Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86278/Gau-1027.inp" -scrdir="/home/scan-user-1/run/86278/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1028. 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.6338968.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 -0.57352 3.39796 0.77883 Cl -4.27458 1.41236 0. Cl -0.68958 -0.65744 0. Br -3.78584 -1.8807 1.92793 Br -1.13886 2.41437 -2.90355 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(1,5) 2.39 estimate D2E/DX2 ! ! R3 R(1,6) 2.39 estimate D2E/DX2 ! ! R4 R(1,7) 2.39 estimate D2E/DX2 ! ! R5 R(2,4) 2.24 estimate D2E/DX2 ! ! R6 R(2,5) 2.892 estimate D2E/DX2 ! ! R7 R(2,6) 2.7304 estimate D2E/DX2 ! ! R8 R(2,8) 2.39 estimate D2E/DX2 ! ! A1 A(3,1,5) 107.1877 estimate D2E/DX2 ! ! A2 A(3,1,6) 107.1877 estimate D2E/DX2 ! ! A3 A(3,1,7) 107.5431 estimate D2E/DX2 ! ! A4 A(5,1,6) 120.0 estimate D2E/DX2 ! ! A5 A(5,1,7) 107.1877 estimate D2E/DX2 ! ! A6 A(6,1,7) 107.1877 estimate D2E/DX2 ! ! A7 A(4,2,5) 112.0577 estimate D2E/DX2 ! ! A8 A(4,2,6) 112.0577 estimate D2E/DX2 ! ! A9 A(4,2,8) 112.6151 estimate D2E/DX2 ! ! A10 A(5,2,6) 94.785 estimate D2E/DX2 ! ! A11 A(5,2,8) 112.0577 estimate D2E/DX2 ! ! A12 A(6,2,8) 112.0577 estimate D2E/DX2 ! ! A13 A(1,5,2) 70.0765 estimate D2E/DX2 ! ! A14 A(1,6,2) 73.0638 estimate D2E/DX2 ! ! D1 D(3,1,5,2) -109.6731 estimate D2E/DX2 ! ! D2 D(6,1,5,2) 12.7218 estimate D2E/DX2 ! ! D3 D(7,1,5,2) 135.1168 estimate D2E/DX2 ! ! D4 D(3,1,6,2) 109.1429 estimate D2E/DX2 ! ! D5 D(5,1,6,2) -13.2521 estimate D2E/DX2 ! ! D6 D(7,1,6,2) -135.647 estimate D2E/DX2 ! ! D7 D(4,2,5,1) -125.7817 estimate D2E/DX2 ! ! D8 D(6,2,5,1) -9.6438 estimate D2E/DX2 ! ! D9 D(8,2,5,1) 106.4942 estimate D2E/DX2 ! ! D10 D(4,2,6,1) 125.6141 estimate D2E/DX2 ! ! D11 D(5,2,6,1) 9.4761 estimate D2E/DX2 ! ! D12 D(8,2,6,1) -106.6619 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 -0.573522 3.397963 0.778834 5 17 0 -4.274585 1.412361 0.000000 6 17 0 -0.689585 -0.657439 0.000000 7 35 0 -3.785837 -1.880705 1.927934 8 35 0 -1.138862 2.414367 -2.903551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.060267 0.000000 3 Cl 2.240000 4.489963 0.000000 4 Cl 4.830447 2.240000 6.616801 0.000000 5 Cl 2.390000 2.892031 3.727427 4.271658 0.000000 6 Cl 2.390000 2.730396 3.727427 4.131142 4.139601 7 Br 2.390000 5.085134 3.735920 6.285199 3.847088 8 Br 4.651130 2.390000 5.076455 3.853184 4.389463 6 7 8 6 Cl 0.000000 7 Br 3.847088 0.000000 8 Br 4.250700 6.985511 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.321808 -0.342936 0.011493 2 13 0 -1.577828 0.635424 -0.000942 3 17 0 1.566985 -2.569139 -0.027335 4 17 0 -2.421131 2.710515 0.020075 5 17 0 0.346250 0.223504 2.118513 6 17 0 0.227212 0.282558 -2.018955 7 35 0 3.507160 0.623464 -0.037587 8 35 0 -3.275734 -1.046572 -0.011163 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5480470 0.1998130 0.1771947 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 761.3213324222 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= 2090 LenP2D= 5678. 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) = -2352.63921717 A.U. after 16 cycles NFock= 16 Conv=0.36D-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 -- -101.65556-101.64392-101.61717-101.57110 -56.23002 Alpha occ. eigenvalues -- -56.18490 -9.55198 -9.54001 -9.51416 -9.46896 Alpha occ. eigenvalues -- -7.31135 -7.30784 -7.30348 -7.29966 -7.29563 Alpha occ. eigenvalues -- -7.29167 -7.27526 -7.26701 -7.26688 -7.22940 Alpha occ. eigenvalues -- -7.22219 -7.22187 -4.32869 -4.28716 -2.88099 Alpha occ. eigenvalues -- -2.88014 -2.87901 -2.83956 -2.83840 -2.83736 Alpha occ. eigenvalues -- -0.90312 -0.88686 -0.86790 -0.84979 -0.82667 Alpha occ. eigenvalues -- -0.80412 -0.52444 -0.49493 -0.44306 -0.43586 Alpha occ. eigenvalues -- -0.42571 -0.42333 -0.40702 -0.39670 -0.39317 Alpha occ. eigenvalues -- -0.37609 -0.37479 -0.36460 -0.35390 -0.35080 Alpha occ. eigenvalues -- -0.33666 -0.33521 -0.31076 -0.30777 Alpha virt. eigenvalues -- -0.21892 -0.13195 -0.09571 -0.06288 -0.05024 Alpha virt. eigenvalues -- 0.00858 0.00941 0.01879 0.04287 0.04567 Alpha virt. eigenvalues -- 0.04736 0.05885 0.05975 0.06982 0.16048 Alpha virt. eigenvalues -- 0.23239 0.27107 0.30582 0.32133 0.32474 Alpha virt. eigenvalues -- 0.33448 0.36638 0.43293 0.44830 0.46365 Alpha virt. eigenvalues -- 0.46499 0.47947 0.49519 0.58938 0.59892 Alpha virt. eigenvalues -- 0.61069 0.61670 0.65159 0.65940 0.68857 Alpha virt. eigenvalues -- 0.71596 0.71836 0.73131 0.75370 0.75722 Alpha virt. eigenvalues -- 0.79108 0.83054 0.88097 0.96035 4.53898 Alpha virt. eigenvalues -- 4.55328 4.56203 4.58394 4.61005 4.61631 Alpha virt. eigenvalues -- 4.62268 4.64743 5.82181 5.87278 5.91332 Alpha virt. eigenvalues -- 5.92443 5.92883 5.94570 5.95346 5.97206 Alpha virt. eigenvalues -- 5.97394 5.98966 6.00759 6.01957 6.31123 Alpha virt. eigenvalues -- 6.83903 8.68783 8.69005 8.74206 8.87253 Alpha virt. eigenvalues -- 121.97022 122.03606 218.23578 218.26478 218.30513 Alpha virt. eigenvalues -- 218.44107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.501295 -0.114500 0.285114 -0.004886 0.113014 0.098629 2 Al -0.114500 11.535970 -0.006171 0.275629 0.101150 0.103484 3 Cl 0.285114 -0.006171 17.126140 0.000000 -0.016121 -0.015726 4 Cl -0.004886 0.275629 0.000000 17.062890 -0.003481 -0.005179 5 Cl 0.113014 0.101150 -0.016121 -0.003481 17.124216 -0.007530 6 Cl 0.098629 0.103484 -0.015726 -0.005179 -0.007530 17.139390 7 Br 0.282211 -0.004754 -0.029219 0.000406 -0.019901 -0.019400 8 Br -0.012503 0.269523 0.003413 -0.022856 -0.005570 -0.008078 7 8 1 Al 0.282211 -0.012503 2 Al -0.004754 0.269523 3 Cl -0.029219 0.003413 4 Cl 0.000406 -0.022856 5 Cl -0.019901 -0.005570 6 Cl -0.019400 -0.008078 7 Br 7.073663 0.000650 8 Br 0.000650 6.961740 Mulliken charges: 1 1 Al 0.851625 2 Al 0.839668 3 Cl -0.347430 4 Cl -0.302522 5 Cl -0.285775 6 Cl -0.285590 7 Br -0.283656 8 Br -0.186319 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.851625 2 Al 0.839668 3 Cl -0.347430 4 Cl -0.302522 5 Cl -0.285775 6 Cl -0.285590 7 Br -0.283656 8 Br -0.186319 Electronic spatial extent (au): = 2987.1683 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2393 Y= 1.3842 Z= -0.1585 Tot= 3.5262 Quadrupole moment (field-independent basis, Debye-Ang): XX= -122.0689 YY= -121.0150 ZZ= -111.3366 XY= 3.2029 XZ= 0.0975 YZ= -0.1261 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9288 YY= -2.8748 ZZ= 6.8036 XY= 3.2029 XZ= 0.0975 YZ= -0.1261 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.7769 YYY= -11.5277 ZZZ= -3.2948 XYY= 0.2674 XXY= -13.1403 XXZ= -0.4849 XZZ= -0.5107 YZZ= -6.1683 YYZ= -0.6411 XYZ= -0.0273 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3361.6002 YYYY= -1482.2883 ZZZZ= -810.5994 XXXY= 225.0439 XXXZ= -0.4394 YYYX= 261.3805 YYYZ= -1.3077 ZZZX= -3.6739 ZZZY= -0.6136 XXYY= -814.0944 XXZZ= -667.8166 YYZZ= -370.4267 XXYZ= -0.7893 YYXZ= -0.0774 ZZXY= 60.9365 N-N= 7.613213324222D+02 E-N=-7.101905620426D+03 KE= 2.327571036577D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2090 LenP2D= 5678. 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 -0.033261500 -0.047955774 0.006817695 2 13 0.016483192 0.023053619 -0.006659602 3 17 0.007287213 0.011689959 0.005573608 4 17 -0.010952373 -0.016869356 -0.006938203 5 17 0.036130880 -0.001470275 -0.005224995 6 17 -0.015603151 0.030432990 -0.005404464 7 35 0.006642706 0.010685815 -0.006109601 8 35 -0.006726967 -0.009566979 0.017945563 ------------------------------------------------------------------- Cartesian Forces: Max 0.047955774 RMS 0.018441089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041776113 RMS 0.014836794 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=-3.75808289D-02 EMin= 3.05842374D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.699 Iteration 1 RMS(Cart)= 0.05825492 RMS(Int)= 0.00268848 Iteration 2 RMS(Cart)= 0.00225249 RMS(Int)= 0.00120981 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00120981 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.01263 0.00000 -0.04236 -0.04236 4.19063 R2 4.51645 -0.00421 0.00000 -0.02785 -0.02686 4.48958 R3 4.51645 0.00014 0.00000 -0.00913 -0.00817 4.50827 R4 4.51645 -0.01236 0.00000 -0.06835 -0.06835 4.44809 R5 4.23299 -0.02012 0.00000 -0.06746 -0.06746 4.16553 R6 5.46515 -0.01554 0.00000 -0.11617 -0.11700 5.34814 R7 5.15970 -0.01537 0.00000 -0.10004 -0.10088 5.05882 R8 4.51645 -0.02040 0.00000 -0.11281 -0.11281 4.40364 A1 1.87078 0.00713 0.00000 0.01256 0.00978 1.88056 A2 1.87078 0.00528 0.00000 0.00744 0.00489 1.87567 A3 1.87698 0.01462 0.00000 0.07654 0.07521 1.95219 A4 2.09440 -0.04178 0.00000 -0.12351 -0.12270 1.97169 A5 1.87078 0.01078 0.00000 0.02626 0.02399 1.89477 A6 1.87078 0.00922 0.00000 0.02145 0.01934 1.89012 A7 1.95578 -0.00098 0.00000 -0.01058 -0.01003 1.94575 A8 1.95578 0.00098 0.00000 -0.00340 -0.00303 1.95274 A9 1.96550 0.01349 0.00000 0.05484 0.05466 2.02016 A10 1.65431 -0.02091 0.00000 -0.04220 -0.04499 1.60932 A11 1.95578 0.00002 0.00000 -0.01152 -0.01187 1.94391 A12 1.95578 0.00201 0.00000 -0.00397 -0.00450 1.95127 A13 1.22307 0.03104 0.00000 0.08515 0.08631 1.30938 A14 1.27520 0.03171 0.00000 0.08335 0.08425 1.35945 D1 -1.91416 0.01282 0.00000 0.04791 0.04742 -1.86673 D2 0.22204 -0.00428 0.00000 -0.02135 -0.01964 0.20240 D3 2.35823 -0.01279 0.00000 -0.05940 -0.05912 2.29911 D4 1.90490 -0.01214 0.00000 -0.04535 -0.04447 1.86043 D5 -0.23129 0.00406 0.00000 0.02142 0.01975 -0.21155 D6 -2.36749 0.01181 0.00000 0.05712 0.05658 -2.31091 D7 -2.19531 0.00840 0.00000 0.02927 0.02962 -2.16568 D8 -0.16832 -0.00109 0.00000 0.00160 0.00249 -0.16582 D9 1.85867 -0.00914 0.00000 -0.02699 -0.02666 1.83202 D10 2.19238 -0.00993 0.00000 -0.03495 -0.03551 2.15687 D11 0.16539 0.00118 0.00000 -0.00135 -0.00226 0.16313 D12 -1.86160 0.01086 0.00000 0.03347 0.03335 -1.82825 Item Value Threshold Converged? Maximum Force 0.041776 0.000015 NO RMS Force 0.014837 0.000010 NO Maximum Displacement 0.184763 0.000060 NO RMS Displacement 0.058203 0.000040 NO Predicted change in Energy=-1.905911D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.123610 -0.727727 0.002688 2 13 0 -1.457777 1.922473 -0.613621 3 17 0 -3.747912 -1.815457 -1.826182 4 17 0 -0.590951 3.376464 0.798281 5 17 0 -4.176812 1.401660 -0.026118 6 17 0 -0.742131 -0.588934 -0.024493 7 35 0 -3.775519 -1.859677 1.960802 8 35 0 -1.153742 2.401359 -2.873831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.190359 0.000000 3 Cl 2.217583 4.548311 0.000000 4 Cl 4.887914 2.204302 6.618931 0.000000 5 Cl 2.375785 2.830116 3.711337 4.175869 0.000000 6 Cl 2.385674 2.677010 3.712837 4.052677 3.969823 7 Br 2.353828 5.128766 3.787343 6.237796 3.839949 8 Br 4.684648 2.330305 5.060516 3.840830 4.271747 6 7 8 6 Cl 0.000000 7 Br 3.841566 0.000000 8 Br 4.150904 6.957286 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.392346 -0.389889 0.012959 2 13 0 -1.627185 0.639864 -0.007786 3 17 0 1.564552 -2.600454 -0.024748 4 17 0 -2.388061 2.708531 0.017278 5 17 0 0.291508 0.216473 2.029102 6 17 0 0.188939 0.268038 -1.939061 7 35 0 3.501502 0.654101 -0.032360 8 35 0 -3.247646 -1.034777 -0.009668 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5583106 0.2030076 0.1777324 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 767.8847607398 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= 2089 LenP2D= 5695. 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= 1.000000 0.000465 0.000543 -0.000498 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) = -2352.66288145 A.U. after 12 cycles NFock= 12 Conv=0.92D-09 -V/T= 2.0107 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2089 LenP2D= 5695. 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 -0.025006951 -0.035630217 0.004542485 2 13 0.008397501 0.011238444 -0.000202214 3 17 0.005162045 0.008081226 0.004373686 4 17 -0.007456931 -0.011355803 -0.003633507 5 17 0.033161512 -0.000755830 -0.004981827 6 17 -0.014044749 0.028018010 -0.005085897 7 35 0.004405593 0.006851500 -0.003850931 8 35 -0.004618020 -0.006447330 0.008838205 ------------------------------------------------------------------- Cartesian Forces: Max 0.035630217 RMS 0.014107616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034559098 RMS 0.011937222 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= -2.37D-02 DEPred=-1.91D-02 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 5.0454D-01 9.7526D-01 Trust test= 1.24D+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)= 0.10964960 RMS(Int)= 0.01433558 Iteration 2 RMS(Cart)= 0.01270927 RMS(Int)= 0.00671833 Iteration 3 RMS(Cart)= 0.00007817 RMS(Int)= 0.00671817 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00671817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19063 -0.00902 -0.08472 0.00000 -0.08472 4.10590 R2 4.48958 -0.00246 -0.05373 0.00000 -0.04919 4.44040 R3 4.50827 0.00079 -0.01635 0.00000 -0.01212 4.49615 R4 4.44809 -0.00772 -0.13671 0.00000 -0.13671 4.31138 R5 4.16553 -0.01275 -0.13492 0.00000 -0.13492 4.03061 R6 5.34814 -0.01635 -0.23401 0.00000 -0.23784 5.11030 R7 5.05882 -0.01576 -0.20177 0.00000 -0.20580 4.85302 R8 4.40364 -0.01050 -0.22561 0.00000 -0.22561 4.17802 A1 1.88056 0.00527 0.01956 0.00000 0.00413 1.88469 A2 1.87567 0.00370 0.00977 0.00000 -0.00398 1.87169 A3 1.95219 0.01000 0.15042 0.00000 0.14223 2.09442 A4 1.97169 -0.03456 -0.24540 0.00000 -0.23946 1.73224 A5 1.89477 0.00834 0.04798 0.00000 0.03424 1.92901 A6 1.89012 0.00698 0.03869 0.00000 0.02625 1.91637 A7 1.94575 -0.00104 -0.02005 0.00000 -0.01809 1.92766 A8 1.95274 0.00050 -0.00607 0.00000 -0.00549 1.94725 A9 2.02016 0.01132 0.10932 0.00000 0.10807 2.12824 A10 1.60932 -0.01779 -0.08998 0.00000 -0.10543 1.50389 A11 1.94391 -0.00038 -0.02374 0.00000 -0.02584 1.91807 A12 1.95127 0.00126 -0.00901 0.00000 -0.01242 1.93885 A13 1.30938 0.02601 0.17263 0.00000 0.17832 1.48770 A14 1.35945 0.02643 0.16850 0.00000 0.17234 1.53179 D1 -1.86673 0.00975 0.09484 0.00000 0.09024 -1.77649 D2 0.20240 -0.00277 -0.03927 0.00000 -0.03063 0.17177 D3 2.29911 -0.01020 -0.11825 0.00000 -0.11489 2.18422 D4 1.86043 -0.00888 -0.08894 0.00000 -0.08239 1.77804 D5 -0.21155 0.00261 0.03949 0.00000 0.03106 -0.18048 D6 -2.31091 0.00915 0.11315 0.00000 0.10829 -2.20262 D7 -2.16568 0.00707 0.05924 0.00000 0.06047 -2.10521 D8 -0.16582 -0.00063 0.00498 0.00000 0.00852 -0.15730 D9 1.83202 -0.00729 -0.05331 0.00000 -0.05105 1.78096 D10 2.15687 -0.00846 -0.07103 0.00000 -0.07359 2.08328 D11 0.16313 0.00071 -0.00451 0.00000 -0.00822 0.15491 D12 -1.82825 0.00896 0.06670 0.00000 0.06572 -1.76253 Item Value Threshold Converged? Maximum Force 0.034559 0.000015 NO RMS Force 0.011937 0.000010 NO Maximum Displacement 0.382479 0.000060 NO RMS Displacement 0.116123 0.000040 NO Predicted change in Energy=-3.112917D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.205364 -0.855614 0.010870 2 13 0 -1.405657 1.993222 -0.640812 3 17 0 -3.758050 -1.831886 -1.849849 4 17 0 -0.627388 3.330394 0.827367 5 17 0 -3.974413 1.362967 -0.077546 6 17 0 -0.862149 -0.451785 -0.073622 7 35 0 -3.753060 -1.813060 2.007992 8 35 0 -1.182375 2.375923 -2.806875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.432128 0.000000 3 Cl 2.172750 4.650481 0.000000 4 Cl 4.983502 2.132905 6.604367 0.000000 5 Cl 2.349757 2.704255 3.659912 3.986504 0.000000 6 Cl 2.379259 2.568105 3.666866 3.895096 3.602711 7 Br 2.281484 5.197523 3.857890 6.133419 3.805997 8 Br 4.740781 2.210915 5.025501 3.798255 4.033707 6 7 8 6 Cl 0.000000 7 Br 3.813601 0.000000 8 Br 3.945776 6.880330 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.524837 -0.469224 0.016611 2 13 0 -1.721292 0.644671 -0.020589 3 17 0 1.569623 -2.641185 -0.021061 4 17 0 -2.330672 2.688361 0.015034 5 17 0 0.194386 0.197589 1.835021 6 17 0 0.117499 0.238083 -1.766642 7 35 0 3.475783 0.712897 -0.023072 8 35 0 -3.184648 -1.012589 -0.005736 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5848163 0.2103686 0.1796861 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 784.1656118897 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2103 LenP2D= 5742. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.23D-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 0.000600 0.000788 -0.002043 Ang= 0.26 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) = -2352.69130451 A.U. after 12 cycles NFock= 12 Conv=0.47D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2103 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 -0.008519665 -0.011156251 -0.001996528 2 13 -0.008679906 -0.014256985 0.018349627 3 17 0.000503643 0.000128390 -0.000907583 4 17 0.000938417 0.002306337 0.007029405 5 17 0.022613083 0.003367495 -0.003754556 6 17 -0.006667404 0.019799346 -0.003520785 7 35 -0.000611299 -0.001749069 0.005403963 8 35 0.000423130 0.001560737 -0.020603543 ------------------------------------------------------------------- Cartesian Forces: Max 0.022613083 RMS 0.009828656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020498750 RMS 0.007462024 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 --- 0.00290 0.03712 0.06003 0.08748 0.09401 Eigenvalues --- 0.09795 0.11626 0.12026 0.12476 0.12719 Eigenvalues --- 0.12892 0.15502 0.15817 0.16332 0.17033 Eigenvalues --- 0.17168 0.18171 0.21804 RFO step: Lambda=-1.75615395D-02 EMin= 2.90083197D-03 Quartic linear search produced a step of 0.37751. Iteration 1 RMS(Cart)= 0.10450005 RMS(Int)= 0.02434612 Iteration 2 RMS(Cart)= 0.02199126 RMS(Int)= 0.00446952 Iteration 3 RMS(Cart)= 0.00009559 RMS(Int)= 0.00446878 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00446878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10590 0.00059 -0.03198 -0.00035 -0.03234 4.07357 R2 4.44040 0.00177 -0.01857 0.00323 -0.01227 4.42812 R3 4.49615 0.00261 -0.00458 0.00836 0.00633 4.50248 R4 4.31138 0.00561 -0.05161 0.06705 0.01544 4.32683 R5 4.03061 0.00663 -0.05093 0.03624 -0.01469 4.01591 R6 5.11030 -0.01467 -0.08979 -0.22742 -0.31965 4.79065 R7 4.85302 -0.01304 -0.07769 -0.17436 -0.25495 4.59806 R8 4.17802 0.02050 -0.08517 0.24227 0.15709 4.33512 A1 1.88469 0.00337 0.00156 0.01787 0.01045 1.89514 A2 1.87169 0.00229 -0.00150 0.00949 0.00093 1.87261 A3 2.09442 0.00156 0.05369 0.03515 0.08328 2.17770 A4 1.73224 -0.01869 -0.09040 -0.13125 -0.21507 1.51716 A5 1.92901 0.00424 0.01293 0.02220 0.02523 1.95423 A6 1.91637 0.00326 0.00991 0.01424 0.01586 1.93223 A7 1.92766 -0.00145 -0.00683 -0.01821 -0.02372 1.90394 A8 1.94725 -0.00074 -0.00207 -0.01104 -0.01305 1.93419 A9 2.12824 0.00577 0.04080 0.04511 0.08506 2.21330 A10 1.50389 -0.00875 -0.03980 -0.02631 -0.07772 1.42617 A11 1.91807 -0.00025 -0.00975 -0.01192 -0.02281 1.89526 A12 1.93885 0.00072 -0.00469 -0.00226 -0.00916 1.92969 A13 1.48770 0.01375 0.06732 0.08528 0.15625 1.64395 A14 1.53179 0.01368 0.06506 0.07534 0.14170 1.67350 D1 -1.77649 0.00352 0.03407 0.02344 0.05472 -1.72177 D2 0.17177 -0.00068 -0.01156 -0.01505 -0.02223 0.14954 D3 2.18422 -0.00468 -0.04337 -0.05555 -0.09540 2.08882 D4 1.77804 -0.00251 -0.03110 -0.01374 -0.04037 1.73767 D5 -0.18048 0.00064 0.01173 0.01664 0.02422 -0.15627 D6 -2.20262 0.00368 0.04088 0.04957 0.08551 -2.11711 D7 -2.10521 0.00371 0.02283 0.02714 0.05067 -2.05454 D8 -0.15730 -0.00047 0.00322 0.00410 0.00955 -0.14775 D9 1.78096 -0.00289 -0.01927 -0.00864 -0.02638 1.75458 D10 2.08328 -0.00457 -0.02778 -0.03448 -0.06403 2.01925 D11 0.15491 0.00053 -0.00310 -0.00356 -0.00923 0.14568 D12 -1.76253 0.00413 0.02481 0.01955 0.04376 -1.71877 Item Value Threshold Converged? Maximum Force 0.020499 0.000015 NO RMS Force 0.007462 0.000010 NO Maximum Displacement 0.394428 0.000060 NO RMS Displacement 0.111373 0.000040 NO Predicted change in Energy=-1.437461D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.264018 -0.942262 0.015105 2 13 0 -1.378734 2.025864 -0.634396 3 17 0 -3.778809 -1.872612 -1.860053 4 17 0 -0.666401 3.283423 0.923583 5 17 0 -3.765691 1.342541 -0.122290 6 17 0 -0.968979 -0.314992 -0.111989 7 35 0 -3.754656 -1.804399 2.078724 8 35 0 -1.191168 2.392596 -2.891158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.575740 0.000000 3 Cl 2.155639 4.739273 0.000000 4 Cl 5.042753 2.125129 6.634788 0.000000 5 Cl 2.343262 2.535102 3.654751 3.803481 0.000000 6 Cl 2.382608 2.433190 3.657465 3.756668 3.251018 7 Br 2.289657 5.260887 3.939442 6.062805 3.840289 8 Br 4.885114 2.294045 5.094218 3.952366 3.923953 6 7 8 6 Cl 0.000000 7 Br 3.844158 0.000000 8 Br 3.886410 6.991849 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.609186 -0.554106 0.023893 2 13 0 -1.735075 0.710175 -0.034696 3 17 0 1.547245 -2.708427 -0.019024 4 17 0 -2.164338 2.790996 0.010977 5 17 0 0.095832 0.204357 1.644194 6 17 0 0.059583 0.231608 -1.606508 7 35 0 3.525746 0.698136 -0.011008 8 35 0 -3.254744 -1.007965 0.000624 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5899597 0.2104042 0.1749406 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 794.4556134154 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= 2107 LenP2D= 5750. 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= 0.999962 0.000952 0.001107 0.008614 Ang= 1.00 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) = -2352.70395148 A.U. after 12 cycles NFock= 12 Conv=0.24D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2107 LenP2D= 5750. 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 -0.001454219 -0.002261996 0.001236872 2 13 -0.010524216 -0.012546463 -0.004952389 3 17 -0.001711533 -0.003139151 -0.002012509 4 17 0.003579114 0.006120273 0.006376745 5 17 0.004645005 0.008000418 -0.001942920 6 17 0.005558480 0.004370920 -0.001314153 7 35 -0.000657035 -0.001275359 0.001041367 8 35 0.000564404 0.000731358 0.001566987 ------------------------------------------------------------------- Cartesian Forces: Max 0.012546463 RMS 0.004816476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009496294 RMS 0.002787785 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= -1.26D-02 DEPred=-1.44D-02 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 5.82D-01 DXNew= 8.4853D-01 1.7452D+00 Trust test= 8.80D-01 RLast= 5.82D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.04030 0.06354 0.08894 0.10800 Eigenvalues --- 0.11298 0.11364 0.11575 0.11975 0.12571 Eigenvalues --- 0.12679 0.12899 0.13765 0.17082 0.17282 Eigenvalues --- 0.17949 0.18243 0.21950 RFO step: Lambda=-2.79595589D-03 EMin= 2.77071750D-03 Quartic linear search produced a step of 0.04796. Iteration 1 RMS(Cart)= 0.10298145 RMS(Int)= 0.00340339 Iteration 2 RMS(Cart)= 0.00367833 RMS(Int)= 0.00087198 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00087198 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07357 0.00351 -0.00155 0.02031 0.01876 4.09232 R2 4.42812 0.00556 -0.00059 0.04425 0.04371 4.47183 R3 4.50248 0.00507 0.00030 0.03446 0.03479 4.53726 R4 4.32683 0.00156 0.00074 0.01600 0.01674 4.34356 R5 4.01591 0.00950 -0.00070 0.05605 0.05534 4.07126 R6 4.79065 -0.00645 -0.01533 -0.11861 -0.13398 4.65666 R7 4.59806 -0.00319 -0.01223 -0.04941 -0.06167 4.53639 R8 4.33512 -0.00138 0.00753 -0.01963 -0.01210 4.32302 A1 1.89514 0.00195 0.00050 0.01354 0.01500 1.91014 A2 1.87261 0.00178 0.00004 0.01185 0.01226 1.88487 A3 2.17770 -0.00300 0.00399 -0.01515 -0.01136 2.16634 A4 1.51716 -0.00090 -0.01032 -0.01324 -0.02521 1.49195 A5 1.95423 0.00061 0.00121 0.00296 0.00332 1.95756 A6 1.93223 0.00038 0.00076 0.00146 0.00221 1.93444 A7 1.90394 0.00005 -0.00114 0.00079 0.00045 1.90439 A8 1.93419 -0.00012 -0.00063 -0.00158 -0.00157 1.93263 A9 2.21330 -0.00203 0.00408 -0.01555 -0.01158 2.20172 A10 1.42617 0.00303 -0.00373 0.03447 0.02897 1.45514 A11 1.89526 0.00066 -0.00109 0.00234 0.00082 1.89607 A12 1.92969 0.00048 -0.00044 -0.00024 -0.00117 1.92852 A13 1.64395 -0.00066 0.00749 0.00957 0.01519 1.65914 A14 1.67350 -0.00144 0.00680 -0.00554 -0.00072 1.67277 D1 -1.72177 -0.00185 0.00262 -0.09311 -0.09004 -1.81180 D2 0.14954 -0.00018 -0.00107 -0.08438 -0.08507 0.06448 D3 2.08882 -0.00008 -0.00458 -0.08796 -0.09270 1.99612 D4 1.73767 0.00215 -0.00194 0.10129 0.09831 1.83598 D5 -0.15627 0.00030 0.00116 0.09064 0.08999 -0.06627 D6 -2.11711 -0.00004 0.00410 0.09244 0.09589 -2.02122 D7 -2.05454 -0.00086 0.00243 0.07229 0.07540 -1.97914 D8 -0.14775 -0.00002 0.00046 0.08147 0.08303 -0.06472 D9 1.75458 0.00139 -0.00127 0.09166 0.09079 1.84537 D10 2.01925 0.00115 -0.00307 -0.06709 -0.07097 1.94828 D11 0.14568 0.00003 -0.00044 -0.08015 -0.08181 0.06387 D12 -1.71877 -0.00171 0.00210 -0.09465 -0.09289 -1.81165 Item Value Threshold Converged? Maximum Force 0.009496 0.000015 NO RMS Force 0.002788 0.000010 NO Maximum Displacement 0.240921 0.000060 NO RMS Displacement 0.103229 0.000040 NO Predicted change in Energy=-1.637009D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.268148 -0.951851 0.002702 2 13 0 -1.395250 2.012587 -0.634014 3 17 0 -3.854786 -2.000102 -1.799157 4 17 0 -0.712574 3.214979 1.018170 5 17 0 -3.737123 1.354884 -0.239878 6 17 0 -0.964900 -0.313727 -0.226914 7 35 0 -3.699513 -1.705134 2.131001 8 35 0 -1.136161 2.498525 -2.854385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.563853 0.000000 3 Cl 2.165565 4.848561 0.000000 4 Cl 4.992455 2.154415 6.708792 0.000000 5 Cl 2.366392 2.464200 3.701504 3.767032 0.000000 6 Cl 2.401016 2.400556 3.696924 3.750422 3.235684 7 Br 2.298513 5.174590 3.944269 5.862398 3.871200 8 Br 4.961190 2.287643 5.361163 3.960987 3.861161 6 7 8 6 Cl 0.000000 7 Br 3.869610 0.000000 8 Br 3.852492 7.006825 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.629945 -0.589160 0.024434 2 13 0 -1.701788 0.674714 -0.032318 3 17 0 1.728238 -2.752120 -0.015778 4 17 0 -2.032877 2.803186 0.006341 5 17 0 0.027776 0.096925 1.625106 6 17 0 0.016839 0.110592 -1.610531 7 35 0 3.471525 0.785966 -0.003392 8 35 0 -3.318543 -0.943342 0.003824 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5855465 0.2102979 0.1742671 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 793.6085798371 Hartrees. 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= 2106 LenP2D= 5746. 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= 0.999999 0.000789 0.000694 -0.001159 Ang= 0.18 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) = -2352.70586710 A.U. after 11 cycles NFock= 11 Conv=0.40D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2106 LenP2D= 5746. 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 -0.001100456 -0.002964255 0.000182482 2 13 -0.004872824 -0.003549011 0.000415561 3 17 -0.000653951 -0.000802612 0.000898546 4 17 0.000979667 0.001236549 0.000364658 5 17 0.000569355 0.004507020 -0.000281960 6 17 0.004090269 0.000155333 0.000125342 7 35 -0.000096327 0.000073613 -0.001139841 8 35 0.001084268 0.001343363 -0.000564790 ------------------------------------------------------------------- Cartesian Forces: Max 0.004872824 RMS 0.001970035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003439906 RMS 0.001375777 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= -1.92D-03 DEPred=-1.64D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.51D-01 DXNew= 1.4270D+00 1.0528D+00 Trust test= 1.17D+00 RLast= 3.51D-01 DXMaxT set to 1.05D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00259 0.03777 0.06470 0.08792 0.09281 Eigenvalues --- 0.10954 0.11615 0.11810 0.11933 0.12267 Eigenvalues --- 0.12386 0.12540 0.12711 0.16970 0.17510 Eigenvalues --- 0.18147 0.19103 0.21958 RFO step: Lambda=-6.25371361D-04 EMin= 2.58741408D-03 Quartic linear search produced a step of 0.43698. Iteration 1 RMS(Cart)= 0.08110879 RMS(Int)= 0.00240746 Iteration 2 RMS(Cart)= 0.00242601 RMS(Int)= 0.00080374 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00080374 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09232 -0.00018 0.00820 -0.00491 0.00329 4.09562 R2 4.47183 0.00344 0.01910 0.02945 0.04843 4.52026 R3 4.53726 0.00295 0.01520 0.02045 0.03560 4.57286 R4 4.34356 -0.00106 0.00731 -0.01998 -0.01267 4.33089 R5 4.07126 0.00128 0.02418 -0.00203 0.02215 4.09341 R6 4.65666 -0.00197 -0.05855 -0.00952 -0.06802 4.58864 R7 4.53639 0.00044 -0.02695 0.02935 0.00253 4.53892 R8 4.32302 0.00096 -0.00529 0.02115 0.01586 4.33888 A1 1.91014 0.00109 0.00655 0.00603 0.01371 1.92385 A2 1.88487 0.00147 0.00536 0.01107 0.01676 1.90164 A3 2.16634 -0.00177 -0.00496 -0.01482 -0.01982 2.14651 A4 1.49195 0.00053 -0.01102 0.01362 0.00072 1.49267 A5 1.95756 -0.00038 0.00145 -0.00502 -0.00412 1.95344 A6 1.93444 -0.00004 0.00097 -0.00026 0.00104 1.93548 A7 1.90439 0.00027 0.00020 0.00487 0.00566 1.91006 A8 1.93263 -0.00032 -0.00068 -0.00269 -0.00304 1.92958 A9 2.20172 -0.00250 -0.00506 -0.02270 -0.02791 2.17381 A10 1.45514 0.00208 0.01266 0.01927 0.03057 1.48571 A11 1.89607 0.00149 0.00036 0.01352 0.01345 1.90952 A12 1.92852 0.00084 -0.00051 0.00496 0.00383 1.93235 A13 1.65914 -0.00107 0.00664 -0.01106 -0.00642 1.65272 A14 1.67277 -0.00158 -0.00032 -0.01869 -0.02070 1.65207 D1 -1.81180 -0.00151 -0.03934 -0.04055 -0.07960 -1.89140 D2 0.06448 0.00027 -0.03717 -0.02393 -0.06104 0.00344 D3 1.99612 0.00041 -0.04051 -0.01903 -0.05991 1.93621 D4 1.83598 0.00112 0.04296 0.03619 0.07807 1.91405 D5 -0.06627 -0.00023 0.03932 0.02523 0.06280 -0.00348 D6 -2.02122 -0.00003 0.04190 0.02548 0.06687 -1.95435 D7 -1.97914 -0.00064 0.03295 0.02077 0.05411 -1.92503 D8 -0.06472 -0.00029 0.03628 0.02423 0.06125 -0.00347 D9 1.84537 0.00124 0.03967 0.03550 0.07564 1.92101 D10 1.94828 0.00133 -0.03101 -0.01168 -0.04333 1.90494 D11 0.06387 0.00029 -0.03575 -0.02383 -0.06044 0.00343 D12 -1.81165 -0.00204 -0.04059 -0.04509 -0.08597 -1.89763 Item Value Threshold Converged? Maximum Force 0.003440 0.000015 NO RMS Force 0.001376 0.000010 NO Maximum Displacement 0.191326 0.000060 NO RMS Displacement 0.081593 0.000040 NO Predicted change in Energy=-5.403844D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.264885 -0.958130 -0.006264 2 13 0 -1.416568 2.001311 -0.633966 3 17 0 -3.916666 -2.097014 -1.731181 4 17 0 -0.750079 3.156945 1.072626 5 17 0 -3.739059 1.365090 -0.321803 6 17 0 -0.947110 -0.331604 -0.308063 7 35 0 -3.656817 -1.626208 2.150690 8 35 0 -1.077273 2.599770 -2.824515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.545219 0.000000 3 Cl 2.167306 4.924494 0.000000 4 Cl 4.941871 2.166138 6.744827 0.000000 5 Cl 2.392019 2.428206 3.742200 3.753555 0.000000 6 Cl 2.419855 2.401895 3.736335 3.757006 3.267100 7 Br 2.291809 5.092339 3.918942 5.699991 3.881733 8 Br 5.038535 2.296035 5.596187 3.950342 3.856567 6 7 8 6 Cl 0.000000 7 Br 3.881234 0.000000 8 Br 3.865543 7.018946 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.649141 -0.605662 0.019586 2 13 0 -1.670835 0.637146 -0.022406 3 17 0 1.895458 -2.758736 -0.008966 4 17 0 -1.945391 2.785671 0.002324 5 17 0 -0.005036 0.016269 1.631622 6 17 0 -0.002138 0.018637 -1.635475 7 35 0 3.416880 0.852812 0.001121 8 35 0 -3.381085 -0.894544 0.005025 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5845876 0.2090112 0.1737209 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 791.4606263145 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= 2102 LenP2D= 5744. 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= 0.999997 0.000767 0.000390 -0.002387 Ang= 0.29 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) = -2352.70644241 A.U. after 10 cycles NFock= 10 Conv=0.91D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2102 LenP2D= 5744. 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 -0.000128458 -0.002197415 -0.001677694 2 13 -0.000709296 0.000619976 -0.000044732 3 17 0.000048291 0.000558436 0.001071601 4 17 -0.000064503 -0.000566545 -0.001450251 5 17 0.000327242 0.000792287 0.000363701 6 17 0.000106987 0.000258979 0.000475060 7 35 -0.000142311 0.000096037 0.000383230 8 35 0.000562047 0.000438244 0.000879086 ------------------------------------------------------------------- Cartesian Forces: Max 0.002197415 RMS 0.000792373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001465125 RMS 0.000662672 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= -5.75D-04 DEPred=-5.40D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-01 DXNew= 1.7706D+00 7.7039D-01 Trust test= 1.06D+00 RLast= 2.57D-01 DXMaxT set to 1.05D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00270 0.03279 0.06398 0.08018 0.09473 Eigenvalues --- 0.11040 0.11304 0.12263 0.12305 0.12347 Eigenvalues --- 0.12453 0.12559 0.12929 0.16932 0.17380 Eigenvalues --- 0.18026 0.19900 0.22651 RFO step: Lambda=-1.00198241D-04 EMin= 2.70173478D-03 Quartic linear search produced a step of 0.14013. Iteration 1 RMS(Cart)= 0.01816324 RMS(Int)= 0.00015437 Iteration 2 RMS(Cart)= 0.00014054 RMS(Int)= 0.00007747 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09562 -0.00116 0.00046 -0.00682 -0.00636 4.08926 R2 4.52026 0.00099 0.00679 0.01031 0.01709 4.53735 R3 4.57286 0.00028 0.00499 0.00341 0.00840 4.58126 R4 4.33089 0.00036 -0.00178 0.00666 0.00489 4.33578 R5 4.09341 -0.00147 0.00310 -0.00713 -0.00402 4.08938 R6 4.58864 -0.00017 -0.00953 -0.01177 -0.02130 4.56735 R7 4.53892 0.00027 0.00035 -0.00134 -0.00097 4.53795 R8 4.33888 -0.00064 0.00222 -0.00702 -0.00480 4.33408 A1 1.92385 0.00027 0.00192 0.00086 0.00290 1.92676 A2 1.90164 0.00091 0.00235 0.00617 0.00853 1.91017 A3 2.14651 -0.00011 -0.00278 0.00093 -0.00187 2.14465 A4 1.49267 -0.00071 0.00010 -0.00708 -0.00713 1.48554 A5 1.95344 -0.00051 -0.00058 -0.00373 -0.00437 1.94906 A6 1.93548 0.00002 0.00015 0.00065 0.00080 1.93628 A7 1.91006 0.00042 0.00079 0.00285 0.00369 1.91375 A8 1.92958 -0.00020 -0.00043 -0.00266 -0.00308 1.92650 A9 2.17381 -0.00142 -0.00391 -0.00738 -0.01133 2.16248 A10 1.48571 -0.00048 0.00428 -0.00161 0.00253 1.48824 A11 1.90952 0.00142 0.00188 0.00898 0.01080 1.92032 A12 1.93235 0.00069 0.00054 0.00252 0.00295 1.93530 A13 1.65272 0.00056 -0.00090 0.00479 0.00371 1.65643 A14 1.65207 0.00063 -0.00290 0.00391 0.00088 1.65295 D1 -1.89140 -0.00039 -0.01115 -0.00408 -0.01521 -1.90661 D2 0.00344 0.00033 -0.00855 -0.00003 -0.00859 -0.00515 D3 1.93621 0.00002 -0.00839 -0.00242 -0.01084 1.92538 D4 1.91405 -0.00025 0.01094 -0.00118 0.00964 1.92369 D5 -0.00348 -0.00033 0.00880 0.00004 0.00866 0.00518 D6 -1.95435 0.00049 0.00937 0.00668 0.01600 -1.93835 D7 -1.92503 0.00003 0.00758 0.00330 0.01091 -1.91412 D8 -0.00347 -0.00033 0.00858 0.00003 0.00867 0.00520 D9 1.92101 0.00029 0.01060 0.00250 0.01316 1.93417 D10 1.90494 0.00060 -0.00607 0.00233 -0.00383 1.90112 D11 0.00343 0.00033 -0.00847 -0.00002 -0.00857 -0.00515 D12 -1.89763 -0.00104 -0.01205 -0.00913 -0.02121 -1.91884 Item Value Threshold Converged? Maximum Force 0.001465 0.000015 NO RMS Force 0.000663 0.000010 NO Maximum Displacement 0.050188 0.000060 NO RMS Displacement 0.018130 0.000040 NO Predicted change in Energy=-5.864568D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.264511 -0.967010 -0.009383 2 13 0 -1.423998 2.002501 -0.636976 3 17 0 -3.932597 -2.117857 -1.715800 4 17 0 -0.755926 3.145475 1.074814 5 17 0 -3.735744 1.364554 -0.336252 6 17 0 -0.946562 -0.329921 -0.323148 7 35 0 -3.650994 -1.613910 2.157735 8 35 0 -1.058124 2.626328 -2.813465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.549557 0.000000 3 Cl 2.163943 4.943105 0.000000 4 Cl 4.937713 2.164008 6.751402 0.000000 5 Cl 2.401061 2.416937 3.750879 3.747279 0.000000 6 Cl 2.424297 2.401380 3.748680 3.750869 3.263580 7 Br 2.294395 5.084127 3.916317 5.675022 3.885666 8 Br 5.063901 2.293497 5.654623 3.934406 3.859833 6 7 8 6 Cl 0.000000 7 Br 3.888105 0.000000 8 Br 3.866980 7.029611 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.659065 -0.612144 0.014366 2 13 0 -1.668162 0.624007 -0.014755 3 17 0 1.936779 -2.758095 -0.006088 4 17 0 -1.937350 2.771145 0.001604 5 17 0 -0.009399 0.000311 1.628745 6 17 0 -0.008481 0.001570 -1.634834 7 35 0 3.409958 0.870573 0.001158 8 35 0 -3.397618 -0.882232 0.004122 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5865754 0.2081678 0.1732624 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 791.2975409289 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= 2102 LenP2D= 5745. 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= 1.000000 0.000087 -0.000045 -0.000984 Ang= 0.11 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) = -2352.70651991 A.U. after 10 cycles NFock= 10 Conv=0.46D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2102 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 0.000470896 -0.001083105 -0.000429326 2 13 -0.000082232 0.000618409 0.000024804 3 17 -0.000028467 0.000295763 0.000355768 4 17 0.000045852 -0.000192300 -0.000695591 5 17 -0.000379244 0.000067488 0.000373492 6 17 -0.000478652 -0.000393673 0.000473683 7 35 0.000036481 0.000298244 -0.000226593 8 35 0.000415367 0.000389173 0.000123762 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083105 RMS 0.000412515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908707 RMS 0.000395866 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= -7.75D-05 DEPred=-5.86D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 5.59D-02 DXNew= 1.7706D+00 1.6772D-01 Trust test= 1.32D+00 RLast= 5.59D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00272 0.03551 0.05790 0.07211 0.09739 Eigenvalues --- 0.11103 0.11270 0.11987 0.12302 0.12345 Eigenvalues --- 0.12396 0.12537 0.13129 0.16287 0.17112 Eigenvalues --- 0.17619 0.18740 0.21137 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.66351061D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46765 -0.46765 Iteration 1 RMS(Cart)= 0.01142957 RMS(Int)= 0.00006552 Iteration 2 RMS(Cart)= 0.00006505 RMS(Int)= 0.00001706 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08926 -0.00043 -0.00297 -0.00109 -0.00406 4.08520 R2 4.53735 0.00036 0.00799 0.00418 0.01217 4.54952 R3 4.58126 -0.00044 0.00393 -0.00389 0.00004 4.58130 R4 4.33578 -0.00030 0.00229 -0.00453 -0.00225 4.33353 R5 4.08938 -0.00064 -0.00188 -0.00139 -0.00328 4.08611 R6 4.56735 0.00047 -0.00996 0.00956 -0.00040 4.56695 R7 4.53795 0.00052 -0.00045 0.00952 0.00907 4.54702 R8 4.33408 0.00006 -0.00224 0.00213 -0.00012 4.33397 A1 1.92676 0.00001 0.00136 -0.00086 0.00051 1.92727 A2 1.91017 0.00048 0.00399 0.00341 0.00739 1.91756 A3 2.14465 0.00016 -0.00087 0.00038 -0.00052 2.14413 A4 1.48554 -0.00021 -0.00334 0.00191 -0.00143 1.48411 A5 1.94906 -0.00046 -0.00205 -0.00369 -0.00575 1.94331 A6 1.93628 -0.00009 0.00037 -0.00053 -0.00019 1.93609 A7 1.91375 0.00028 0.00173 0.00216 0.00389 1.91764 A8 1.92650 -0.00010 -0.00144 -0.00112 -0.00257 1.92394 A9 2.16248 -0.00090 -0.00530 -0.00573 -0.01107 2.15141 A10 1.48824 -0.00043 0.00118 -0.00189 -0.00073 1.48751 A11 1.92032 0.00091 0.00505 0.00616 0.01118 1.93151 A12 1.93530 0.00045 0.00138 0.00214 0.00348 1.93878 A13 1.65643 0.00023 0.00173 -0.00098 0.00075 1.65718 A14 1.65295 0.00041 0.00041 0.00098 0.00139 1.65434 D1 -1.90661 -0.00022 -0.00711 -0.00199 -0.00910 -1.91571 D2 -0.00515 0.00022 -0.00402 0.00231 -0.00171 -0.00686 D3 1.92538 0.00002 -0.00507 0.00227 -0.00278 1.92259 D4 1.92369 -0.00027 0.00451 -0.00245 0.00203 1.92571 D5 0.00518 -0.00023 0.00405 -0.00232 0.00170 0.00688 D6 -1.93835 0.00035 0.00748 0.00094 0.00842 -1.92993 D7 -1.91412 0.00001 0.00510 -0.00059 0.00453 -1.90958 D8 0.00520 -0.00023 0.00405 -0.00235 0.00171 0.00691 D9 1.93417 0.00015 0.00615 -0.00045 0.00572 1.93990 D10 1.90112 0.00036 -0.00179 0.00388 0.00207 1.90319 D11 -0.00515 0.00022 -0.00401 0.00231 -0.00171 -0.00686 D12 -1.91884 -0.00061 -0.00992 -0.00368 -0.01361 -1.93244 Item Value Threshold Converged? Maximum Force 0.000909 0.000015 NO RMS Force 0.000396 0.000010 NO Maximum Displacement 0.036064 0.000060 NO RMS Displacement 0.011416 0.000040 NO Predicted change in Energy=-2.830945D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.263121 -0.975247 -0.011017 2 13 0 -1.429465 2.005218 -0.639584 3 17 0 -3.943236 -2.130054 -1.707253 4 17 0 -0.755645 3.142617 1.071475 5 17 0 -3.739578 1.361569 -0.340166 6 17 0 -0.947405 -0.331464 -0.327761 7 35 0 -3.647982 -1.607892 2.159338 8 35 0 -1.042025 2.645412 -2.807507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.555357 0.000000 3 Cl 2.161794 4.955747 0.000000 4 Cl 4.941258 2.162275 6.758929 0.000000 5 Cl 2.407501 2.416724 3.755241 3.750829 0.000000 6 Cl 2.424319 2.406179 3.756717 3.750183 3.265386 7 Br 2.293207 5.080389 3.912845 5.667133 3.882475 8 Br 5.085548 2.293436 5.694968 3.921190 3.874638 6 7 8 6 Cl 0.000000 7 Br 3.886907 0.000000 8 Br 3.875550 7.039259 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.668035 -0.614743 0.008392 2 13 0 -1.668131 0.614202 -0.007385 3 17 0 1.965232 -2.755974 -0.004032 4 17 0 -1.942185 2.759022 0.001316 5 17 0 -0.003942 -0.008014 1.630869 6 17 0 -0.007542 -0.005954 -1.634514 7 35 0 3.405174 0.882282 0.000252 8 35 0 -3.410754 -0.876777 0.002464 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5878962 0.2073121 0.1728066 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 790.7332046233 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= 2102 LenP2D= 5744. 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= 0.999999 -0.000049 -0.000111 -0.001029 Ang= -0.12 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) = -2352.70655378 A.U. after 9 cycles NFock= 9 Conv=0.99D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2102 LenP2D= 5744. 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 0.000737543 -0.000077273 -0.000117843 2 13 -0.000102747 0.000120411 -0.000104096 3 17 -0.000047859 0.000075375 -0.000139995 4 17 0.000048386 0.000022983 -0.000081865 5 17 0.000094559 -0.000171786 0.000128861 6 17 -0.000865988 -0.000213423 0.000243345 7 35 0.000027312 0.000140814 0.000060471 8 35 0.000108795 0.000102900 0.000011121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865988 RMS 0.000257666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000776574 RMS 0.000194264 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= -3.39D-05 DEPred=-2.83D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-02 DXNew= 1.7706D+00 9.7551D-02 Trust test= 1.20D+00 RLast= 3.25D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00282 0.02995 0.05586 0.07456 0.09611 Eigenvalues --- 0.10754 0.11384 0.11572 0.12308 0.12347 Eigenvalues --- 0.12381 0.12534 0.12888 0.15159 0.16991 Eigenvalues --- 0.17623 0.20188 0.20980 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.99758416D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26437 -0.28047 0.01610 Iteration 1 RMS(Cart)= 0.00546783 RMS(Int)= 0.00001384 Iteration 2 RMS(Cart)= 0.00001626 RMS(Int)= 0.00000556 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08520 0.00008 -0.00097 0.00036 -0.00061 4.08458 R2 4.54952 -0.00007 0.00294 -0.00003 0.00291 4.55243 R3 4.58130 -0.00078 -0.00012 -0.00651 -0.00663 4.57467 R4 4.33353 0.00001 -0.00067 0.00080 0.00013 4.33366 R5 4.08611 -0.00004 -0.00080 -0.00031 -0.00111 4.08500 R6 4.56695 0.00000 0.00024 -0.00352 -0.00329 4.56366 R7 4.54702 0.00012 0.00241 0.00062 0.00303 4.55005 R8 4.33397 0.00004 0.00005 -0.00056 -0.00051 4.33345 A1 1.92727 -0.00012 0.00009 -0.00112 -0.00103 1.92624 A2 1.91756 0.00010 0.00182 0.00089 0.00271 1.92026 A3 2.14413 0.00027 -0.00011 0.00193 0.00182 2.14595 A4 1.48411 -0.00011 -0.00026 -0.00113 -0.00140 1.48271 A5 1.94331 -0.00021 -0.00145 -0.00143 -0.00288 1.94043 A6 1.93609 -0.00006 -0.00006 -0.00019 -0.00026 1.93583 A7 1.91764 0.00010 0.00097 0.00051 0.00148 1.91912 A8 1.92394 0.00001 -0.00063 -0.00022 -0.00084 1.92310 A9 2.15141 -0.00023 -0.00274 -0.00101 -0.00377 2.14765 A10 1.48751 -0.00031 -0.00023 -0.00187 -0.00211 1.48540 A11 1.93151 0.00027 0.00278 0.00172 0.00451 1.93601 A12 1.93878 0.00015 0.00087 0.00067 0.00154 1.94032 A13 1.65718 0.00014 0.00014 0.00127 0.00140 1.65857 A14 1.65434 0.00028 0.00035 0.00182 0.00217 1.65650 D1 -1.91571 0.00001 -0.00216 0.00596 0.00381 -1.91190 D2 -0.00686 0.00007 -0.00031 0.00646 0.00615 -0.00071 D3 1.92259 -0.00005 -0.00056 0.00574 0.00518 1.92777 D4 1.92571 -0.00024 0.00038 -0.00804 -0.00767 1.91804 D5 0.00688 -0.00007 0.00031 -0.00649 -0.00618 0.00071 D6 -1.92993 0.00019 0.00197 -0.00452 -0.00255 -1.93248 D7 -1.90958 0.00002 0.00102 -0.00565 -0.00461 -1.91420 D8 0.00691 -0.00007 0.00031 -0.00652 -0.00620 0.00071 D9 1.93990 -0.00001 0.00130 -0.00640 -0.00510 1.93480 D10 1.90319 0.00007 0.00061 0.00632 0.00693 1.91012 D11 -0.00686 0.00007 -0.00031 0.00646 0.00615 -0.00071 D12 -1.93244 -0.00011 -0.00326 0.00528 0.00203 -1.93041 Item Value Threshold Converged? Maximum Force 0.000777 0.000015 NO RMS Force 0.000194 0.000010 NO Maximum Displacement 0.013308 0.000060 NO RMS Displacement 0.005462 0.000040 NO Predicted change in Energy=-6.959667D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.261668 -0.978777 -0.011190 2 13 0 -1.431757 2.006402 -0.640319 3 17 0 -3.942689 -2.126319 -1.711573 4 17 0 -0.752008 3.148118 1.064765 5 17 0 -3.738434 1.360542 -0.333300 6 17 0 -0.949792 -0.330902 -0.320719 7 35 0 -3.650829 -1.612576 2.158132 8 35 0 -1.041279 2.643672 -2.808272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.557481 0.000000 3 Cl 2.161468 4.952953 0.000000 4 Cl 4.948468 2.161687 6.760783 0.000000 5 Cl 2.409041 2.414986 3.754938 3.750834 0.000000 6 Cl 2.420810 2.407783 3.757051 3.749968 3.261544 7 Br 2.293274 5.084547 3.914554 5.680038 3.879992 8 Br 5.086839 2.293165 5.689793 3.916448 3.878989 6 7 8 6 Cl 0.000000 7 Br 3.883683 0.000000 8 Br 3.878708 7.042057 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.669771 -0.614588 0.005321 2 13 0 -1.669168 0.613034 -0.004501 3 17 0 1.961156 -2.756311 -0.002442 4 17 0 -1.953315 2.755956 0.001303 5 17 0 -0.000514 -0.001640 1.629489 6 17 0 -0.003975 0.000147 -1.632052 7 35 0 3.408314 0.880921 -0.000026 8 35 0 -3.410166 -0.879446 0.001520 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5884675 0.2071307 0.1726777 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 790.7919751098 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= 2102 LenP2D= 5744. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.31D-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 0.000017 0.000003 -0.000205 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) = -2352.70656322 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= 2102 LenP2D= 5744. 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 0.000617886 0.000129470 0.000097565 2 13 -0.000090367 0.000014198 -0.000024824 3 17 -0.000044681 0.000003720 -0.000179476 4 17 0.000068180 0.000094466 0.000116585 5 17 -0.000046040 -0.000051217 -0.000026655 6 17 -0.000535100 -0.000258415 0.000063681 7 35 0.000005121 0.000054252 0.000035001 8 35 0.000025000 0.000013526 -0.000081877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617886 RMS 0.000188498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558588 RMS 0.000118802 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= -9.44D-06 DEPred=-6.96D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 1.7706D+00 6.7450D-02 Trust test= 1.36D+00 RLast= 2.25D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00280 0.02887 0.04542 0.07639 0.08050 Eigenvalues --- 0.10225 0.11317 0.11686 0.12297 0.12319 Eigenvalues --- 0.12361 0.12541 0.12720 0.16350 0.16972 Eigenvalues --- 0.17696 0.20312 0.22403 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.64663981D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60088 -0.56084 -0.17365 0.13361 Iteration 1 RMS(Cart)= 0.00207848 RMS(Int)= 0.00000668 Iteration 2 RMS(Cart)= 0.00000265 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 4.08458 0.00015 0.00032 0.00022 0.00054 4.08512 R2 4.55243 -0.00003 -0.00005 0.00105 0.00101 4.55343 R3 4.57467 -0.00056 -0.00511 -0.00380 -0.00890 4.56576 R4 4.33366 0.00002 -0.00067 0.00130 0.00063 4.33429 R5 4.08500 0.00016 -0.00026 0.00031 0.00005 4.08504 R6 4.56366 0.00000 0.00086 -0.00132 -0.00046 4.56320 R7 4.55005 0.00011 0.00231 0.00201 0.00432 4.55437 R8 4.33345 0.00009 0.00033 -0.00004 0.00029 4.33374 A1 1.92624 -0.00016 -0.00099 -0.00098 -0.00198 1.92426 A2 1.92026 -0.00004 0.00078 0.00020 0.00099 1.92125 A3 2.14595 0.00016 0.00132 0.00034 0.00166 2.14761 A4 1.48271 0.00008 0.00005 0.00069 0.00074 1.48344 A5 1.94043 -0.00007 -0.00138 -0.00049 -0.00186 1.93857 A6 1.93583 0.00000 -0.00027 0.00033 0.00007 1.93589 A7 1.91912 0.00006 0.00055 0.00064 0.00118 1.92030 A8 1.92310 0.00003 -0.00020 -0.00002 -0.00021 1.92289 A9 2.14765 -0.00002 -0.00119 -0.00055 -0.00173 2.14591 A10 1.48540 -0.00006 -0.00164 0.00000 -0.00163 1.48377 A11 1.93601 0.00001 0.00171 0.00048 0.00220 1.93822 A12 1.94032 -0.00003 0.00067 -0.00033 0.00036 1.94067 A13 1.65857 -0.00006 0.00037 -0.00053 -0.00017 1.65841 A14 1.65650 0.00004 0.00124 -0.00017 0.00106 1.65757 D1 -1.91190 0.00000 0.00396 -0.00420 -0.00024 -1.91214 D2 -0.00071 -0.00002 0.00478 -0.00377 0.00101 0.00030 D3 1.92777 0.00000 0.00445 -0.00318 0.00126 1.92904 D4 1.91804 -0.00012 -0.00581 0.00299 -0.00282 1.91523 D5 0.00071 0.00002 -0.00480 0.00378 -0.00101 -0.00030 D6 -1.93248 0.00007 -0.00333 0.00403 0.00070 -1.93178 D7 -1.91420 0.00001 -0.00405 0.00379 -0.00025 -1.91445 D8 0.00071 0.00002 -0.00481 0.00379 -0.00101 -0.00030 D9 1.93480 -0.00004 -0.00459 0.00347 -0.00113 1.93367 D10 1.91012 0.00002 0.00476 -0.00310 0.00167 1.91179 D11 -0.00071 -0.00002 0.00477 -0.00377 0.00101 0.00030 D12 -1.93041 -0.00001 0.00351 -0.00427 -0.00076 -1.93116 Item Value Threshold Converged? Maximum Force 0.000559 0.000015 NO RMS Force 0.000119 0.000010 NO Maximum Displacement 0.004966 0.000060 NO RMS Displacement 0.002078 0.000040 NO Predicted change in Energy=-3.133661D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.259622 -0.980317 -0.011198 2 13 0 -1.433430 2.007017 -0.640568 3 17 0 -3.942750 -2.124494 -1.713367 4 17 0 -0.751188 3.149342 1.063145 5 17 0 -3.739096 1.359167 -0.332074 6 17 0 -0.952420 -0.332580 -0.319074 7 35 0 -3.650243 -1.612092 2.158806 8 35 0 -1.039706 2.644117 -2.808146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.557421 0.000000 3 Cl 2.161755 4.951461 0.000000 4 Cl 4.949801 2.161712 6.760801 0.000000 5 Cl 2.409573 2.414741 3.753044 3.752193 0.000000 6 Cl 2.416098 2.410071 3.754608 3.751640 3.260021 7 Br 2.293608 5.084162 3.916866 5.681218 3.878242 8 Br 5.087973 2.293318 5.689100 3.914765 3.881847 6 7 8 6 Cl 0.000000 7 Br 3.880114 0.000000 8 Br 3.881215 7.042786 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.670077 -0.615060 0.002938 2 13 0 -1.668798 0.612592 -0.002655 3 17 0 1.958857 -2.757436 -0.001100 4 17 0 -1.955034 2.755266 0.001172 5 17 0 0.001577 -0.001415 1.629465 6 17 0 -0.000593 -0.000171 -1.630555 7 35 0 3.408253 0.881394 -0.000249 8 35 0 -3.411063 -0.878653 0.000639 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5885592 0.2071147 0.1726539 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 790.8536162202 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= 2102 LenP2D= 5745. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.31D-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 0.000037 0.000032 0.000040 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) = -2352.70656753 A.U. after 9 cycles NFock= 9 Conv=0.28D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2102 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 0.000292580 0.000031954 0.000158765 2 13 -0.000123959 -0.000037161 -0.000006920 3 17 -0.000027132 -0.000015514 -0.000088559 4 17 0.000042854 0.000053627 0.000134203 5 17 0.000014281 0.000113839 -0.000086229 6 17 -0.000162504 -0.000091989 -0.000032020 7 35 -0.000010391 0.000003565 -0.000036471 8 35 -0.000025729 -0.000058321 -0.000042769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292580 RMS 0.000096610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205972 RMS 0.000070506 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= -4.31D-06 DEPred=-3.13D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 1.7706D+00 3.5966D-02 Trust test= 1.37D+00 RLast= 1.20D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00292 0.02353 0.04497 0.07138 0.07778 Eigenvalues --- 0.10130 0.11288 0.11747 0.12294 0.12313 Eigenvalues --- 0.12358 0.12547 0.12619 0.16918 0.17608 Eigenvalues --- 0.18169 0.19166 0.22246 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.85850485D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49784 -0.58342 -0.00339 0.12028 -0.03132 Iteration 1 RMS(Cart)= 0.00132639 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08512 0.00009 0.00048 0.00011 0.00060 4.08572 R2 4.55343 0.00008 -0.00030 0.00159 0.00129 4.55472 R3 4.56576 -0.00021 -0.00361 -0.00113 -0.00473 4.56103 R4 4.33429 -0.00003 0.00066 -0.00106 -0.00041 4.33388 R5 4.08504 0.00015 0.00028 0.00054 0.00083 4.08587 R6 4.56320 -0.00009 -0.00058 -0.00190 -0.00248 4.56071 R7 4.55437 0.00001 0.00106 0.00064 0.00169 4.55607 R8 4.33374 0.00002 0.00005 0.00008 0.00013 4.33387 A1 1.92426 -0.00009 -0.00085 -0.00037 -0.00122 1.92304 A2 1.92125 -0.00005 -0.00013 0.00031 0.00018 1.92143 A3 2.14761 0.00002 0.00066 -0.00017 0.00049 2.14810 A4 1.48344 0.00007 0.00039 0.00009 0.00048 1.48392 A5 1.93857 0.00002 -0.00030 -0.00017 -0.00047 1.93810 A6 1.93589 0.00005 0.00010 0.00041 0.00050 1.93640 A7 1.92030 0.00002 0.00023 0.00037 0.00061 1.92091 A8 1.92289 -0.00001 0.00010 -0.00029 -0.00019 1.92270 A9 2.14591 0.00011 0.00009 0.00001 0.00010 2.14602 A10 1.48377 0.00006 -0.00049 0.00044 -0.00005 1.48372 A11 1.93822 -0.00009 0.00005 0.00014 0.00019 1.93841 A12 1.94067 -0.00011 -0.00017 -0.00054 -0.00071 1.93996 A13 1.65841 -0.00009 -0.00015 -0.00029 -0.00044 1.65797 A14 1.65757 -0.00005 0.00025 -0.00024 0.00000 1.65757 D1 -1.91214 -0.00001 -0.00011 0.00019 0.00008 -1.91206 D2 0.00030 -0.00004 -0.00014 0.00054 0.00040 0.00070 D3 1.92904 0.00004 0.00009 0.00100 0.00110 1.93013 D4 1.91523 -0.00003 -0.00062 -0.00089 -0.00151 1.91372 D5 -0.00030 0.00004 0.00015 -0.00054 -0.00040 -0.00070 D6 -1.93178 -0.00001 0.00032 -0.00042 -0.00010 -1.93188 D7 -1.91445 0.00002 0.00021 -0.00041 -0.00020 -1.91466 D8 -0.00030 0.00004 0.00015 -0.00054 -0.00040 -0.00070 D9 1.93367 -0.00006 -0.00022 -0.00095 -0.00117 1.93250 D10 1.91179 0.00000 -0.00006 0.00109 0.00102 1.91282 D11 0.00030 -0.00004 -0.00014 0.00054 0.00040 0.00070 D12 -1.93116 0.00004 0.00000 0.00025 0.00025 -1.93092 Item Value Threshold Converged? Maximum Force 0.000206 0.000015 NO RMS Force 0.000071 0.000010 NO Maximum Displacement 0.003616 0.000060 NO RMS Displacement 0.001327 0.000040 NO Predicted change in Energy=-8.060486D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.258115 -0.980478 -0.011014 2 13 0 -1.434611 2.007111 -0.640299 3 17 0 -3.942069 -2.122654 -1.714595 4 17 0 -0.750785 3.149967 1.062978 5 17 0 -3.738920 1.359493 -0.331471 6 17 0 -0.953290 -0.333251 -0.318119 7 35 0 -3.650237 -1.612232 2.158498 8 35 0 -1.040428 2.642204 -2.808454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.556242 0.000000 3 Cl 2.162071 4.949386 0.000000 4 Cl 4.949823 2.162150 6.760159 0.000000 5 Cl 2.410256 2.413426 3.752287 3.752231 0.000000 6 Cl 2.413594 2.410967 3.752987 3.752499 3.259647 7 Br 2.293393 5.083493 3.917467 5.682035 3.878009 8 Br 5.086023 2.293387 5.685061 3.915317 3.881064 6 7 8 6 Cl 0.000000 7 Br 3.878523 0.000000 8 Br 3.881069 7.041444 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.669318 -0.614745 0.001740 2 13 0 -1.668234 0.613097 -0.001688 3 17 0 1.955829 -2.757746 -0.000340 4 17 0 -1.955343 2.756099 0.000856 5 17 0 0.001325 -0.000372 1.629524 6 17 0 0.000685 0.000176 -1.630123 7 35 0 3.408219 0.880538 -0.000209 8 35 0 -3.409834 -0.879030 0.000230 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5884790 0.2072178 0.1727135 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 790.9412678182 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= 2102 LenP2D= 5745. 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 0.000047 0.000038 0.000074 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) = -2352.70656880 A.U. after 8 cycles NFock= 8 Conv=0.77D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2102 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 0.000105430 -0.000056794 0.000057629 2 13 -0.000031015 0.000063989 0.000047018 3 17 -0.000009677 0.000003961 -0.000011691 4 17 0.000004352 -0.000020014 0.000033404 5 17 -0.000033567 0.000123139 -0.000067368 6 17 0.000011337 -0.000035808 -0.000044611 7 35 -0.000027045 -0.000023993 0.000009249 8 35 -0.000019815 -0.000054479 -0.000023631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123139 RMS 0.000048413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110870 RMS 0.000044359 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= -1.27D-06 DEPred=-8.06D-07 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 6.68D-03 DXNew= 1.7706D+00 2.0032D-02 Trust test= 1.57D+00 RLast= 6.68D-03 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00294 0.02006 0.04420 0.06721 0.07728 Eigenvalues --- 0.10029 0.11239 0.11744 0.12197 0.12310 Eigenvalues --- 0.12337 0.12364 0.12631 0.14838 0.17004 Eigenvalues --- 0.17657 0.20454 0.21586 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.02058875D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.66028 -0.67681 -0.14124 0.19610 -0.03833 Iteration 1 RMS(Cart)= 0.00077270 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08572 0.00001 0.00033 -0.00005 0.00028 4.08600 R2 4.55472 0.00011 0.00084 0.00098 0.00182 4.55654 R3 4.56103 -0.00002 -0.00193 -0.00037 -0.00230 4.55873 R4 4.33388 0.00002 -0.00039 0.00060 0.00021 4.33410 R5 4.08587 0.00002 0.00060 -0.00028 0.00032 4.08619 R6 4.56071 -0.00003 -0.00113 -0.00026 -0.00139 4.55933 R7 4.55607 0.00002 0.00092 0.00047 0.00139 4.55746 R8 4.33387 0.00000 0.00016 -0.00004 0.00012 4.33399 A1 1.92304 -0.00005 -0.00059 -0.00035 -0.00094 1.92211 A2 1.92143 -0.00002 -0.00004 0.00008 0.00004 1.92147 A3 2.14810 -0.00002 -0.00001 -0.00002 -0.00003 2.14807 A4 1.48392 0.00004 0.00047 -0.00008 0.00040 1.48432 A5 1.93810 0.00003 -0.00005 -0.00003 -0.00008 1.93802 A6 1.93640 0.00006 0.00037 0.00038 0.00075 1.93715 A7 1.92091 0.00001 0.00030 0.00021 0.00050 1.92141 A8 1.92270 -0.00002 -0.00009 -0.00025 -0.00034 1.92236 A9 2.14602 0.00010 0.00027 0.00040 0.00067 2.14668 A10 1.48372 0.00006 0.00030 0.00000 0.00030 1.48402 A11 1.93841 -0.00006 -0.00019 -0.00004 -0.00023 1.93818 A12 1.93996 -0.00010 -0.00059 -0.00046 -0.00105 1.93891 A13 1.65797 -0.00006 -0.00048 -0.00003 -0.00051 1.65746 A14 1.65757 -0.00004 -0.00030 0.00011 -0.00019 1.65739 D1 -1.91206 -0.00002 -0.00089 0.00008 -0.00082 -1.91288 D2 0.00070 -0.00003 -0.00079 0.00012 -0.00067 0.00003 D3 1.93013 0.00004 -0.00022 0.00050 0.00028 1.93041 D4 1.91372 -0.00001 0.00033 -0.00052 -0.00018 1.91353 D5 -0.00070 0.00003 0.00079 -0.00012 0.00067 -0.00003 D6 -1.93188 -0.00001 0.00065 -0.00008 0.00057 -1.93131 D7 -1.91466 0.00004 0.00077 0.00014 0.00091 -1.91375 D8 -0.00070 0.00003 0.00080 -0.00012 0.00067 -0.00003 D9 1.93250 -0.00006 0.00027 -0.00062 -0.00035 1.93214 D10 1.91282 0.00000 -0.00037 0.00033 -0.00004 1.91277 D11 0.00070 -0.00003 -0.00079 0.00012 -0.00067 0.00003 D12 -1.93092 0.00002 -0.00067 0.00019 -0.00048 -1.93140 Item Value Threshold Converged? Maximum Force 0.000111 0.000015 NO RMS Force 0.000044 0.000010 NO Maximum Displacement 0.002165 0.000060 NO RMS Displacement 0.000773 0.000040 NO Predicted change in Energy=-3.442465D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.256969 -0.980514 -0.010840 2 13 0 -1.435425 2.007500 -0.640054 3 17 0 -3.941892 -2.122033 -1.714661 4 17 0 -0.750801 3.149486 1.063701 5 17 0 -3.739136 1.360056 -0.332132 6 17 0 -0.953423 -0.333579 -0.318601 7 35 0 -3.650143 -1.611981 2.158684 8 35 0 -1.040666 2.641225 -2.808573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.555581 0.000000 3 Cl 2.162218 4.948757 0.000000 4 Cl 4.948982 2.162319 6.759532 0.000000 5 Cl 2.411220 2.412692 3.751992 3.752407 0.000000 6 Cl 2.412378 2.411702 3.752132 3.752807 3.260181 7 Br 2.293506 5.083163 3.917661 5.681262 3.878799 8 Br 5.084909 2.293451 5.683519 3.916230 3.880193 6 7 8 6 Cl 0.000000 7 Br 3.878601 0.000000 8 Br 3.880339 7.040793 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.668714 -0.614612 0.000810 2 13 0 -1.667977 0.613659 -0.000808 3 17 0 1.954612 -2.757846 0.000017 4 17 0 -1.954118 2.756962 0.000482 5 17 0 0.000591 -0.000618 1.630029 6 17 0 0.000677 -0.000460 -1.630152 7 35 0 3.408195 0.880171 -0.000164 8 35 0 -3.409324 -0.878864 -0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5883511 0.2072721 0.1727474 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 790.9561084577 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= 2102 LenP2D= 5743. 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 0.000026 0.000018 0.000078 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) = -2352.70656935 A.U. after 8 cycles NFock= 8 Conv=0.43D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2102 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 -0.000002706 -0.000082279 0.000024769 2 13 0.000009755 0.000081809 0.000037169 3 17 -0.000000420 0.000010666 0.000021640 4 17 -0.000013680 -0.000043535 -0.000017090 5 17 -0.000012994 0.000069062 -0.000025226 6 17 0.000045080 0.000005849 -0.000020926 7 35 -0.000014517 -0.000008574 -0.000017475 8 35 -0.000010519 -0.000032998 -0.000002860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082279 RMS 0.000034395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070997 RMS 0.000025627 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= -5.49D-07 DEPred=-3.44D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 4.56D-03 DXMaxT set to 1.05D+00 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00290 0.01722 0.04418 0.06435 0.07633 Eigenvalues --- 0.09390 0.10696 0.11341 0.12042 0.12321 Eigenvalues --- 0.12362 0.12397 0.12664 0.13050 0.16989 Eigenvalues --- 0.17771 0.20759 0.22604 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.06684050D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.96536 -1.19591 0.04911 0.30329 -0.12185 Iteration 1 RMS(Cart)= 0.00059374 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08600 -0.00002 -0.00004 -0.00005 -0.00009 4.08591 R2 4.55654 0.00007 0.00163 0.00005 0.00169 4.55823 R3 4.55873 0.00004 -0.00032 -0.00008 -0.00040 4.55833 R4 4.33410 -0.00001 0.00020 -0.00045 -0.00025 4.33385 R5 4.08619 -0.00004 -0.00003 -0.00019 -0.00022 4.08598 R6 4.55933 -0.00001 -0.00108 0.00023 -0.00085 4.55848 R7 4.55746 0.00001 0.00054 0.00020 0.00074 4.55819 R8 4.33399 -0.00001 -0.00003 0.00004 0.00001 4.33400 A1 1.92211 -0.00001 -0.00039 -0.00009 -0.00048 1.92163 A2 1.92147 0.00000 0.00015 -0.00002 0.00013 1.92159 A3 2.14807 -0.00003 -0.00022 0.00003 -0.00020 2.14787 A4 1.48432 -0.00001 -0.00003 -0.00006 -0.00009 1.48423 A5 1.93802 0.00001 0.00002 0.00000 0.00001 1.93803 A6 1.93715 0.00004 0.00056 0.00011 0.00067 1.93782 A7 1.92141 0.00000 0.00031 0.00000 0.00031 1.92172 A8 1.92236 -0.00003 -0.00035 -0.00009 -0.00044 1.92192 A9 2.14668 0.00006 0.00047 0.00032 0.00080 2.14748 A10 1.48402 0.00002 0.00034 -0.00015 0.00019 1.48420 A11 1.93818 -0.00002 -0.00012 -0.00011 -0.00023 1.93795 A12 1.93891 -0.00005 -0.00073 -0.00014 -0.00087 1.93804 A13 1.65746 -0.00001 -0.00019 0.00009 -0.00011 1.65736 A14 1.65739 0.00000 -0.00011 0.00013 0.00001 1.65740 D1 -1.91288 -0.00001 -0.00030 0.00001 -0.00029 -1.91317 D2 0.00003 -0.00001 -0.00017 -0.00004 -0.00021 -0.00018 D3 1.93041 0.00003 0.00042 0.00006 0.00048 1.93089 D4 1.91353 0.00000 -0.00025 -0.00008 -0.00033 1.91320 D5 -0.00003 0.00001 0.00017 0.00004 0.00021 0.00018 D6 -1.93131 0.00000 0.00014 0.00006 0.00020 -1.93111 D7 -1.91375 0.00003 0.00041 0.00018 0.00060 -1.91315 D8 -0.00003 0.00001 0.00017 0.00004 0.00021 0.00018 D9 1.93214 -0.00004 -0.00049 -0.00018 -0.00067 1.93148 D10 1.91277 0.00000 0.00027 -0.00010 0.00017 1.91294 D11 0.00003 -0.00001 -0.00017 -0.00004 -0.00021 -0.00018 D12 -1.93140 0.00001 -0.00014 0.00014 0.00001 -1.93139 Item Value Threshold Converged? Maximum Force 0.000071 0.000015 NO RMS Force 0.000026 0.000010 NO Maximum Displacement 0.001846 0.000060 NO RMS Displacement 0.000594 0.000040 NO Predicted change in Energy=-1.019560D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.256356 -0.980723 -0.010649 2 13 0 -1.435841 2.008091 -0.639898 3 17 0 -3.941745 -2.121658 -1.714612 4 17 0 -0.750594 3.149241 1.064023 5 17 0 -3.739105 1.360602 -0.332262 6 17 0 -0.953211 -0.333296 -0.318710 7 35 0 -3.650566 -1.612347 2.158503 8 35 0 -1.041038 2.640248 -2.808871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.555733 0.000000 3 Cl 2.162170 4.948676 0.000000 4 Cl 4.948773 2.162205 6.759188 0.000000 5 Cl 2.412112 2.412242 3.752078 3.752338 0.000000 6 Cl 2.412165 2.412092 3.752082 3.752474 3.260473 7 Br 2.293376 5.083663 3.917296 5.681588 3.879456 8 Br 5.084202 2.293455 5.682187 3.916981 3.879518 6 7 8 6 Cl 0.000000 7 Br 3.879212 0.000000 8 Br 3.879508 7.040527 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.668513 -0.614369 0.000149 2 13 0 -1.668223 0.614222 -0.000114 3 17 0 1.953945 -2.757616 0.000101 4 17 0 -1.953770 2.757489 0.000168 5 17 0 0.000025 -0.000304 1.630290 6 17 0 0.000149 -0.000267 -1.630183 7 35 0 3.408508 0.879616 -0.000098 8 35 0 -3.408786 -0.879222 -0.000097 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5883005 0.2072910 0.1727600 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 790.9519910836 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= 2102 LenP2D= 5743. 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 0.000008 0.000001 0.000030 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) = -2352.70656954 A.U. after 8 cycles NFock= 8 Conv=0.36D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2102 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 -0.000007413 -0.000013818 -0.000018513 2 13 0.000008105 0.000030395 -0.000000707 3 17 -0.000000794 0.000000479 0.000008061 4 17 -0.000005550 -0.000014756 -0.000006884 5 17 -0.000004649 0.000009102 0.000003566 6 17 0.000018353 -0.000000789 0.000002099 7 35 -0.000006484 -0.000005119 0.000009029 8 35 -0.000001568 -0.000005494 0.000003349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030395 RMS 0.000010394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017100 RMS 0.000007064 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= -1.98D-07 DEPred=-1.02D-07 R= 1.94D+00 Trust test= 1.94D+00 RLast= 2.89D-03 DXMaxT set to 1.05D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00294 0.01722 0.04370 0.06128 0.07489 Eigenvalues --- 0.07912 0.10703 0.11303 0.12133 0.12318 Eigenvalues --- 0.12366 0.12427 0.12732 0.13038 0.16989 Eigenvalues --- 0.17881 0.19283 0.21173 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: 1.19774 -0.17863 -0.11499 0.11577 -0.01989 Iteration 1 RMS(Cart)= 0.00029518 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08591 -0.00001 -0.00006 0.00002 -0.00004 4.08587 R2 4.55823 0.00001 0.00026 0.00003 0.00030 4.55853 R3 4.55833 0.00002 0.00015 0.00000 0.00015 4.55849 R4 4.33385 0.00001 0.00001 0.00010 0.00011 4.33396 R5 4.08598 -0.00002 -0.00011 0.00003 -0.00009 4.08589 R6 4.55848 0.00000 0.00003 -0.00006 -0.00003 4.55845 R7 4.55819 0.00001 0.00010 0.00011 0.00020 4.55840 R8 4.33400 0.00000 0.00000 -0.00004 -0.00004 4.33396 A1 1.92163 0.00001 -0.00004 0.00003 -0.00001 1.92162 A2 1.92159 0.00001 0.00003 0.00004 0.00007 1.92166 A3 2.14787 -0.00001 -0.00005 -0.00004 -0.00009 2.14778 A4 1.48423 0.00000 -0.00004 0.00001 -0.00003 1.48420 A5 1.93803 0.00000 0.00001 -0.00004 -0.00003 1.93801 A6 1.93782 0.00001 0.00010 0.00001 0.00011 1.93793 A7 1.92172 0.00000 0.00004 -0.00001 0.00002 1.92174 A8 1.92192 -0.00001 -0.00008 -0.00005 -0.00013 1.92179 A9 2.14748 0.00001 0.00013 0.00004 0.00016 2.14764 A10 1.48420 0.00000 0.00002 0.00001 0.00003 1.48423 A11 1.93795 0.00000 -0.00002 0.00001 -0.00002 1.93793 A12 1.93804 0.00000 -0.00012 0.00000 -0.00012 1.93792 A13 1.65736 0.00000 0.00001 0.00000 0.00001 1.65737 A14 1.65740 0.00000 0.00002 -0.00003 -0.00001 1.65739 D1 -1.91317 0.00000 -0.00009 0.00025 0.00017 -1.91300 D2 -0.00018 0.00000 -0.00007 0.00030 0.00023 0.00005 D3 1.93089 0.00001 0.00002 0.00032 0.00034 1.93123 D4 1.91320 0.00000 0.00002 -0.00027 -0.00025 1.91296 D5 0.00018 0.00000 0.00007 -0.00030 -0.00023 -0.00005 D6 -1.93111 0.00000 0.00007 -0.00027 -0.00019 -1.93130 D7 -1.91315 0.00001 0.00015 -0.00025 -0.00010 -1.91325 D8 0.00018 0.00000 0.00007 -0.00030 -0.00023 -0.00005 D9 1.93148 -0.00001 -0.00005 -0.00030 -0.00035 1.93113 D10 1.91294 0.00000 -0.00003 0.00029 0.00026 1.91320 D11 -0.00018 0.00000 -0.00007 0.00030 0.00023 0.00005 D12 -1.93139 0.00000 -0.00005 0.00029 0.00024 -1.93114 Item Value Threshold Converged? Maximum Force 0.000017 0.000015 NO RMS Force 0.000007 0.000010 YES Maximum Displacement 0.000698 0.000060 NO RMS Displacement 0.000295 0.000040 NO Predicted change in Energy=-9.342113D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.256277 -0.980773 -0.010639 2 13 0 -1.435869 2.008254 -0.639900 3 17 0 -3.941626 -2.121474 -1.714751 4 17 0 -0.750404 3.149400 1.063878 5 17 0 -3.739075 1.360741 -0.331984 6 17 0 -0.953063 -0.333172 -0.318454 7 35 0 -3.650889 -1.612717 2.158407 8 35 0 -1.041253 2.639900 -2.809033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.555860 0.000000 3 Cl 2.162151 4.948613 0.000000 4 Cl 4.948972 2.162160 6.759200 0.000000 5 Cl 2.412270 2.412228 3.752185 3.752318 0.000000 6 Cl 2.412247 2.412199 3.752223 3.752363 3.260581 7 Br 2.293433 5.084119 3.917233 5.682303 3.879597 8 Br 5.083957 2.293433 5.681575 3.917093 3.879467 6 7 8 6 Cl 0.000000 7 Br 3.879477 0.000000 8 Br 3.879423 7.040626 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.668445 -0.614292 0.000031 2 13 0 -1.668401 0.614365 0.000000 3 17 0 1.953605 -2.757555 0.000073 4 17 0 -1.954111 2.757564 0.000093 5 17 0 -0.000006 0.000083 1.630326 6 17 0 0.000033 0.000118 -1.630255 7 35 0 3.408807 0.879353 -0.000059 8 35 0 -3.408590 -0.879482 -0.000068 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5882888 0.2072844 0.1727559 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 790.9402091252 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= 2102 LenP2D= 5743. 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 0.000002 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) = -2352.70656956 A.U. after 7 cycles NFock= 7 Conv=0.47D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2102 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 -0.000000751 0.000001673 -0.000003596 2 13 0.000002203 0.000008216 -0.000000901 3 17 -0.000000192 -0.000000847 0.000002142 4 17 -0.000002028 -0.000004739 -0.000000286 5 17 0.000002213 -0.000004225 0.000003485 6 17 -0.000000690 -0.000000840 0.000002546 7 35 -0.000000654 0.000000840 -0.000003345 8 35 -0.000000101 -0.000000079 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008216 RMS 0.000002711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004267 RMS 0.000002384 Search for a local minimum. Step number 14 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 DE= -1.13D-08 DEPred=-9.34D-09 R= 1.21D+00 Trust test= 1.21D+00 RLast= 9.85D-04 DXMaxT set to 1.05D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00310 0.01655 0.04444 0.05960 0.07266 Eigenvalues --- 0.07896 0.10862 0.11411 0.11856 0.12221 Eigenvalues --- 0.12329 0.12360 0.12478 0.12904 0.16149 Eigenvalues --- 0.17034 0.18444 0.20910 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: 0.98011 0.07073 -0.09147 0.04446 -0.00383 Iteration 1 RMS(Cart)= 0.00006961 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 4.08587 0.00000 -0.00001 0.00000 -0.00002 4.08586 R2 4.55853 0.00000 0.00001 -0.00003 -0.00002 4.55851 R3 4.55849 0.00000 0.00005 -0.00003 0.00002 4.55851 R4 4.33396 0.00000 -0.00002 0.00001 -0.00002 4.33394 R5 4.08589 0.00000 -0.00002 -0.00002 -0.00003 4.08586 R6 4.55845 0.00000 0.00000 0.00001 0.00002 4.55847 R7 4.55840 0.00000 -0.00002 0.00005 0.00003 4.55843 R8 4.33396 0.00000 0.00000 0.00000 0.00000 4.33396 A1 1.92162 0.00000 0.00001 0.00002 0.00002 1.92164 A2 1.92166 0.00000 0.00000 0.00001 0.00002 1.92168 A3 2.14778 0.00000 0.00000 -0.00001 -0.00002 2.14777 A4 1.48420 0.00000 -0.00002 0.00001 -0.00001 1.48418 A5 1.93801 0.00000 0.00000 -0.00002 -0.00002 1.93799 A6 1.93793 0.00000 0.00000 0.00001 0.00001 1.93794 A7 1.92174 0.00000 0.00000 -0.00001 -0.00001 1.92173 A8 1.92179 0.00000 -0.00001 -0.00003 -0.00003 1.92176 A9 2.14764 0.00000 0.00001 0.00003 0.00004 2.14768 A10 1.48423 0.00000 0.00000 -0.00002 -0.00002 1.48421 A11 1.93793 0.00000 0.00000 0.00000 0.00000 1.93794 A12 1.93792 0.00000 0.00000 0.00000 0.00000 1.93792 A13 1.65737 0.00000 0.00001 0.00001 0.00002 1.65739 A14 1.65739 0.00000 0.00001 0.00000 0.00001 1.65740 D1 -1.91300 0.00000 0.00002 -0.00007 -0.00005 -1.91305 D2 0.00005 0.00000 0.00001 -0.00005 -0.00004 0.00001 D3 1.93123 0.00000 0.00001 -0.00004 -0.00003 1.93119 D4 1.91296 0.00000 -0.00001 0.00007 0.00006 1.91301 D5 -0.00005 0.00000 -0.00001 0.00005 0.00004 -0.00001 D6 -1.93130 0.00000 -0.00001 0.00007 0.00006 -1.93124 D7 -1.91325 0.00000 -0.00001 0.00009 0.00008 -1.91317 D8 -0.00005 0.00000 -0.00001 0.00005 0.00004 -0.00001 D9 1.93113 0.00000 -0.00002 0.00005 0.00003 1.93116 D10 1.91320 0.00000 0.00001 -0.00007 -0.00006 1.91314 D11 0.00005 0.00000 0.00001 -0.00005 -0.00004 0.00001 D12 -1.93114 0.00000 0.00002 -0.00005 -0.00003 -1.93118 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000164 0.000060 NO RMS Displacement 0.000070 0.000040 NO Predicted change in Energy=-8.103928D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.256275 -0.980782 -0.010650 2 13 0 -1.435859 2.008286 -0.639913 3 17 0 -3.941661 -2.121557 -1.714687 4 17 0 -0.750433 3.149314 1.063936 5 17 0 -3.739063 1.360720 -0.332032 6 17 0 -0.953060 -0.333166 -0.318513 7 35 0 -3.650878 -1.612635 2.158413 8 35 0 -1.041227 2.639981 -2.809029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.555899 0.000000 3 Cl 2.162143 4.948716 0.000000 4 Cl 4.948906 2.162141 6.759198 0.000000 5 Cl 2.412261 2.412236 3.752203 3.752294 0.000000 6 Cl 2.412257 2.412217 3.752249 3.752318 3.260559 7 Br 2.293422 5.084094 3.917201 5.682132 3.879554 8 Br 5.084023 2.293434 5.681756 3.917122 3.879477 6 7 8 6 Cl 0.000000 7 Br 3.879488 0.000000 8 Br 3.879439 7.040633 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.668459 -0.614313 0.000016 2 13 0 -1.668423 0.614358 0.000006 3 17 0 1.953730 -2.757554 0.000051 4 17 0 -1.953993 2.757558 0.000068 5 17 0 -0.000003 0.000027 1.630299 6 17 0 0.000007 0.000059 -1.630260 7 35 0 3.408758 0.879389 -0.000040 8 35 0 -3.408646 -0.879450 -0.000045 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5882909 0.2072839 0.1727555 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 790.9404712475 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= 2102 LenP2D= 5743. 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 0.000000 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) = -2352.70656956 A.U. after 6 cycles NFock= 6 Conv=0.38D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2102 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 0.000001890 0.000004280 -0.000003834 2 13 -0.000000490 0.000001408 -0.000003534 3 17 -0.000000444 -0.000001529 -0.000000097 4 17 -0.000000201 -0.000000962 0.000002728 5 17 0.000001338 -0.000002299 0.000002473 6 17 -0.000001320 -0.000000963 0.000002024 7 35 -0.000000715 -0.000000212 -0.000000541 8 35 -0.000000057 0.000000277 0.000000781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004280 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002985 RMS 0.000001396 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= -1.02D-09 DEPred=-8.10D-10 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.97D-04 DXMaxT set to 1.05D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00310 0.01677 0.04231 0.05645 0.06615 Eigenvalues --- 0.08145 0.09023 0.11286 0.11711 0.12289 Eigenvalues --- 0.12334 0.12379 0.12504 0.13068 0.14055 Eigenvalues --- 0.17080 0.19993 0.21322 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: 1.88308 -0.79350 -0.14810 0.08803 -0.02952 Iteration 1 RMS(Cart)= 0.00004917 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 4.08586 0.00000 0.00000 0.00000 0.00000 4.08586 R2 4.55851 0.00000 -0.00003 -0.00001 -0.00004 4.55847 R3 4.55851 0.00000 -0.00001 0.00000 -0.00002 4.55849 R4 4.33394 0.00000 0.00001 -0.00001 0.00000 4.33394 R5 4.08586 0.00000 -0.00002 0.00001 0.00000 4.08585 R6 4.55847 0.00000 0.00002 -0.00003 -0.00001 4.55846 R7 4.55843 0.00000 0.00005 -0.00001 0.00004 4.55847 R8 4.33396 0.00000 0.00000 -0.00001 -0.00001 4.33395 A1 1.92164 0.00000 0.00002 0.00002 0.00004 1.92168 A2 1.92168 0.00000 0.00002 0.00001 0.00002 1.92170 A3 2.14777 0.00000 -0.00001 -0.00002 -0.00003 2.14774 A4 1.48418 0.00000 0.00000 0.00000 0.00001 1.48419 A5 1.93799 0.00000 -0.00002 -0.00001 -0.00003 1.93795 A6 1.93794 0.00000 0.00000 0.00000 0.00000 1.93794 A7 1.92173 0.00000 -0.00001 -0.00001 -0.00002 1.92171 A8 1.92176 0.00000 -0.00003 -0.00002 -0.00004 1.92172 A9 2.14768 0.00000 0.00002 0.00001 0.00003 2.14772 A10 1.48421 0.00000 -0.00002 0.00001 -0.00001 1.48420 A11 1.93794 0.00000 0.00001 0.00000 0.00001 1.93794 A12 1.93792 0.00000 0.00001 0.00000 0.00001 1.93793 A13 1.65739 0.00000 0.00001 0.00000 0.00001 1.65740 A14 1.65740 0.00000 0.00000 -0.00001 0.00000 1.65740 D1 -1.91305 0.00000 -0.00004 0.00001 -0.00003 -1.91308 D2 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 D3 1.93119 0.00000 -0.00002 0.00002 0.00000 1.93120 D4 1.91301 0.00000 0.00004 0.00000 0.00005 1.91306 D5 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 D6 -1.93124 0.00000 0.00004 -0.00001 0.00003 -1.93121 D7 -1.91317 0.00000 0.00005 -0.00001 0.00005 -1.91312 D8 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 D9 1.93116 0.00000 0.00002 -0.00002 0.00001 1.93117 D10 1.91314 0.00000 -0.00004 0.00002 -0.00002 1.91312 D11 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 D12 -1.93118 0.00000 -0.00002 0.00002 0.00000 -1.93118 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000131 0.000060 NO RMS Displacement 0.000049 0.000040 NO Predicted change in Energy=-3.979471D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.256263 -0.980773 -0.010673 2 13 0 -1.435857 2.008304 -0.639930 3 17 0 -3.941674 -2.121625 -1.714648 4 17 0 -0.750443 3.149246 1.063981 5 17 0 -3.739049 1.360709 -0.332043 6 17 0 -0.953053 -0.333168 -0.318535 7 35 0 -3.650885 -1.612566 2.158406 8 35 0 -1.041232 2.640033 -2.809033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.555900 0.000000 3 Cl 2.162143 4.948783 0.000000 4 Cl 4.948845 2.162141 6.759202 0.000000 5 Cl 2.412239 2.412233 3.752240 3.752268 0.000000 6 Cl 2.412249 2.412237 3.752274 3.752280 3.260549 7 Br 2.293424 5.084067 3.917174 5.682005 3.879494 8 Br 5.084035 2.293429 5.681868 3.917154 3.879480 6 7 8 6 Cl 0.000000 7 Br 3.879483 0.000000 8 Br 3.879469 7.040620 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.668444 -0.614330 0.000001 2 13 0 -1.668438 0.614347 0.000007 3 17 0 1.953815 -2.757558 0.000023 4 17 0 -1.953908 2.757559 0.000030 5 17 0 0.000004 0.000016 1.630273 6 17 0 0.000000 0.000032 -1.630275 7 35 0 3.408715 0.879407 -0.000013 8 35 0 -3.408674 -0.879438 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5882904 0.2072847 0.1727558 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 790.9410773418 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= 2102 LenP2D= 5743. 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 0.000001 0.000000 0.000000 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) = -2352.70656956 A.U. after 6 cycles NFock= 6 Conv=0.33D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2102 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 0.000001628 0.000001911 -0.000001513 2 13 -0.000000264 -0.000001197 -0.000000988 3 17 0.000000022 -0.000000538 -0.000000808 4 17 0.000000172 0.000000186 0.000001923 5 17 -0.000000051 -0.000000157 0.000000509 6 17 -0.000001200 -0.000000101 0.000000405 7 35 -0.000000482 -0.000000659 -0.000000115 8 35 0.000000175 0.000000557 0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001923 RMS 0.000000891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001371 RMS 0.000000511 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= -5.84D-10 DEPred=-3.98D-10 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.35D-04 DXMaxT set to 1.05D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00303 0.01677 0.03973 0.05462 0.06174 Eigenvalues --- 0.07707 0.08253 0.11300 0.11909 0.12309 Eigenvalues --- 0.12358 0.12437 0.12740 0.13581 0.13816 Eigenvalues --- 0.17129 0.19354 0.21223 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: 1.45452 -0.66194 0.17636 0.03613 -0.00507 Iteration 1 RMS(Cart)= 0.00002725 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 4.08586 0.00000 0.00000 0.00000 0.00000 4.08586 R2 4.55847 0.00000 -0.00002 0.00000 -0.00001 4.55846 R3 4.55849 0.00000 -0.00002 0.00000 -0.00002 4.55847 R4 4.33394 0.00000 0.00000 0.00001 0.00001 4.33395 R5 4.08585 0.00000 0.00001 0.00000 0.00001 4.08586 R6 4.55846 0.00000 -0.00001 0.00001 0.00000 4.55846 R7 4.55847 0.00000 0.00001 -0.00001 0.00000 4.55847 R8 4.33395 0.00000 0.00000 0.00000 0.00000 4.33395 A1 1.92168 0.00000 0.00001 0.00000 0.00002 1.92170 A2 1.92170 0.00000 0.00001 0.00000 0.00000 1.92171 A3 2.14774 0.00000 -0.00001 0.00000 -0.00001 2.14773 A4 1.48419 0.00000 0.00001 0.00000 0.00001 1.48420 A5 1.93795 0.00000 -0.00001 0.00000 -0.00001 1.93794 A6 1.93794 0.00000 0.00000 0.00000 0.00000 1.93794 A7 1.92171 0.00000 0.00000 0.00000 -0.00001 1.92171 A8 1.92172 0.00000 -0.00001 0.00000 -0.00001 1.92171 A9 2.14772 0.00000 0.00001 0.00000 0.00001 2.14772 A10 1.48420 0.00000 0.00000 0.00000 0.00000 1.48420 A11 1.93794 0.00000 0.00000 0.00000 0.00000 1.93794 A12 1.93793 0.00000 0.00000 0.00000 0.00001 1.93794 A13 1.65740 0.00000 0.00000 0.00000 0.00000 1.65740 A14 1.65740 0.00000 0.00000 0.00000 0.00000 1.65739 D1 -1.91308 0.00000 -0.00001 -0.00001 -0.00002 -1.91310 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 1.93120 0.00000 0.00000 -0.00001 -0.00001 1.93119 D4 1.91306 0.00000 0.00001 0.00002 0.00003 1.91309 D5 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D6 -1.93121 0.00000 0.00001 0.00001 0.00002 -1.93119 D7 -1.91312 0.00000 0.00001 0.00001 0.00002 -1.91310 D8 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D9 1.93117 0.00000 0.00000 0.00001 0.00002 1.93119 D10 1.91312 0.00000 -0.00001 -0.00001 -0.00002 1.91310 D11 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D12 -1.93118 0.00000 0.00000 -0.00001 -0.00001 -1.93119 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000072 0.000060 NO RMS Displacement 0.000027 0.000040 YES Predicted change in Energy=-5.344617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.256257 -0.980764 -0.010683 2 13 0 -1.435858 2.008304 -0.639935 3 17 0 -3.941678 -2.121660 -1.714627 4 17 0 -0.750450 3.149211 1.064006 5 17 0 -3.739052 1.360708 -0.332061 6 17 0 -0.953058 -0.333173 -0.318557 7 35 0 -3.650875 -1.612528 2.158410 8 35 0 -1.041227 2.640061 -2.809028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.555888 0.000000 3 Cl 2.162145 4.948807 0.000000 4 Cl 4.948810 2.162145 6.759202 0.000000 5 Cl 2.412232 2.412234 3.752256 3.752264 0.000000 6 Cl 2.412237 2.412238 3.752272 3.752270 3.260549 7 Br 2.293428 5.084040 3.917167 5.681931 3.879478 8 Br 5.084041 2.293428 5.681929 3.917164 3.879481 6 7 8 6 Cl 0.000000 7 Br 3.879476 0.000000 8 Br 3.879477 7.040612 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.668435 -0.614338 0.000000 2 13 0 -1.668434 0.614338 0.000004 3 17 0 1.953856 -2.757562 0.000009 4 17 0 -1.953859 2.757560 0.000012 5 17 0 0.000003 -0.000004 1.630273 6 17 0 0.000000 0.000003 -1.630276 7 35 0 3.408690 0.879423 -0.000005 8 35 0 -3.408690 -0.879422 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5882897 0.2072853 0.1727562 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 790.9415009326 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= 2102 LenP2D= 5743. 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 0.000001 0.000000 0.000000 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. DSYEVD-2 returned Info= 12968 IAlg= 4 N= 130 NDim= 130 NE2= 12827618 trying DSYEV. DSYEVD-2 returned Info= 12968 IAlg= 4 N= 130 NDim= 130 NE2= 12827618 trying DSYEV. SCF Done: E(RB3LYP) = -2352.70656956 A.U. after 5 cycles NFock= 5 Conv=0.86D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2102 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 0.000000335 -0.000000049 -0.000000454 2 13 0.000000172 -0.000000448 0.000000271 3 17 0.000000212 0.000000098 -0.000000658 4 17 -0.000000108 -0.000000154 0.000000831 5 17 -0.000000104 0.000000363 0.000000014 6 17 -0.000000381 0.000000208 -0.000000022 7 35 -0.000000359 -0.000000560 -0.000000603 8 35 0.000000232 0.000000541 0.000000623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000831 RMS 0.000000393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000139 Search for a local minimum. Step number 17 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 17 DE= -6.73D-11 DEPred=-5.34D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 7.34D-05 DXMaxT set to 1.05D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00303 0.01679 0.04108 0.05369 0.06155 Eigenvalues --- 0.07308 0.08097 0.11174 0.11703 0.12048 Eigenvalues --- 0.12317 0.12360 0.12450 0.13440 0.13646 Eigenvalues --- 0.17055 0.18048 0.21094 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.23635 -0.29071 0.05748 -0.00022 -0.00290 Iteration 1 RMS(Cart)= 0.00000308 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 4.08586 0.00000 0.00000 0.00000 0.00000 4.08586 R2 4.55846 0.00000 0.00000 0.00000 0.00000 4.55846 R3 4.55847 0.00000 0.00000 0.00000 0.00000 4.55846 R4 4.33395 0.00000 0.00000 0.00000 0.00000 4.33395 R5 4.08586 0.00000 0.00000 0.00000 0.00000 4.08586 R6 4.55846 0.00000 0.00000 0.00000 0.00000 4.55846 R7 4.55847 0.00000 0.00000 0.00000 0.00000 4.55847 R8 4.33395 0.00000 0.00000 0.00000 0.00000 4.33395 A1 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A2 1.92171 0.00000 0.00000 0.00000 0.00000 1.92171 A3 2.14773 0.00000 0.00000 0.00000 0.00000 2.14772 A4 1.48420 0.00000 0.00000 0.00000 0.00000 1.48420 A5 1.93794 0.00000 0.00000 0.00000 0.00000 1.93794 A6 1.93794 0.00000 0.00000 0.00000 0.00000 1.93794 A7 1.92171 0.00000 0.00000 0.00000 0.00000 1.92171 A8 1.92171 0.00000 0.00000 0.00000 0.00000 1.92171 A9 2.14772 0.00000 0.00000 0.00000 0.00000 2.14772 A10 1.48420 0.00000 0.00000 0.00000 0.00000 1.48420 A11 1.93794 0.00000 0.00000 0.00000 0.00000 1.93794 A12 1.93794 0.00000 0.00000 0.00000 0.00000 1.93794 A13 1.65740 0.00000 0.00000 0.00000 0.00000 1.65740 A14 1.65739 0.00000 0.00000 0.00000 0.00000 1.65740 D1 -1.91310 0.00000 0.00000 0.00000 0.00000 -1.91310 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 1.93119 0.00000 0.00000 0.00000 0.00000 1.93119 D4 1.91309 0.00000 0.00000 0.00000 0.00000 1.91310 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -1.93119 0.00000 0.00000 0.00000 0.00000 -1.93119 D7 -1.91310 0.00000 0.00000 0.00000 0.00000 -1.91310 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.93119 0.00000 0.00000 0.00000 0.00000 1.93119 D10 1.91310 0.00000 0.00000 0.00000 0.00000 1.91310 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.93119 0.00000 0.00000 0.00000 0.00000 -1.93119 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000010 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-3.310876D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1621 -DE/DX = 0.0 ! ! R2 R(1,5) 2.4122 -DE/DX = 0.0 ! ! R3 R(1,6) 2.4122 -DE/DX = 0.0 ! ! R4 R(1,7) 2.2934 -DE/DX = 0.0 ! ! R5 R(2,4) 2.1621 -DE/DX = 0.0 ! ! R6 R(2,5) 2.4122 -DE/DX = 0.0 ! ! R7 R(2,6) 2.4122 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2934 -DE/DX = 0.0 ! ! A1 A(3,1,5) 110.1053 -DE/DX = 0.0 ! ! A2 A(3,1,6) 110.1058 -DE/DX = 0.0 ! ! A3 A(3,1,7) 123.0557 -DE/DX = 0.0 ! ! A4 A(5,1,6) 85.0382 -DE/DX = 0.0 ! ! A5 A(5,1,7) 111.036 -DE/DX = 0.0 ! ! A6 A(6,1,7) 111.0357 -DE/DX = 0.0 ! ! A7 A(4,2,5) 110.1056 -DE/DX = 0.0 ! ! A8 A(4,2,6) 110.1057 -DE/DX = 0.0 ! ! A9 A(4,2,8) 123.0556 -DE/DX = 0.0 ! ! A10 A(5,2,6) 85.0381 -DE/DX = 0.0 ! ! A11 A(5,2,8) 111.0361 -DE/DX = 0.0 ! ! A12 A(6,2,8) 111.0357 -DE/DX = 0.0 ! ! A13 A(1,5,2) 94.962 -DE/DX = 0.0 ! ! A14 A(1,6,2) 94.9617 -DE/DX = 0.0 ! ! D1 D(3,1,5,2) -109.6126 -DE/DX = 0.0 ! ! D2 D(6,1,5,2) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,5,2) 110.6488 -DE/DX = 0.0 ! ! D4 D(3,1,6,2) 109.6121 -DE/DX = 0.0 ! ! D5 D(5,1,6,2) 0.0 -DE/DX = 0.0 ! ! D6 D(7,1,6,2) -110.649 -DE/DX = 0.0 ! ! D7 D(4,2,5,1) -109.6125 -DE/DX = 0.0 ! ! D8 D(6,2,5,1) 0.0 -DE/DX = 0.0 ! ! D9 D(8,2,5,1) 110.6488 -DE/DX = 0.0 ! ! D10 D(4,2,6,1) 109.6124 -DE/DX = 0.0 ! ! D11 D(5,2,6,1) 0.0 -DE/DX = 0.0 ! ! D12 D(8,2,6,1) -110.6491 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.256257 -0.980764 -0.010683 2 13 0 -1.435858 2.008304 -0.639935 3 17 0 -3.941678 -2.121660 -1.714627 4 17 0 -0.750450 3.149211 1.064006 5 17 0 -3.739052 1.360708 -0.332061 6 17 0 -0.953058 -0.333173 -0.318557 7 35 0 -3.650875 -1.612528 2.158410 8 35 0 -1.041227 2.640061 -2.809028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.555888 0.000000 3 Cl 2.162145 4.948807 0.000000 4 Cl 4.948810 2.162145 6.759202 0.000000 5 Cl 2.412232 2.412234 3.752256 3.752264 0.000000 6 Cl 2.412237 2.412238 3.752272 3.752270 3.260549 7 Br 2.293428 5.084040 3.917167 5.681931 3.879478 8 Br 5.084041 2.293428 5.681929 3.917164 3.879481 6 7 8 6 Cl 0.000000 7 Br 3.879476 0.000000 8 Br 3.879477 7.040612 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.668435 -0.614338 0.000000 2 13 0 -1.668434 0.614338 0.000004 3 17 0 1.953856 -2.757562 0.000009 4 17 0 -1.953859 2.757560 0.000012 5 17 0 0.000003 -0.000004 1.630273 6 17 0 0.000000 0.000003 -1.630276 7 35 0 3.408690 0.879423 -0.000005 8 35 0 -3.408690 -0.879422 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5882897 0.2072853 0.1727562 ********************************************************************** 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 -- -101.63986-101.63986-101.59181-101.59181 -56.18827 Alpha occ. eigenvalues -- -56.18827 -9.53887 -9.53883 -9.49038 -9.49038 Alpha occ. eigenvalues -- -7.29721 -7.29721 -7.29482 -7.29481 -7.29072 Alpha occ. eigenvalues -- -7.29071 -7.25066 -7.25066 -7.24342 -7.24342 Alpha occ. eigenvalues -- -7.24325 -7.24324 -4.29122 -4.29122 -2.84298 Alpha occ. eigenvalues -- -2.84293 -2.84284 -2.84283 -2.84198 -2.84197 Alpha occ. eigenvalues -- -0.91440 -0.88986 -0.85410 -0.85218 -0.83514 Alpha occ. eigenvalues -- -0.83457 -0.52271 -0.50055 -0.45937 -0.43796 Alpha occ. eigenvalues -- -0.43222 -0.41834 -0.40300 -0.39927 -0.39609 Alpha occ. eigenvalues -- -0.38267 -0.36308 -0.35821 -0.35609 -0.35579 Alpha occ. eigenvalues -- -0.33864 -0.33520 -0.33514 -0.33365 Alpha virt. eigenvalues -- -0.11867 -0.09773 -0.06599 -0.00797 -0.00663 Alpha virt. eigenvalues -- -0.00153 0.01173 0.01959 0.04861 0.05045 Alpha virt. eigenvalues -- 0.05270 0.05353 0.06181 0.06733 0.15923 Alpha virt. eigenvalues -- 0.22620 0.28624 0.30300 0.31556 0.32149 Alpha virt. eigenvalues -- 0.33496 0.35624 0.44418 0.45118 0.45735 Alpha virt. eigenvalues -- 0.46306 0.46464 0.47999 0.61439 0.61634 Alpha virt. eigenvalues -- 0.61649 0.62147 0.65199 0.69500 0.70120 Alpha virt. eigenvalues -- 0.73823 0.74031 0.75092 0.77546 0.77870 Alpha virt. eigenvalues -- 0.78683 0.81053 0.97015 1.01207 4.56772 Alpha virt. eigenvalues -- 4.57474 4.57827 4.58219 4.61237 4.61481 Alpha virt. eigenvalues -- 4.61701 4.70763 5.87202 5.88653 5.90750 Alpha virt. eigenvalues -- 5.94501 5.95722 5.95847 5.97448 5.98910 Alpha virt. eigenvalues -- 5.99822 5.99884 6.01192 6.03057 6.84949 Alpha virt. eigenvalues -- 6.87881 8.69158 8.75326 8.78472 8.92111 Alpha virt. eigenvalues -- 122.01179 122.01334 218.27008 218.31900 218.36184 Alpha virt. eigenvalues -- 218.51338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.268784 -0.063619 0.291350 -0.002039 0.110602 0.110603 2 Al -0.063619 11.268784 -0.002039 0.291350 0.110602 0.110603 3 Cl 0.291350 -0.002039 17.102224 0.000000 -0.013661 -0.013661 4 Cl -0.002039 0.291350 0.000000 17.102224 -0.013661 -0.013661 5 Cl 0.110602 0.110602 -0.013661 -0.013661 17.278974 -0.042794 6 Cl 0.110603 0.110603 -0.013661 -0.013661 -0.042794 17.278971 7 Br 0.294731 -0.002945 -0.020237 0.001031 -0.017799 -0.017800 8 Br -0.002945 0.294731 0.001031 -0.020237 -0.017799 -0.017799 7 8 1 Al 0.294731 -0.002945 2 Al -0.002945 0.294731 3 Cl -0.020237 0.001031 4 Cl 0.001031 -0.020237 5 Cl -0.017799 -0.017799 6 Cl -0.017800 -0.017799 7 Br 7.015831 0.000248 8 Br 0.000248 7.015831 Mulliken charges: 1 1 Al 0.992532 2 Al 0.992532 3 Cl -0.345008 4 Cl -0.345008 5 Cl -0.394464 6 Cl -0.394463 7 Br -0.253061 8 Br -0.253061 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.992532 2 Al 0.992532 3 Cl -0.345008 4 Cl -0.345008 5 Cl -0.394464 6 Cl -0.394463 7 Br -0.253061 8 Br -0.253061 Electronic spatial extent (au): = 2881.4212 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.6842 YY= -121.6714 ZZ= -109.8443 XY= 1.5045 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6176 YY= -5.6047 ZZ= 6.2223 XY= 1.5045 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0001 ZZZ= -0.0003 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0003 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3402.6208 YYYY= -1611.4265 ZZZZ= -569.3319 XXXY= 227.0846 XXXZ= 0.0002 YYYX= 302.3796 YYYZ= -0.0001 ZZZX= 0.0001 ZZZY= 0.0001 XXYY= -846.6953 XXZZ= -624.1960 YYZZ= -344.1251 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= 64.2972 N-N= 7.909415009326D+02 E-N=-7.161983132226D+03 KE= 2.328057133572D+03 1\1\GINC-CX1-15-37-1\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,-3.2562574525,-0.9807637582,-0.010682748 \Al,-1.4358578718,2.008303836,-0.639935473\Cl,-3.9416777457,-2.1216595 276,-1.7146274387\Cl,-0.7504503517,3.1492109843,1.06400606\Cl,-3.73905 22724,1.3607076321,-0.3320609792\Cl,-0.9530577889,-0.3331727437,-0.318 5570784\Br,-3.6508750555,-1.6125277464,2.1584098255\Br,-1.0412270313,2 .6400613737,-2.8090277184\\Version=ES64L-G09RevD.01\State=1-A\HF=-2352 .7065696\RMSD=8.583e-10\RMSF=3.931e-07\Dipole=-0.0000042,0.0000028,0.0 00002\Quadrupole=2.7415726,-0.5011187,-2.2404539,-3.1083832,-1.0999264 ,-1.8638096\PG=C01 [X(Al2Br2Cl4)]\\@ BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 14 minutes 12.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 24 18:20:12 2014.