709 0.008143 -1.633942 6 35 0 2.232520 2.024335 0.002210 7 17 0 -0.649721 0.007751 1.630959 8 35 0 2.218653 -2.031610 0.000810 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4655061 0.2502320 0.1849489 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 797.3701765995 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2119 LenP2D= 5739. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.30D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000091 0.000313 Ang= -0.04 deg. ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=37452136. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.70663305 A.U. after 9 cycles NFock= 9 Conv=0.90D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2119 LenP2D= 5739. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 0.000763948 -0.000039698 -0.000179288 2 13 -0.000133344 0.000125938 -0.000138875 3 17 0.000011151 0.000138311 0.000113312 4 17 -0.000053895 0.000072550 -0.000134254 5 17 -0.000849991 -0.000264706 0.000235383 6 35 0.000123234 0.000112573 0.000028828 7 17 0.000046226 -0.000218614 0.000126965 8 35 0.000092671 0.000073645 -0.000052071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000849991 RMS 0.000265202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000778257 RMS 0.000200496 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -3.42D-05 DEPred=-2.71D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-02 DXNew= 1.8843D+00 9.2182D-02 Trust test= 1.26D+00 RLast= 3.07D-02 DXMaxT set to 1.12D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00298 0.02822 0.05286 0.07658 0.08884 Eigenvalues --- 0.10274 0.11263 0.11428 0.12198 0.12339 Eigenvalues --- 0.12484 0.12608 0.13816 0.15305 0.17085 Eigenvalues --- 0.17598 0.20195 0.20648 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-4.38869894D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56462 -0.77913 0.21451 Iteration 1 RMS(Cart)= 0.00487625 RMS(Int)= 0.00001482 Iteration 2 RMS(Cart)= 0.00001469 RMS(Int)= 0.00000988 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07902 0.00007 -0.00005 -0.00031 -0.00035 4.07867 R2 4.07902 0.00008 -0.00059 -0.00017 -0.00077 4.07825 R3 4.55355 -0.00078 -0.00201 -0.00657 -0.00857 4.54498 R4 4.52389 -0.00010 0.00319 -0.00061 0.00257 4.52646 R5 4.57248 0.00017 0.00489 0.00015 0.00504 4.57752 R6 4.34226 0.00002 -0.00012 -0.00062 -0.00073 4.34152 R7 4.59370 0.00005 0.00072 -0.00438 -0.00366 4.59004 R8 4.34202 0.00003 0.00028 -0.00070 -0.00042 4.34160 A1 2.13562 0.00026 -0.00034 0.00198 0.00163 2.13726 A2 1.92904 -0.00005 -0.00017 0.00006 -0.00012 1.92892 A3 1.93663 -0.00022 -0.00244 -0.00119 -0.00362 1.93301 A4 1.92665 0.00011 0.00283 0.00062 0.00345 1.93009 A5 1.93636 -0.00013 0.00012 -0.00117 -0.00108 1.93529 A6 1.49465 -0.00009 0.00027 -0.00142 -0.00115 1.49350 A7 1.92888 0.00015 0.00108 0.00031 0.00139 1.93027 A8 1.47678 -0.00031 -0.00062 -0.00200 -0.00260 1.47418 A9 1.93004 0.00003 -0.00041 -0.00003 -0.00044 1.92960 A10 1.92145 0.00029 0.00381 0.00127 0.00508 1.92654 A11 2.16269 -0.00030 -0.00440 -0.00069 -0.00510 2.15760 A12 1.92317 0.00016 0.00211 0.00078 0.00288 1.92605 A13 1.65488 0.00027 0.00029 0.00188 0.00217 1.65705 A14 1.65684 0.00014 0.00005 0.00155 0.00161 1.65845 D1 -1.92724 0.00020 -0.00124 0.00078 -0.00045 -1.92768 D2 1.93874 -0.00023 -0.00337 -0.00277 -0.00612 1.93262 D3 0.00596 -0.00007 -0.00375 -0.00102 -0.00475 0.00121 D4 1.91959 -0.00003 0.00348 0.00046 0.00395 1.92354 D5 -1.92888 -0.00001 0.00056 0.00096 0.00153 -1.92736 D6 -0.00594 0.00006 0.00370 0.00101 0.00473 -0.00121 D7 -1.91629 -0.00014 -0.00022 0.00036 0.00015 -1.91614 D8 -0.00588 0.00006 0.00366 0.00100 0.00468 -0.00120 D9 1.90640 0.00012 0.00568 0.00111 0.00680 1.91320 D10 0.00592 -0.00007 -0.00371 -0.00102 -0.00472 0.00120 D11 1.92401 -0.00001 -0.00264 -0.00136 -0.00400 1.92001 D12 -1.91347 0.00000 -0.00312 -0.00030 -0.00341 -1.91688 Item Value Threshold Converged? Maximum Force 0.000778 0.000015 NO RMS Force 0.000200 0.000010 NO Maximum Displacement 0.011748 0.000060 NO RMS Displacement 0.004870 0.000040 NO Predicted change in Energy=-7.620649D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.251869 -0.962609 -0.013342 2 13 0 -1.422137 2.022619 -0.642941 3 17 0 -3.610523 -1.544288 2.033960 4 17 0 -3.947446 -2.132099 -1.688435 5 17 0 -0.951382 -0.331432 -0.319748 6 35 0 -1.048383 2.629124 -2.827126 7 17 0 -3.738574 1.360799 -0.333274 8 35 0 -0.692781 3.246135 1.159681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.557513 0.000000 3 Cl 2.158339 4.967662 0.000000 4 Cl 2.158118 4.973120 3.783552 0.000000 5 Cl 2.405100 2.422318 3.752598 3.753945 0.000000 6 Br 5.066880 2.297434 6.900151 5.689501 3.880882 7 Cl 2.395300 2.428946 3.749630 3.752389 3.260715 8 Br 5.063441 2.297476 5.676772 6.901450 3.880022 6 7 8 6 Br 0.000000 7 Cl 3.881375 0.000000 8 Br 4.049911 3.880755 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 -2.413500 0.001397 0.004551 2 13 0 1.144002 0.000431 -0.004272 3 17 0 -3.448929 -1.892353 -0.000405 4 17 0 -3.455665 1.891192 -0.001655 5 17 0 -0.650476 0.002533 -1.631375 6 35 0 2.232291 2.023745 0.001291 7 17 0 -0.653521 0.002206 1.629339 8 35 0 2.226266 -2.026162 0.000594 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4664778 0.2497677 0.1847828 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 797.4592755142 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2119 LenP2D= 5738. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.30D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000001 -0.000360 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=37452136. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.70664427 A.U. after 9 cycles NFock= 9 Conv=0.35D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2119 LenP2D= 5738. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 0.000578755 0.000150092 0.000019794 2 13 -0.000080482 0.000018767 0.000025400 3 17 -0.000020827 0.000013922 0.000155930 4 17 -0.000049944 -0.000014491 -0.000198475 5 17 -0.000433556 -0.000228627 0.000050754 6 35 0.000023983 0.000013464 -0.000098163 7 17 -0.000063625 -0.000007709 -0.000028674 8 35 0.000045696 0.000054583 0.000073434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578755 RMS 0.000170903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000471628 RMS 0.000107924 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= -1.12D-05 DEPred=-7.62D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 1.8843D+00 6.3305D-02 Trust test= 1.47D+00 RLast= 2.11D-02 DXMaxT set to 1.12D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00290 0.02659 0.04226 0.07831 0.08465 Eigenvalues --- 0.08885 0.11365 0.11481 0.12172 0.12308 Eigenvalues --- 0.12466 0.12616 0.13456 0.16473 0.17082 Eigenvalues --- 0.17700 0.20024 0.21928 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.32264361D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46429 -0.43022 -0.16226 0.12819 Iteration 1 RMS(Cart)= 0.00187730 RMS(Int)= 0.00000657 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000636 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07867 0.00015 0.00042 0.00027 0.00069 4.07937 R2 4.07825 0.00018 0.00045 0.00033 0.00078 4.07903 R3 4.54498 -0.00047 -0.00475 -0.00306 -0.00782 4.53716 R4 4.52646 0.00000 -0.00021 0.00101 0.00080 4.52726 R5 4.57752 0.00009 0.00228 0.00205 0.00433 4.58185 R6 4.34152 0.00010 0.00002 0.00038 0.00040 4.34192 R7 4.59004 0.00000 0.00037 -0.00070 -0.00033 4.58971 R8 4.34160 0.00010 0.00011 0.00043 0.00054 4.34214 A1 2.13726 0.00015 0.00111 0.00019 0.00130 2.13856 A2 1.92892 0.00001 -0.00017 0.00037 0.00020 1.92912 A3 1.93301 -0.00006 -0.00131 -0.00033 -0.00163 1.93138 A4 1.93009 -0.00005 0.00075 0.00001 0.00077 1.93086 A5 1.93529 -0.00016 -0.00088 -0.00093 -0.00182 1.93347 A6 1.49350 0.00010 0.00012 0.00091 0.00102 1.49452 A7 1.93027 -0.00004 0.00054 -0.00036 0.00018 1.93045 A8 1.47418 -0.00002 -0.00141 0.00021 -0.00119 1.47299 A9 1.92960 0.00001 -0.00009 -0.00005 -0.00012 1.92948 A10 1.92654 0.00000 0.00158 0.00025 0.00184 1.92838 A11 2.15760 0.00000 -0.00137 -0.00035 -0.00172 2.15588 A12 1.92605 0.00004 0.00082 0.00051 0.00131 1.92737 A13 1.65705 0.00001 0.00096 -0.00041 0.00055 1.65760 A14 1.65845 -0.00008 0.00034 -0.00072 -0.00038 1.65807 D1 -1.92768 0.00005 -0.00301 0.00357 0.00056 -1.92712 D2 1.93262 -0.00011 -0.00524 0.00292 -0.00231 1.93031 D3 0.00121 0.00002 -0.00438 0.00358 -0.00079 0.00042 D4 1.92354 0.00002 0.00415 -0.00285 0.00129 1.92483 D5 -1.92736 0.00001 0.00355 -0.00387 -0.00031 -1.92767 D6 -0.00121 -0.00002 0.00435 -0.00357 0.00079 -0.00042 D7 -1.91614 -0.00001 0.00311 -0.00387 -0.00075 -1.91689 D8 -0.00120 -0.00002 0.00430 -0.00353 0.00078 -0.00042 D9 1.91320 0.00002 0.00466 -0.00292 0.00175 1.91495 D10 0.00120 0.00002 -0.00434 0.00355 -0.00079 0.00042 D11 1.92001 -0.00003 -0.00421 0.00325 -0.00096 1.91905 D12 -1.91688 0.00001 -0.00377 0.00350 -0.00026 -1.91714 Item Value Threshold Converged? Maximum Force 0.000472 0.000015 NO RMS Force 0.000108 0.000010 NO Maximum Displacement 0.003906 0.000060 NO RMS Displacement 0.001877 0.000040 NO Predicted change in Energy=-2.497838D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.249959 -0.963788 -0.013337 2 13 0 -1.423826 2.023103 -0.643008 3 17 0 -3.610211 -1.543945 2.034504 4 17 0 -3.947366 -2.130500 -1.690137 5 17 0 -0.953449 -0.333173 -0.318291 6 35 0 -1.047172 2.629440 -2.826961 7 17 0 -3.739453 1.359614 -0.332237 8 35 0 -0.691660 3.247498 1.158241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.557072 0.000000 3 Cl 2.158707 4.967211 0.000000 4 Cl 2.158530 4.971635 3.785587 0.000000 5 Cl 2.400964 2.424610 3.749666 3.751784 0.000000 6 Br 5.067548 2.297644 6.900736 5.688631 3.883206 7 Cl 2.395725 2.428770 3.748176 3.750735 3.259991 8 Br 5.064821 2.297761 5.678354 6.901864 3.881995 6 7 8 6 Br 0.000000 7 Cl 3.883875 0.000000 8 Br 4.048484 3.882611 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 -2.413835 0.001315 0.002384 2 13 0 1.143234 0.000491 -0.002453 3 17 0 -3.448894 -1.893061 -0.000495 4 17 0 -3.454305 1.892522 -0.000760 5 17 0 -0.653557 0.001518 -1.630420 6 35 0 2.232821 2.023350 0.000626 7 17 0 -0.655495 0.001306 1.629570 8 35 0 2.227924 -2.025131 0.000422 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4665940 0.2496969 0.1847510 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 797.5177813081 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2119 LenP2D= 5739. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.30D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000032 -0.000030 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=37452136. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.70664760 A.U. after 8 cycles NFock= 8 Conv=0.65D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2119 LenP2D= 5739. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 0.000241440 0.000003715 0.000079170 2 13 -0.000079716 0.000009348 0.000061700 3 17 -0.000024515 -0.000019181 0.000054957 4 17 -0.000020594 -0.000006764 -0.000086159 5 17 -0.000115518 -0.000047036 -0.000028131 6 35 -0.000024029 -0.000052884 -0.000048400 7 17 0.000027622 0.000133785 -0.000074156 8 35 -0.000004689 -0.000020983 0.000041019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241440 RMS 0.000075021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147370 RMS 0.000059771 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= -3.33D-06 DEPred=-2.50D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 1.8843D+00 3.2308D-02 Trust test= 1.33D+00 RLast= 1.08D-02 DXMaxT set to 1.12D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00297 0.02186 0.04484 0.07489 0.07974 Eigenvalues --- 0.08885 0.11362 0.11522 0.12159 0.12290 Eigenvalues --- 0.12478 0.12583 0.13225 0.17073 0.17400 Eigenvalues --- 0.18068 0.18663 0.21552 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.47901664D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32892 -0.27138 -0.18456 0.17201 -0.04499 Iteration 1 RMS(Cart)= 0.00172886 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07937 0.00006 0.00024 0.00022 0.00045 4.07982 R2 4.07903 0.00008 0.00037 0.00019 0.00056 4.07959 R3 4.53716 -0.00015 -0.00263 -0.00082 -0.00345 4.53371 R4 4.52726 0.00010 -0.00035 0.00160 0.00125 4.52851 R5 4.58185 -0.00001 0.00060 0.00048 0.00108 4.58293 R6 4.34192 0.00003 0.00013 0.00009 0.00021 4.34213 R7 4.58971 -0.00010 -0.00042 -0.00207 -0.00250 4.58721 R8 4.34214 0.00002 0.00010 0.00004 0.00014 4.34227 A1 2.13856 0.00003 0.00061 -0.00011 0.00050 2.13906 A2 1.92912 0.00004 0.00009 0.00041 0.00050 1.92962 A3 1.93138 0.00001 -0.00018 -0.00011 -0.00029 1.93108 A4 1.93086 -0.00005 -0.00021 0.00023 0.00001 1.93088 A5 1.93347 -0.00009 -0.00070 -0.00038 -0.00107 1.93240 A6 1.49452 0.00005 0.00023 0.00002 0.00024 1.49477 A7 1.93045 -0.00010 -0.00011 -0.00048 -0.00059 1.92987 A8 1.47299 0.00006 -0.00041 0.00049 0.00008 1.47307 A9 1.92948 -0.00003 0.00003 -0.00030 -0.00027 1.92921 A10 1.92838 -0.00008 0.00001 0.00008 0.00009 1.92847 A11 2.15588 0.00012 0.00017 0.00009 0.00026 2.15614 A12 1.92737 -0.00001 0.00010 0.00025 0.00036 1.92773 A13 1.65760 -0.00004 0.00024 -0.00027 -0.00003 1.65757 A14 1.65807 -0.00007 -0.00005 -0.00023 -0.00029 1.65778 D1 -1.92712 -0.00001 0.00036 -0.00115 -0.00080 -1.92791 D2 1.93031 -0.00005 -0.00042 -0.00163 -0.00205 1.92826 D3 0.00042 0.00003 0.00025 -0.00124 -0.00099 -0.00057 D4 1.92483 0.00004 -0.00007 0.00168 0.00160 1.92643 D5 -1.92767 0.00001 -0.00006 0.00101 0.00095 -1.92672 D6 -0.00042 -0.00003 -0.00025 0.00124 0.00099 0.00057 D7 -1.91689 0.00003 -0.00010 0.00098 0.00087 -1.91602 D8 -0.00042 -0.00003 -0.00024 0.00123 0.00098 0.00056 D9 1.91495 -0.00002 -0.00028 0.00166 0.00138 1.91633 D10 0.00042 0.00003 0.00025 -0.00123 -0.00098 -0.00056 D11 1.91905 -0.00005 -0.00002 -0.00156 -0.00158 1.91747 D12 -1.91714 0.00004 0.00036 -0.00109 -0.00073 -1.91787 Item Value Threshold Converged? Maximum Force 0.000147 0.000015 NO RMS Force 0.000060 0.000010 NO Maximum Displacement 0.004542 0.000060 NO RMS Displacement 0.001729 0.000040 NO Predicted change in Energy=-5.898494D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.248764 -0.963887 -0.013104 2 13 0 -1.424785 2.023170 -0.642757 3 17 0 -3.610850 -1.545044 2.034383 4 17 0 -3.946252 -2.128135 -1.691967 5 17 0 -0.953944 -0.333416 -0.316701 6 35 0 -1.048362 2.627037 -2.827554 7 17 0 -3.739030 1.360175 -0.330960 8 35 0 -0.691109 3.248350 1.157434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.556104 0.000000 3 Cl 2.158947 4.967707 0.000000 4 Cl 2.158828 4.969102 3.786577 0.000000 5 Cl 2.399138 2.425181 3.748972 3.750503 0.000000 6 Br 5.065336 2.297757 6.900074 5.683219 3.882985 7 Cl 2.396385 2.427449 3.748543 3.750145 3.259625 8 Br 5.065047 2.297832 5.680718 6.900843 3.882165 6 7 8 6 Br 0.000000 7 Cl 3.882990 0.000000 8 Br 4.048924 3.882054 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 -2.413196 0.000499 0.001465 2 13 0 1.142907 0.000266 -0.001640 3 17 0 -3.449735 -1.893342 -0.000319 4 17 0 -3.451507 1.893235 -0.000253 5 17 0 -0.654233 -0.000234 -1.630072 6 35 0 2.230196 2.024490 0.000307 7 17 0 -0.654791 -0.000360 1.629553 8 35 0 2.229470 -2.024434 0.000288 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4664945 0.2498202 0.1847972 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 797.5935512852 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2119 LenP2D= 5738. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.30D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000040 -0.000141 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=37452136. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.70664849 A.U. after 8 cycles NFock= 8 Conv=0.47D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2119 LenP2D= 5738. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 0.000076298 -0.000083123 0.000084248 2 13 -0.000016616 0.000071214 0.000036943 3 17 -0.000018063 -0.000009733 -0.000018629 4 17 -0.000004280 0.000014146 -0.000008080 5 17 0.000020203 -0.000029805 -0.000037359 6 35 -0.000018219 -0.000049786 -0.000022163 7 17 -0.000033962 0.000117075 -0.000057259 8 35 -0.000005360 -0.000029989 0.000022300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117075 RMS 0.000047060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106736 RMS 0.000040406 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= -8.85D-07 DEPred=-5.90D-07 R= 1.50D+00 Trust test= 1.50D+00 RLast= 6.47D-03 DXMaxT set to 1.12D+00 ITU= 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00313 0.01955 0.04193 0.06759 0.07953 Eigenvalues --- 0.08886 0.11377 0.11593 0.11869 0.12161 Eigenvalues --- 0.12364 0.12482 0.12985 0.14590 0.17085 Eigenvalues --- 0.17520 0.20066 0.21560 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.74454350D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.77357 -0.68284 -0.31519 0.29356 -0.06910 Iteration 1 RMS(Cart)= 0.00081560 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07982 -0.00001 0.00035 -0.00029 0.00006 4.07988 R2 4.07959 0.00000 0.00042 -0.00019 0.00023 4.07982 R3 4.53371 -0.00001 -0.00155 -0.00033 -0.00188 4.53183 R4 4.52851 0.00011 0.00121 0.00066 0.00187 4.53038 R5 4.58293 0.00002 0.00078 0.00050 0.00127 4.58420 R6 4.34213 0.00001 0.00027 -0.00010 0.00017 4.34230 R7 4.58721 -0.00002 -0.00151 0.00016 -0.00135 4.58586 R8 4.34227 0.00000 0.00022 -0.00017 0.00005 4.34232 A1 2.13906 -0.00001 0.00001 0.00013 0.00014 2.13920 A2 1.92962 0.00005 0.00044 0.00033 0.00077 1.93039 A3 1.93108 0.00002 0.00002 -0.00004 -0.00002 1.93107 A4 1.93088 -0.00002 -0.00011 0.00001 -0.00011 1.93077 A5 1.93240 -0.00005 -0.00065 -0.00040 -0.00105 1.93134 A6 1.49477 0.00003 0.00043 -0.00012 0.00031 1.49508 A7 1.92987 -0.00008 -0.00058 -0.00042 -0.00100 1.92887 A8 1.47307 0.00005 0.00050 -0.00018 0.00032 1.47339 A9 1.92921 -0.00003 -0.00020 -0.00026 -0.00047 1.92874 A10 1.92847 -0.00005 -0.00021 -0.00005 -0.00026 1.92821 A11 2.15614 0.00010 0.00036 0.00052 0.00087 2.15701 A12 1.92773 0.00000 0.00016 0.00013 0.00029 1.92801 A13 1.65757 -0.00003 -0.00041 0.00022 -0.00019 1.65739 A14 1.65778 -0.00005 -0.00052 0.00007 -0.00045 1.65733 D1 -1.92791 -0.00001 0.00001 0.00042 0.00042 -1.92749 D2 1.92826 -0.00002 -0.00033 -0.00012 -0.00045 1.92781 D3 -0.00057 0.00003 0.00021 0.00035 0.00057 0.00000 D4 1.92643 0.00004 0.00042 -0.00004 0.00038 1.92681 D5 -1.92672 -0.00001 -0.00021 -0.00029 -0.00050 -1.92722 D6 0.00057 -0.00003 -0.00021 -0.00035 -0.00057 0.00000 D7 -1.91602 0.00002 -0.00015 -0.00022 -0.00037 -1.91639 D8 0.00056 -0.00003 -0.00021 -0.00035 -0.00056 0.00000 D9 1.91633 -0.00001 0.00014 -0.00029 -0.00015 1.91618 D10 -0.00056 0.00003 0.00021 0.00035 0.00056 0.00000 D11 1.91747 -0.00005 -0.00023 -0.00016 -0.00040 1.91707 D12 -1.91787 0.00004 0.00025 0.00069 0.00094 -1.91694 Item Value Threshold Converged? Maximum Force 0.000107 0.000015 NO RMS Force 0.000040 0.000010 NO Maximum Displacement 0.002147 0.000060 NO RMS Displacement 0.000816 0.000040 NO Predicted change in Energy=-2.971577D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.247706 -0.963924 -0.012784 2 13 0 -1.425527 2.023560 -0.642612 3 17 0 -3.610803 -1.544884 2.034614 4 17 0 -3.945910 -2.127220 -1.692164 5 17 0 -0.953961 -0.333642 -0.317037 6 35 0 -1.048726 2.625901 -2.827860 7 17 0 -3.739177 1.360790 -0.331493 8 35 0 -0.691285 3.247668 1.158109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.555570 0.000000 3 Cl 2.158979 4.967571 0.000000 4 Cl 2.158949 4.968185 3.786856 0.000000 5 Cl 2.398143 2.425855 3.749157 3.749620 0.000000 6 Br 5.064287 2.297847 6.899517 5.681165 3.882281 7 Cl 2.397376 2.426733 3.749384 3.749717 3.260174 8 Br 5.063969 2.297857 5.679824 6.899714 3.882117 6 7 8 6 Br 0.000000 7 Cl 3.882123 0.000000 8 Br 4.049976 3.881863 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 -2.412527 0.000187 0.000608 2 13 0 1.143043 0.000072 -0.000761 3 17 0 -3.449481 -1.893465 -0.000193 4 17 0 -3.450235 1.893391 -0.000004 5 17 0 -0.654169 0.000143 -1.630118 6 35 0 2.229407 2.024896 0.000055 7 17 0 -0.654030 0.000109 1.630056 8 35 0 2.228817 -2.025079 0.000128 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4663071 0.2499348 0.1848389 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 797.6083751577 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2119 LenP2D= 5738. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.30D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000020 0.000018 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=37452136. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.70664897 A.U. after 8 cycles NFock= 8 Conv=0.40D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2119 LenP2D= 5738. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.000016123 -0.000078999 0.000031854 2 13 0.000004100 0.000067562 -0.000002786 3 17 -0.000008164 0.000000114 -0.000031813 4 17 0.000001143 0.000013769 0.000023503 5 17 0.000045709 0.000000294 -0.000013188 6 35 -0.000008377 -0.000028440 0.000006036 7 17 -0.000012612 0.000051222 -0.000015590 8 35 -0.000005677 -0.000025522 0.000001983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078999 RMS 0.000029453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054746 RMS 0.000020953 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= -4.85D-07 DEPred=-2.97D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 4.26D-03 DXMaxT set to 1.12D+00 ITU= 0 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00308 0.01705 0.04212 0.06217 0.07944 Eigenvalues --- 0.08883 0.09545 0.11459 0.12139 0.12211 Eigenvalues --- 0.12405 0.12526 0.12847 0.13737 0.17085 Eigenvalues --- 0.17714 0.20321 0.21748 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.84428408D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.89335 -1.17715 0.09664 0.29118 -0.10402 Iteration 1 RMS(Cart)= 0.00055349 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07988 -0.00003 -0.00024 0.00003 -0.00021 4.07967 R2 4.07982 -0.00003 -0.00018 0.00004 -0.00014 4.07969 R3 4.53183 0.00004 -0.00013 0.00006 -0.00007 4.53177 R4 4.53038 0.00005 0.00144 -0.00004 0.00140 4.53178 R5 4.58420 0.00001 0.00055 0.00019 0.00074 4.58494 R6 4.34230 -0.00001 -0.00006 -0.00004 -0.00009 4.34221 R7 4.58586 0.00000 -0.00082 0.00020 -0.00062 4.58524 R8 4.34232 -0.00001 -0.00014 0.00003 -0.00012 4.34220 A1 2.13920 -0.00002 -0.00009 -0.00001 -0.00010 2.13910 A2 1.93039 0.00003 0.00050 0.00004 0.00054 1.93093 A3 1.93107 0.00001 0.00000 0.00000 0.00000 1.93106 A4 1.93077 0.00001 0.00011 -0.00001 0.00011 1.93087 A5 1.93134 -0.00001 -0.00041 -0.00002 -0.00043 1.93091 A6 1.49508 -0.00001 -0.00010 0.00001 -0.00009 1.49499 A7 1.92887 -0.00004 -0.00061 -0.00006 -0.00068 1.92819 A8 1.47339 0.00001 0.00022 -0.00007 0.00015 1.47354 A9 1.92874 -0.00002 -0.00036 -0.00008 -0.00045 1.92830 A10 1.92821 -0.00001 -0.00007 -0.00005 -0.00012 1.92809 A11 2.15701 0.00005 0.00050 0.00021 0.00071 2.15772 A12 1.92801 0.00000 0.00021 -0.00005 0.00015 1.92817 A13 1.65739 0.00000 -0.00003 0.00002 -0.00002 1.65737 A14 1.65733 0.00000 -0.00008 0.00004 -0.00004 1.65729 D1 -1.92749 0.00000 0.00045 -0.00045 0.00000 -1.92750 D2 1.92781 -0.00001 -0.00003 -0.00047 -0.00050 1.92731 D3 0.00000 0.00001 0.00044 -0.00045 -0.00001 -0.00001 D4 1.92681 0.00002 0.00005 0.00050 0.00055 1.92736 D5 -1.92722 -0.00001 -0.00050 0.00046 -0.00004 -1.92727 D6 0.00000 -0.00001 -0.00044 0.00045 0.00001 0.00001 D7 -1.91639 0.00001 -0.00042 0.00052 0.00010 -1.91629 D8 0.00000 -0.00001 -0.00044 0.00045 0.00001 0.00001 D9 1.91618 0.00000 -0.00015 0.00036 0.00021 1.91639 D10 0.00000 0.00001 0.00044 -0.00045 -0.00001 -0.00001 D11 1.91707 -0.00003 -0.00014 -0.00054 -0.00068 1.91639 D12 -1.91694 0.00003 0.00074 -0.00033 0.00041 -1.91653 Item Value Threshold Converged? Maximum Force 0.000055 0.000015 NO RMS Force 0.000021 0.000010 NO Maximum Displacement 0.001767 0.000060 NO RMS Displacement 0.000554 0.000040 NO Predicted change in Energy=-6.985258D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.247244 -0.964136 -0.012604 2 13 0 -1.425866 2.024086 -0.642575 3 17 0 -3.611233 -1.545329 2.034451 4 17 0 -3.945742 -2.126730 -1.692255 5 17 0 -0.953676 -0.333385 -0.316943 6 35 0 -1.049084 2.624965 -2.828175 7 17 0 -3.739143 1.361236 -0.331426 8 35 0 -0.691107 3.247541 1.158300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.555805 0.000000 3 Cl 2.158867 4.968201 0.000000 4 Cl 2.158877 4.967985 3.786589 0.000000 5 Cl 2.398108 2.426246 3.749729 3.749670 0.000000 6 Br 5.063694 2.297797 6.899355 5.679749 3.881653 7 Cl 2.398117 2.426404 3.749913 3.749725 3.260487 8 Br 5.063899 2.297796 5.680350 6.899355 3.881794 6 7 8 6 Br 0.000000 7 Cl 3.881648 0.000000 8 Br 4.050647 3.881747 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 -2.412388 -0.000096 0.000080 2 13 0 1.143417 -0.000027 -0.000121 3 17 0 -3.449888 -1.893321 -0.000092 4 17 0 -3.449654 1.893268 0.000041 5 17 0 -0.653665 -0.000083 -1.630202 6 35 0 2.228558 2.025396 -0.000033 7 17 0 -0.653583 -0.000070 1.630285 8 35 0 2.228930 -2.025250 0.000033 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4662147 0.2499723 0.1848497 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 797.5895013489 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2119 LenP2D= 5738. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.30D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000002 -0.000029 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=37452136. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.70664910 A.U. after 7 cycles NFock= 7 Conv=0.83D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2119 LenP2D= 5738. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.000005297 -0.000003056 -0.000004855 2 13 0.000001046 0.000019845 -0.000006352 3 17 -0.000002130 0.000000146 -0.000003546 4 17 -0.000001349 -0.000000559 0.000006260 5 17 0.000008173 -0.000003190 0.000002720 6 35 -0.000000452 -0.000003699 0.000000492 7 17 0.000001664 -0.000003149 0.000004131 8 35 -0.000001655 -0.000006339 0.000001150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019845 RMS 0.000005505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009072 RMS 0.000004395 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= -1.31D-07 DEPred=-6.99D-08 R= 1.87D+00 Trust test= 1.87D+00 RLast= 2.44D-03 DXMaxT set to 1.12D+00 ITU= 0 0 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00310 0.01723 0.04204 0.06048 0.07810 Eigenvalues --- 0.08197 0.08890 0.11458 0.12153 0.12227 Eigenvalues --- 0.12445 0.12538 0.13098 0.13345 0.17084 Eigenvalues --- 0.17575 0.19002 0.20559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.19836 -0.26549 0.05148 0.02750 -0.01185 Iteration 1 RMS(Cart)= 0.00006699 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07967 0.00000 -0.00004 0.00002 -0.00003 4.07964 R2 4.07969 0.00000 -0.00004 0.00001 -0.00003 4.07965 R3 4.53177 0.00001 0.00007 -0.00001 0.00007 4.53183 R4 4.53178 0.00000 0.00014 -0.00006 0.00008 4.53187 R5 4.58494 0.00001 0.00010 0.00007 0.00017 4.58511 R6 4.34221 0.00000 -0.00003 0.00002 -0.00001 4.34219 R7 4.58524 0.00000 0.00000 -0.00002 -0.00002 4.58522 R8 4.34220 0.00000 -0.00002 -0.00001 -0.00003 4.34217 A1 2.13910 -0.00001 -0.00002 -0.00002 -0.00005 2.13905 A2 1.93093 0.00000 0.00005 0.00001 0.00005 1.93098 A3 1.93106 0.00000 -0.00001 -0.00002 -0.00003 1.93103 A4 1.93087 0.00001 0.00004 0.00002 0.00006 1.93093 A5 1.93091 0.00000 -0.00002 0.00002 0.00000 1.93091 A6 1.49499 0.00000 -0.00003 0.00001 -0.00003 1.49496 A7 1.92819 0.00000 -0.00006 -0.00001 -0.00006 1.92813 A8 1.47354 0.00000 -0.00001 -0.00002 -0.00002 1.47351 A9 1.92830 -0.00001 -0.00005 -0.00004 -0.00009 1.92821 A10 1.92809 0.00000 0.00001 0.00000 0.00002 1.92811 A11 2.15772 0.00001 0.00006 0.00005 0.00011 2.15783 A12 1.92817 0.00000 0.00002 -0.00002 0.00000 1.92816 A13 1.65737 0.00000 0.00002 -0.00001 0.00000 1.65737 A14 1.65729 0.00001 0.00002 0.00002 0.00005 1.65734 D1 -1.92750 0.00000 -0.00001 0.00005 0.00004 -1.92746 D2 1.92731 0.00000 -0.00006 0.00006 -0.00001 1.92730 D3 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 D4 1.92736 0.00000 0.00007 -0.00003 0.00005 1.92741 D5 -1.92727 0.00000 0.00001 -0.00005 -0.00005 -1.92732 D6 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 D7 -1.91629 0.00000 0.00002 -0.00003 -0.00001 -1.91629 D8 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 D9 1.91639 0.00000 0.00005 -0.00006 -0.00001 1.91638 D10 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 D11 1.91639 -0.00001 -0.00010 0.00002 -0.00008 1.91632 D12 -1.91653 0.00001 0.00003 0.00008 0.00010 -1.91643 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000211 0.000060 NO RMS Displacement 0.000067 0.000040 NO Predicted change in Energy=-2.973085D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.247204 -0.964174 -0.012606 2 13 0 -1.425886 2.024198 -0.642599 3 17 0 -3.611292 -1.545328 2.034427 4 17 0 -3.945786 -2.126772 -1.692197 5 17 0 -0.953622 -0.333349 -0.316961 6 35 0 -1.049082 2.624956 -2.828222 7 17 0 -3.739118 1.361239 -0.331430 8 35 0 -0.691105 3.247479 1.158362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.555904 0.000000 3 Cl 2.158852 4.968297 0.000000 4 Cl 2.158860 4.968108 3.786514 0.000000 5 Cl 2.398144 2.426335 3.749817 3.749758 0.000000 6 Br 5.063723 2.297790 6.899387 5.679822 3.881638 7 Cl 2.398160 2.426393 3.749900 3.749749 3.260496 8 Br 5.063875 2.297778 5.680315 6.899363 3.881730 6 7 8 6 Br 0.000000 7 Cl 3.881655 0.000000 8 Br 4.050745 3.881722 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 -2.412391 -0.000071 0.000015 2 13 0 1.143513 -0.000027 -0.000033 3 17 0 -3.449920 -1.893263 -0.000055 4 17 0 -3.449699 1.893251 0.000036 5 17 0 -0.653585 -0.000073 -1.630229 6 35 0 2.228585 2.025426 -0.000024 7 17 0 -0.653569 -0.000059 1.630267 8 35 0 2.228859 -2.025319 0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4662051 0.2499715 0.1848479 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 797.5844255320 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2119 LenP2D= 5738. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.30D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000002 0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=37452136. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.70664911 A.U. after 6 cycles NFock= 6 Conv=0.52D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2119 LenP2D= 5738. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 0.000001658 0.000006827 -0.000006067 2 13 -0.000001016 0.000005336 -0.000005332 3 17 -0.000001139 -0.000000640 0.000001326 4 17 -0.000001344 -0.000002448 0.000001342 5 17 0.000000179 -0.000002005 0.000002575 6 35 -0.000000303 -0.000001167 0.000000648 7 17 0.000002411 -0.000004116 0.000003346 8 35 -0.000000445 -0.000001788 0.000002162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006827 RMS 0.000002970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004198 RMS 0.000002114 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= -4.39D-09 DEPred=-2.97D-09 R= 1.48D+00 Trust test= 1.48D+00 RLast= 3.21D-04 DXMaxT set to 1.12D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00319 0.01655 0.04117 0.06036 0.06757 Eigenvalues --- 0.08529 0.09026 0.10493 0.11492 0.12164 Eigenvalues --- 0.12327 0.12403 0.12540 0.13320 0.15202 Eigenvalues --- 0.17095 0.19175 0.20404 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: 1.89260 -1.00171 0.12984 -0.00956 -0.01117 Iteration 1 RMS(Cart)= 0.00005716 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07964 0.00000 0.00000 0.00001 0.00001 4.07965 R2 4.07965 0.00000 0.00000 0.00001 0.00000 4.07966 R3 4.53183 0.00000 -0.00001 0.00000 -0.00001 4.53183 R4 4.53187 0.00000 -0.00003 -0.00002 -0.00005 4.53182 R5 4.58511 0.00000 0.00011 -0.00001 0.00009 4.58520 R6 4.34219 0.00000 0.00000 -0.00003 -0.00002 4.34217 R7 4.58522 0.00000 -0.00001 -0.00001 -0.00002 4.58520 R8 4.34217 0.00000 -0.00002 0.00002 0.00001 4.34218 A1 2.13905 0.00000 -0.00002 -0.00002 -0.00005 2.13900 A2 1.93098 0.00000 0.00001 0.00000 0.00001 1.93099 A3 1.93103 0.00000 -0.00003 0.00000 -0.00003 1.93100 A4 1.93093 0.00000 0.00004 0.00001 0.00004 1.93097 A5 1.93091 0.00000 0.00001 0.00002 0.00004 1.93095 A6 1.49496 0.00000 0.00000 0.00001 0.00001 1.49497 A7 1.92813 0.00000 -0.00001 0.00000 -0.00001 1.92812 A8 1.47351 0.00000 -0.00003 0.00001 -0.00002 1.47349 A9 1.92821 0.00000 -0.00005 -0.00001 -0.00006 1.92815 A10 1.92811 0.00000 0.00002 -0.00001 0.00002 1.92813 A11 2.15783 0.00000 0.00004 0.00002 0.00006 2.15789 A12 1.92816 0.00000 -0.00001 -0.00001 -0.00002 1.92814 A13 1.65737 0.00000 0.00000 -0.00001 -0.00001 1.65736 A14 1.65734 0.00000 0.00003 -0.00001 0.00003 1.65736 D1 -1.92746 0.00000 0.00003 0.00000 0.00003 -1.92743 D2 1.92730 0.00000 0.00002 0.00003 0.00004 1.92734 D3 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D4 1.92741 0.00000 0.00001 0.00000 0.00001 1.92742 D5 -1.92732 0.00000 -0.00004 -0.00001 -0.00005 -1.92737 D6 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D7 -1.91629 0.00000 -0.00001 0.00000 -0.00001 -1.91630 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 1.91638 0.00000 -0.00002 -0.00001 -0.00003 1.91635 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 1.91632 0.00000 -0.00002 0.00000 -0.00002 1.91630 D12 -1.91643 0.00000 0.00006 0.00001 0.00007 -1.91635 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000136 0.000060 NO RMS Displacement 0.000057 0.000040 NO Predicted change in Energy=-7.428910D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.247180 -0.964164 -0.012631 2 13 0 -1.425894 2.024246 -0.642627 3 17 0 -3.611300 -1.545267 2.034417 4 17 0 -3.945825 -2.126841 -1.692142 5 17 0 -0.953599 -0.333347 -0.316989 6 35 0 -1.049075 2.624991 -2.828237 7 17 0 -3.739095 1.361224 -0.331444 8 35 0 -0.691128 3.247407 1.158427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.555920 0.000000 3 Cl 2.158858 4.968298 0.000000 4 Cl 2.158862 4.968204 3.786473 0.000000 5 Cl 2.398140 2.426385 3.749831 3.749811 0.000000 6 Br 5.063728 2.297778 6.899381 5.679945 3.881656 7 Cl 2.398135 2.426382 3.749843 3.749777 3.260486 8 Br 5.063803 2.297781 5.680184 6.899372 3.881693 6 7 8 6 Br 0.000000 7 Cl 3.881661 0.000000 8 Br 4.050805 3.881688 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 -2.412358 -0.000033 -0.000004 2 13 0 1.143562 -0.000007 0.000002 3 17 0 -3.449875 -1.893238 -0.000019 4 17 0 -3.449769 1.893235 0.000024 5 17 0 -0.653557 -0.000042 -1.630247 6 35 0 2.228638 2.025429 -0.000010 7 17 0 -0.653563 -0.000033 1.630238 8 35 0 2.228772 -2.025376 0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4661996 0.2499728 0.1848476 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 797.5839483466 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2119 LenP2D= 5738. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.30D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=37452136. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.70664911 A.U. after 6 cycles NFock= 6 Conv=0.49D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2119 LenP2D= 5738. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 0.000002266 0.000003383 -0.000002549 2 13 0.000000123 -0.000000279 0.000000084 3 17 -0.000000319 -0.000000411 0.000000716 4 17 -0.000000380 -0.000001248 0.000000351 5 17 -0.000001625 -0.000000142 0.000000910 6 35 0.000000014 0.000000170 -0.000000783 7 17 0.000000377 -0.000000712 0.000001164 8 35 -0.000000458 -0.000000759 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003383 RMS 0.000001168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001832 RMS 0.000000811 Search for a local minimum. Step number 15 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 DE= -1.34D-09 DEPred=-7.43D-10 R= 1.80D+00 Trust test= 1.80D+00 RLast= 2.01D-04 DXMaxT set to 1.12D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00313 0.01670 0.03883 0.05436 0.06125 Eigenvalues --- 0.08483 0.08819 0.09067 0.11469 0.12170 Eigenvalues --- 0.12353 0.12517 0.12828 0.13323 0.14138 Eigenvalues --- 0.17095 0.18787 0.20476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.33625 -0.33120 -0.02853 0.03281 -0.00932 Iteration 1 RMS(Cart)= 0.00003628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07965 0.00000 0.00001 0.00000 0.00001 4.07966 R2 4.07966 0.00000 0.00001 0.00000 0.00000 4.07966 R3 4.53183 0.00000 -0.00002 0.00000 -0.00002 4.53181 R4 4.53182 0.00000 -0.00003 0.00000 -0.00003 4.53179 R5 4.58520 0.00000 0.00003 -0.00002 0.00001 4.58522 R6 4.34217 0.00000 0.00000 0.00001 0.00001 4.34218 R7 4.58520 0.00000 0.00000 0.00000 0.00000 4.58520 R8 4.34218 0.00000 0.00001 -0.00001 -0.00001 4.34217 A1 2.13900 0.00000 -0.00001 -0.00001 -0.00002 2.13898 A2 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A3 1.93100 0.00000 -0.00001 0.00000 -0.00001 1.93099 A4 1.93097 0.00000 0.00001 0.00000 0.00001 1.93099 A5 1.93095 0.00000 0.00001 0.00001 0.00002 1.93097 A6 1.49497 0.00000 0.00001 0.00000 0.00001 1.49498 A7 1.92812 0.00000 0.00000 0.00000 0.00000 1.92812 A8 1.47349 0.00000 -0.00001 0.00000 0.00000 1.47349 A9 1.92815 0.00000 -0.00001 0.00000 -0.00002 1.92813 A10 1.92813 0.00000 0.00001 0.00000 0.00001 1.92813 A11 2.15789 0.00000 0.00001 0.00000 0.00002 2.15791 A12 1.92814 0.00000 -0.00001 0.00000 -0.00001 1.92813 A13 1.65736 0.00000 -0.00001 0.00000 -0.00001 1.65736 A14 1.65736 0.00000 0.00001 -0.00001 0.00000 1.65736 D1 -1.92743 0.00000 0.00001 0.00001 0.00002 -1.92741 D2 1.92734 0.00000 0.00002 0.00002 0.00004 1.92738 D3 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 D4 1.92742 0.00000 -0.00001 -0.00001 -0.00001 1.92740 D5 -1.92737 0.00000 -0.00002 -0.00001 -0.00003 -1.92740 D6 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 D7 -1.91630 0.00000 -0.00001 -0.00001 -0.00002 -1.91632 D8 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 D9 1.91635 0.00000 -0.00002 -0.00001 -0.00003 1.91633 D10 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 D11 1.91630 0.00000 0.00001 0.00001 0.00001 1.91631 D12 -1.91635 0.00000 0.00002 0.00001 0.00003 -1.91632 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000094 0.000060 NO RMS Displacement 0.000036 0.000040 YES Predicted change in Energy=-1.434525D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.247172 -0.964149 -0.012644 2 13 0 -1.425895 2.024252 -0.642635 3 17 0 -3.611285 -1.545223 2.034418 4 17 0 -3.945840 -2.126885 -1.692108 5 17 0 -0.953599 -0.333350 -0.317014 6 35 0 -1.049062 2.625027 -2.828239 7 17 0 -3.739093 1.361220 -0.331464 8 35 0 -0.691150 3.247357 1.158460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.555907 0.000000 3 Cl 2.158863 4.968269 0.000000 4 Cl 2.158864 4.968244 3.786457 0.000000 5 Cl 2.398129 2.426391 3.749822 3.749821 0.000000 6 Br 5.063738 2.297781 6.899377 5.680033 3.881669 7 Cl 2.398119 2.426381 3.749819 3.749797 3.260483 8 Br 5.063746 2.297777 5.680081 6.899364 3.881670 6 7 8 6 Br 0.000000 7 Cl 3.881670 0.000000 8 Br 4.050822 3.881667 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 -2.412336 -0.000004 -0.000003 2 13 0 1.143571 -0.000003 0.000005 3 17 0 -3.449839 -1.893222 -0.000007 4 17 0 -3.449805 1.893235 0.000012 5 17 0 -0.653552 -0.000011 -1.630248 6 35 0 2.228690 2.025413 -0.000004 7 17 0 -0.653559 -0.000005 1.630235 8 35 0 2.228703 -2.025409 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4661982 0.2499738 0.1848479 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 797.5847159001 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2119 LenP2D= 5738. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.30D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=37452136. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.70664911 A.U. after 5 cycles NFock= 5 Conv=0.59D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2119 LenP2D= 5738. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 0.000001011 0.000000224 -0.000000600 2 13 0.000000483 -0.000000830 -0.000000606 3 17 -0.000000072 -0.000000120 0.000000022 4 17 0.000000010 -0.000000329 0.000000249 5 17 -0.000000981 0.000000326 0.000000096 6 35 -0.000000169 -0.000000057 0.000000315 7 17 -0.000000313 0.000000574 0.000000173 8 35 0.000000030 0.000000213 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001011 RMS 0.000000445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000864 RMS 0.000000299 Search for a local minimum. Step number 16 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.76D-10 DEPred=-1.43D-10 R= 1.22D+00 Trust test= 1.22D+00 RLast= 9.86D-05 DXMaxT set to 1.12D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00310 0.01676 0.03863 0.05331 0.06075 Eigenvalues --- 0.07614 0.08499 0.09522 0.11523 0.12165 Eigenvalues --- 0.12237 0.12385 0.12625 0.13365 0.13411 Eigenvalues --- 0.17094 0.18302 0.20487 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.13842 -0.08336 -0.12741 0.07806 -0.00570 Iteration 1 RMS(Cart)= 0.00000933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07966 0.00000 0.00000 0.00000 0.00000 4.07966 R2 4.07966 0.00000 0.00000 0.00000 0.00000 4.07966 R3 4.53181 0.00000 -0.00001 0.00000 -0.00001 4.53180 R4 4.53179 0.00000 0.00000 0.00000 0.00000 4.53179 R5 4.58522 0.00000 0.00000 -0.00001 -0.00001 4.58521 R6 4.34218 0.00000 0.00000 0.00000 0.00000 4.34217 R7 4.58520 0.00000 0.00000 0.00001 0.00000 4.58520 R8 4.34217 0.00000 0.00000 0.00000 0.00000 4.34217 A1 2.13898 0.00000 0.00000 0.00000 -0.00001 2.13898 A2 1.93099 0.00000 0.00000 0.00000 0.00000 1.93098 A3 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A4 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A5 1.93097 0.00000 0.00000 0.00001 0.00001 1.93098 A6 1.49498 0.00000 0.00000 0.00000 0.00000 1.49498 A7 1.92812 0.00000 0.00000 0.00000 0.00000 1.92813 A8 1.47349 0.00000 0.00000 0.00000 0.00000 1.47349 A9 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A10 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A11 2.15791 0.00000 0.00000 0.00000 0.00000 2.15791 A12 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A13 1.65736 0.00000 0.00000 0.00000 0.00000 1.65736 A14 1.65736 0.00000 0.00000 0.00000 0.00000 1.65736 D1 -1.92741 0.00000 0.00000 0.00000 0.00000 -1.92740 D2 1.92738 0.00000 0.00001 0.00001 0.00001 1.92740 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.92740 0.00000 0.00000 0.00000 0.00000 1.92740 D5 -1.92740 0.00000 0.00000 0.00000 -0.00001 -1.92740 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.91632 0.00000 0.00000 0.00000 0.00000 -1.91632 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.91633 0.00000 0.00000 0.00000 -0.00001 1.91632 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.91631 0.00000 0.00000 0.00000 0.00001 1.91632 D12 -1.91632 0.00000 0.00000 0.00000 0.00000 -1.91632 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000026 0.000060 YES RMS Displacement 0.000009 0.000040 YES Predicted change in Energy=-1.613605D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1589 -DE/DX = 0.0 ! ! R2 R(1,4) 2.1589 -DE/DX = 0.0 ! ! R3 R(1,5) 2.3981 -DE/DX = 0.0 ! ! R4 R(1,7) 2.3981 -DE/DX = 0.0 ! ! R5 R(2,5) 2.4264 -DE/DX = 0.0 ! ! R6 R(2,6) 2.2978 -DE/DX = 0.0 ! ! R7 R(2,7) 2.4264 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2978 -DE/DX = 0.0 ! ! A1 A(3,1,4) 122.5547 -DE/DX = 0.0 ! ! A2 A(3,1,5) 110.6373 -DE/DX = 0.0 ! ! A3 A(3,1,7) 110.6376 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.6373 -DE/DX = 0.0 ! ! A5 A(4,1,7) 110.6366 -DE/DX = 0.0 ! ! A6 A(5,1,7) 85.6558 -DE/DX = 0.0 ! ! A7 A(5,2,6) 110.4734 -DE/DX = 0.0 ! ! A8 A(5,2,7) 84.4247 -DE/DX = 0.0 ! ! A9 A(5,2,8) 110.4736 -DE/DX = 0.0 ! ! A10 A(6,2,7) 110.4738 -DE/DX = 0.0 ! ! A11 A(6,2,8) 123.6391 -DE/DX = 0.0 ! ! A12 A(7,2,8) 110.4738 -DE/DX = 0.0 ! ! A13 A(1,5,2) 94.9595 -DE/DX = 0.0 ! ! A14 A(1,7,2) 94.96 -DE/DX = 0.0 ! ! D1 D(3,1,5,2) -110.4324 -DE/DX = 0.0 ! ! D2 D(4,1,5,2) 110.4309 -DE/DX = 0.0 ! ! D3 D(7,1,5,2) -0.0002 -DE/DX = 0.0 ! ! D4 D(3,1,7,2) 110.4322 -DE/DX = 0.0 ! ! D5 D(4,1,7,2) -110.4316 -DE/DX = 0.0 ! ! D6 D(5,1,7,2) 0.0002 -DE/DX = 0.0 ! ! D7 D(6,2,5,1) -109.797 -DE/DX = 0.0 ! ! D8 D(7,2,5,1) 0.0002 -DE/DX = 0.0 ! ! D9 D(8,2,5,1) 109.7974 -DE/DX = 0.0 ! ! D10 D(5,2,7,1) -0.0002 -DE/DX = 0.0 ! ! D11 D(6,2,7,1) 109.7966 -DE/DX = 0.0 ! ! D12 D(8,2,7,1) -109.7972 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.247172 -0.964149 -0.012644 2 13 0 -1.425895 2.024252 -0.642635 3 17 0 -3.611285 -1.545223 2.034418 4 17 0 -3.945840 -2.126885 -1.692108 5 17 0 -0.953599 -0.333350 -0.317014 6 35 0 -1.049062 2.625027 -2.828239 7 17 0 -3.739093 1.361220 -0.331464 8 35 0 -0.691150 3.247357 1.158460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.555907 0.000000 3 Cl 2.158863 4.968269 0.000000 4 Cl 2.158864 4.968244 3.786457 0.000000 5 Cl 2.398129 2.426391 3.749822 3.749821 0.000000 6 Br 5.063738 2.297781 6.899377 5.680033 3.881669 7 Cl 2.398119 2.426381 3.749819 3.749797 3.260483 8 Br 5.063746 2.297777 5.680081 6.899364 3.881670 6 7 8 6 Br 0.000000 7 Cl 3.881670 0.000000 8 Br 4.050822 3.881667 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 -2.412336 -0.000004 -0.000003 2 13 0 1.143571 -0.000003 0.000005 3 17 0 -3.449839 -1.893222 -0.000007 4 17 0 -3.449805 1.893235 0.000012 5 17 0 -0.653552 -0.000011 -1.630248 6 35 0 2.228690 2.025413 -0.000004 7 17 0 -0.653559 -0.000005 1.630235 8 35 0 2.228703 -2.025409 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4661982 0.2499738 0.1848479 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.63982-101.63982-101.59121-101.59121 -56.18947 Alpha occ. eigenvalues -- -56.18705 -9.53883 -9.53879 -9.48983 -9.48983 Alpha occ. eigenvalues -- -7.29717 -7.29717 -7.29478 -7.29477 -7.29069 Alpha occ. eigenvalues -- -7.29068 -7.25013 -7.25013 -7.24282 -7.24281 Alpha occ. eigenvalues -- -7.24270 -7.24270 -4.29223 -4.29018 -2.84397 Alpha occ. eigenvalues -- -2.84390 -2.84304 -2.84190 -2.84174 -2.84088 Alpha occ. eigenvalues -- -0.91440 -0.88984 -0.85647 -0.84752 -0.83970 Alpha occ. eigenvalues -- -0.83215 -0.52267 -0.50049 -0.45934 -0.43804 Alpha occ. eigenvalues -- -0.43227 -0.41728 -0.40421 -0.39919 -0.39605 Alpha occ. eigenvalues -- -0.38161 -0.36389 -0.36217 -0.35165 -0.34842 Alpha occ. eigenvalues -- -0.34410 -0.34368 -0.33302 -0.32938 Alpha virt. eigenvalues -- -0.12039 -0.09532 -0.06726 -0.01393 -0.00710 Alpha virt. eigenvalues -- 0.00095 0.00692 0.03100 0.03959 0.04438 Alpha virt. eigenvalues -- 0.05812 0.06010 0.06381 0.07231 0.15873 Alpha virt. eigenvalues -- 0.22689 0.28517 0.29342 0.31601 0.32067 Alpha virt. eigenvalues -- 0.33784 0.35625 0.44567 0.45088 0.45772 Alpha virt. eigenvalues -- 0.47467 0.48531 0.49020 0.58852 0.60453 Alpha virt. eigenvalues -- 0.61085 0.63003 0.63527 0.68230 0.69826 Alpha virt. eigenvalues -- 0.72939 0.73201 0.74737 0.77865 0.78620 Alpha virt. eigenvalues -- 0.80301 0.87836 0.90839 1.04307 4.56919 Alpha virt. eigenvalues -- 4.56938 4.57792 4.58693 4.61049 4.61458 Alpha virt. eigenvalues -- 4.61745 4.70678 5.87995 5.90761 5.92538 Alpha virt. eigenvalues -- 5.94329 5.95931 5.96304 5.97247 5.98728 Alpha virt. eigenvalues -- 5.99035 5.99757 6.01083 6.02015 6.83453 Alpha virt. eigenvalues -- 6.85356 8.69166 8.75505 8.78235 8.92241 Alpha virt. eigenvalues -- 122.01055 122.01754 218.27015 218.31903 218.35971 Alpha virt. eigenvalues -- 218.51581 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.147928 -0.063071 0.289013 0.289013 0.117947 -0.002908 2 Al -0.063071 11.401145 -0.001977 -0.001977 0.104469 0.296929 3 Cl 0.289013 -0.001977 17.107289 -0.015901 -0.013878 0.000070 4 Cl 0.289013 -0.001977 -0.015901 17.107291 -0.013878 0.001049 5 Cl 0.117947 0.104469 -0.013878 -0.013878 17.277685 -0.017665 6 Br -0.002908 0.296929 0.000070 0.001049 -0.017665 7.010475 7 Cl 0.117944 0.104467 -0.013878 -0.013879 -0.042771 -0.017665 8 Br -0.002907 0.296929 0.001049 0.000070 -0.017665 -0.031256 7 8 1 Al 0.117944 -0.002907 2 Al 0.104467 0.296929 3 Cl -0.013878 0.001049 4 Cl -0.013879 0.000070 5 Cl -0.042771 -0.017665 6 Br -0.017665 -0.031256 7 Cl 17.277691 -0.017665 8 Br -0.017665 7.010475 Mulliken charges: 1 1 Al 1.107040 2 Al 0.863085 3 Cl -0.351788 4 Cl -0.351788 5 Cl -0.394244 6 Br -0.239031 7 Cl -0.394245 8 Br -0.239030 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 1.107040 2 Al 0.863085 3 Cl -0.351788 4 Cl -0.351788 5 Cl -0.394244 6 Br -0.239031 7 Cl -0.394245 8 Br -0.239030 Electronic spatial extent (au): = 3298.6473 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7847 Y= -0.0001 Z= 0.0000 Tot= 0.7847 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.2210 YY= -120.1119 ZZ= -109.8481 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8273 YY= -3.7183 ZZ= 6.5456 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 190.6287 YYY= -0.0001 ZZZ= 0.0003 XYY= 69.7550 XXY= 0.0001 XXZ= -0.0001 XZZ= 53.4612 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3690.0282 YYYY= -1457.2385 ZZZZ= -569.3769 XXXY= -0.0017 XXXZ= 0.0004 YYYX= -0.0002 YYYZ= -0.0008 ZZZX= 0.0001 ZZZY= -0.0007 XXYY= -916.6786 XXZZ= -654.5395 YYZZ= -336.8164 XXYZ= -0.0007 YYXZ= -0.0001 ZZXY= -0.0002 N-N= 7.975847159001D+02 E-N=-7.175284614946D+03 KE= 2.328058215459D+03 1\1\GINC-CX1-15-38-1\FOpt\RB3LYP\SDD\Al2Br2Cl4\SCAN-USER-1\24-Jan-2014 \0\\# opt=tight b3lyp/sdd geom=connectivity int=ultrafine scf=conver=9 \\Title Card Required\\0,1\Al,-3.2471721939,-0.9641487878,-0.012644045 2\Al,-1.4258945612,2.024251524,-0.6426353393\Cl,-3.6112852184,-1.54522 2898,2.0344181512\Cl,-3.9458399329,-2.1268850271,-1.6921084717\Cl,-0.9 535994902,-0.3333495078,-0.3170135745\Br,-1.0490618532,2.6250266175,-2 .8282388432\Cl,-3.739092759,1.3612202448,-0.3314635776\Br,-0.691149761 3,3.2473574044,1.1584596504\\Version=ES64L-G09RevD.01\State=1-A\HF=-23 52.7066491\RMSD=5.910e-10\RMSF=4.447e-07\Dipole=0.1581214,0.2594778,-0 .0546795\Quadrupole=2.9787761,-0.2352883,-2.7434879,-3.1031391,-0.0312 546,-0.1162062\PG=C01 [X(Al2Br2Cl4)]\\@ "I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 13 minutes 28.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 24 18:20:04 2014.