Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86277/Gau-8295.inp" -scrdir="/home/scan-user-1/run/86277/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 8296. 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.6338967.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. Br -4.27458 1.41236 0. Al -1.48497 1.88498 -0.59876 Cl -3.74151 -1.80393 1.80693 Cl -3.74151 -1.80393 -1.80693 Cl -0.57352 3.39796 0.77883 Cl -0.68958 -0.65744 0. Br -1.13886 2.41437 -2.90355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.39 estimate D2E/DX2 ! ! R2 R(1,4) 2.24 estimate D2E/DX2 ! ! R3 R(1,5) 2.24 estimate D2E/DX2 ! ! R4 R(1,7) 2.39 estimate D2E/DX2 ! ! R5 R(2,3) 2.892 estimate D2E/DX2 ! ! R6 R(3,6) 2.24 estimate D2E/DX2 ! ! R7 R(3,7) 2.7304 estimate D2E/DX2 ! ! R8 R(3,8) 2.39 estimate D2E/DX2 ! ! A1 A(2,1,4) 107.1877 estimate D2E/DX2 ! ! A2 A(2,1,5) 107.1877 estimate D2E/DX2 ! ! A3 A(2,1,7) 120.0 estimate D2E/DX2 ! ! A4 A(4,1,5) 107.5431 estimate D2E/DX2 ! ! A5 A(4,1,7) 107.1877 estimate D2E/DX2 ! ! A6 A(5,1,7) 107.1877 estimate D2E/DX2 ! ! A7 A(1,2,3) 70.0765 estimate D2E/DX2 ! ! A8 A(2,3,6) 112.0577 estimate D2E/DX2 ! ! A9 A(2,3,7) 94.785 estimate D2E/DX2 ! ! A10 A(2,3,8) 112.0577 estimate D2E/DX2 ! ! A11 A(6,3,7) 112.0577 estimate D2E/DX2 ! ! A12 A(6,3,8) 112.6151 estimate D2E/DX2 ! ! A13 A(7,3,8) 112.0577 estimate D2E/DX2 ! ! A14 A(1,7,3) 73.0638 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 135.1168 estimate D2E/DX2 ! ! D2 D(5,1,2,3) -109.6731 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 12.7218 estimate D2E/DX2 ! ! D4 D(2,1,7,3) -13.2521 estimate D2E/DX2 ! ! D5 D(4,1,7,3) -135.647 estimate D2E/DX2 ! ! D6 D(5,1,7,3) 109.1429 estimate D2E/DX2 ! ! D7 D(1,2,3,6) -125.7817 estimate D2E/DX2 ! ! D8 D(1,2,3,7) -9.6438 estimate D2E/DX2 ! ! D9 D(1,2,3,8) 106.4942 estimate D2E/DX2 ! ! D10 D(2,3,7,1) 9.4761 estimate D2E/DX2 ! ! D11 D(6,3,7,1) 125.6141 estimate D2E/DX2 ! ! D12 D(8,3,7,1) -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 35 0 -4.274585 1.412361 0.000000 3 13 0 -1.484968 1.884984 -0.598759 4 17 0 -3.741512 -1.803931 1.806934 5 17 0 -3.741512 -1.803931 -1.806934 6 17 0 -0.573522 3.397963 0.778834 7 17 0 -0.689585 -0.657439 0.000000 8 35 0 -1.138862 2.414367 -2.903551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.390000 0.000000 3 Al 3.060267 2.892031 0.000000 4 Cl 2.240000 3.727427 4.948479 0.000000 5 Cl 2.240000 3.727427 4.489963 3.613868 0.000000 6 Cl 4.830447 4.271658 2.240000 6.176799 6.616801 7 Cl 2.390000 4.139601 2.730396 3.727427 3.727427 8 Br 4.651130 4.389463 2.390000 6.837872 5.076455 6 7 8 6 Cl 0.000000 7 Cl 4.131142 0.000000 8 Br 3.853184 4.250700 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 1.688992 0.184883 0.286355 2 35 0 0.776745 -0.679390 -1.746608 3 13 0 -1.288309 -0.522725 0.272020 4 17 0 3.634448 -0.867902 0.639123 5 17 0 2.146248 2.350012 -0.061111 6 17 0 -2.326334 -2.485558 0.567634 7 17 0 0.432390 0.045079 2.314533 8 35 0 -2.813420 1.270367 -0.141447 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4741549 0.2439345 0.2276258 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 750.4947182775 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= 2054 LenP2D= 5613. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.09D-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) = -2352.64432418 A.U. after 14 cycles NFock= 14 Conv=0.96D-09 -V/T= 2.0107 ********************************************************************** 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 -- -101.65059-101.61339-101.56668-101.56346 -56.22463 Alpha occ. eigenvalues -- -56.18108 -9.54702 -9.51045 -9.46466 -9.46144 Alpha occ. eigenvalues -- -7.30623 -7.30295 -7.29863 -7.27144 -7.26335 Alpha occ. eigenvalues -- -7.26321 -7.22500 -7.22179 -7.21792 -7.21761 Alpha occ. eigenvalues -- -7.21463 -7.21448 -4.32388 -4.28469 -2.87619 Alpha occ. eigenvalues -- -2.87533 -2.87414 -2.83694 -2.83616 -2.83473 Alpha occ. eigenvalues -- -0.90042 -0.89032 -0.86448 -0.84590 -0.82588 Alpha occ. eigenvalues -- -0.81499 -0.52605 -0.49480 -0.44243 -0.43264 Alpha occ. eigenvalues -- -0.42333 -0.42193 -0.40385 -0.39315 -0.39094 Alpha occ. eigenvalues -- -0.37276 -0.37074 -0.36608 -0.35045 -0.34717 Alpha occ. eigenvalues -- -0.33906 -0.33360 -0.32473 -0.31948 Alpha virt. eigenvalues -- -0.21029 -0.12375 -0.09240 -0.05992 -0.04704 Alpha virt. eigenvalues -- 0.00483 0.01168 0.02616 0.03917 0.04188 Alpha virt. eigenvalues -- 0.04818 0.05196 0.05457 0.06510 0.15626 Alpha virt. eigenvalues -- 0.25810 0.27933 0.29486 0.31766 0.32605 Alpha virt. eigenvalues -- 0.33877 0.35365 0.41024 0.43415 0.44384 Alpha virt. eigenvalues -- 0.45542 0.46289 0.49264 0.60071 0.62042 Alpha virt. eigenvalues -- 0.64807 0.65180 0.66648 0.66925 0.69221 Alpha virt. eigenvalues -- 0.71773 0.74013 0.74572 0.77168 0.77229 Alpha virt. eigenvalues -- 0.80629 0.83910 0.88713 1.01056 4.54600 Alpha virt. eigenvalues -- 4.56381 4.57412 4.60514 4.60893 4.61752 Alpha virt. eigenvalues -- 4.63787 4.64788 5.84936 5.89654 5.91696 Alpha virt. eigenvalues -- 5.93414 5.96304 5.96703 5.97764 5.99039 Alpha virt. eigenvalues -- 6.00530 6.00741 6.02100 6.02903 6.25339 Alpha virt. eigenvalues -- 6.91349 8.66602 8.74254 8.79301 8.91231 Alpha virt. eigenvalues -- 121.98241 122.06742 218.23396 218.30585 218.37211 Alpha virt. eigenvalues -- 218.47750 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.515755 0.111570 -0.135193 0.281441 0.282431 -0.004499 2 Br 0.111570 6.959546 0.105553 -0.020538 -0.025162 -0.002798 3 Al -0.135193 0.105553 11.640194 -0.002824 -0.006578 0.272687 4 Cl 0.281441 -0.020538 -0.002824 17.147391 -0.022879 0.000001 5 Cl 0.282431 -0.025162 -0.006578 -0.022879 17.139458 0.000000 6 Cl -0.004499 -0.002798 0.272687 0.000001 0.000000 17.065303 7 Cl 0.104799 -0.012504 0.105702 -0.014784 -0.015946 -0.005161 8 Br -0.012869 -0.010659 0.270891 0.000283 0.003553 -0.022720 7 8 1 Al 0.104799 -0.012869 2 Br -0.012504 -0.010659 3 Al 0.105702 0.270891 4 Cl -0.014784 0.000283 5 Cl -0.015946 0.003553 6 Cl -0.005161 -0.022720 7 Cl 17.134047 -0.007853 8 Br -0.007853 6.966418 Mulliken charges: 1 1 Al 0.856565 2 Br -0.105008 3 Al 0.749568 4 Cl -0.368091 5 Cl -0.354876 6 Cl -0.302813 7 Cl -0.288301 8 Br -0.187043 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.856565 2 Br -0.105008 3 Al 0.749568 4 Cl -0.368091 5 Cl -0.354876 6 Cl -0.302813 7 Cl -0.288301 8 Br -0.187043 Electronic spatial extent (au): = 3385.5655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3074 Y= -1.3208 Z= -0.9414 Tot= 3.6837 Quadrupole moment (field-independent basis, Debye-Ang): XX= -127.6501 YY= -120.4851 ZZ= -109.0638 XY= -3.3747 XZ= -2.1696 YZ= 2.0545 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.5837 YY= -1.4188 ZZ= 10.0025 XY= -3.3747 XZ= -2.1696 YZ= 2.0545 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -123.1440 YYY= 18.8859 ZZZ= -77.9084 XYY= -32.2732 XXY= 17.5069 XXZ= -34.1695 XZZ= -26.5205 YZZ= 7.0808 YYZ= -26.5209 XYZ= 1.2695 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3316.2065 YYYY= -1376.8601 ZZZZ= -893.9793 XXXY= -146.2724 XXXZ= -67.3904 YYYX= -203.6761 YYYZ= 40.7226 ZZZX= -42.4085 ZZZY= 42.5629 XXYY= -790.6660 XXZZ= -658.9748 YYZZ= -371.9620 XXYZ= 26.4295 YYXZ= -5.3364 ZZXY= -45.8243 N-N= 7.504947182775D+02 E-N=-7.081373916596D+03 KE= 2.327710786892D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2054 LenP2D= 5613. 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 -0.022297848 -0.063346100 0.006327964 2 35 0.021092660 0.015279369 -0.003754890 3 13 0.019632648 0.022487986 -0.007502126 4 17 0.007208166 0.010577024 -0.006228917 5 17 0.007406384 0.010775521 0.005552963 6 17 -0.010375482 -0.016432001 -0.006812794 7 17 -0.016507489 0.029920112 -0.005156571 8 35 -0.006159038 -0.009261912 0.017574371 ------------------------------------------------------------------- Cartesian Forces: Max 0.063346100 RMS 0.018979419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042082324 RMS 0.014487450 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 --- 0.00350 0.04408 0.05846 0.06491 0.08882 Eigenvalues --- 0.09616 0.12196 0.12831 0.13860 0.14958 Eigenvalues --- 0.15000 0.16540 0.17088 0.17088 0.17088 Eigenvalues --- 0.20257 0.20270 0.24928 RFO step: Lambda=-3.53260221D-02 EMin= 3.50129262D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.734 Iteration 1 RMS(Cart)= 0.05995321 RMS(Int)= 0.00305210 Iteration 2 RMS(Cart)= 0.00252855 RMS(Int)= 0.00147492 Iteration 3 RMS(Cart)= 0.00000301 RMS(Int)= 0.00147491 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00147491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51645 0.01498 0.00000 0.07331 0.07445 4.59089 R2 4.23299 -0.01257 0.00000 -0.04473 -0.04473 4.18826 R3 4.23299 -0.01218 0.00000 -0.04336 -0.04336 4.18962 R4 4.51645 -0.00170 0.00000 -0.01917 -0.01774 4.49870 R5 5.46515 -0.01028 0.00000 -0.08603 -0.08736 5.37779 R6 4.23299 -0.01951 0.00000 -0.06944 -0.06944 4.16355 R7 5.15970 -0.01472 0.00000 -0.09752 -0.09840 5.06130 R8 4.51645 -0.01989 0.00000 -0.11759 -0.11759 4.39886 A1 1.87078 0.01190 0.00000 0.03119 0.02823 1.89901 A2 1.87078 0.00862 0.00000 0.01902 0.01589 1.88667 A3 2.09440 -0.04208 0.00000 -0.13382 -0.13240 1.96199 A4 1.87698 0.01366 0.00000 0.07788 0.07630 1.95328 A5 1.87078 0.00836 0.00000 0.02022 0.01782 1.88860 A6 1.87078 0.00468 0.00000 0.00720 0.00450 1.87527 A7 1.22307 0.02815 0.00000 0.07683 0.07691 1.29997 A8 1.95578 -0.00137 0.00000 -0.01167 -0.01082 1.94495 A9 1.65431 -0.01816 0.00000 -0.03354 -0.03708 1.61723 A10 1.95578 0.00061 0.00000 -0.01016 -0.01035 1.94543 A11 1.95578 0.00003 0.00000 -0.00706 -0.00625 1.94953 A12 1.96550 0.01276 0.00000 0.05366 0.05354 2.01904 A13 1.95578 0.00122 0.00000 -0.00679 -0.00711 1.94866 A14 1.27520 0.03204 0.00000 0.09296 0.09513 1.37033 D1 2.35823 -0.01300 0.00000 -0.06463 -0.06455 2.29368 D2 -1.91416 0.01277 0.00000 0.04978 0.04944 -1.86472 D3 0.22204 -0.00408 0.00000 -0.02169 -0.01989 0.20214 D4 -0.23129 0.00392 0.00000 0.02199 0.01997 -0.21132 D5 -2.36749 0.01112 0.00000 0.05959 0.05859 -2.30889 D6 1.90490 -0.01101 0.00000 -0.04371 -0.04266 1.86224 D7 -2.19531 0.00809 0.00000 0.02899 0.02967 -2.16564 D8 -0.16832 -0.00122 0.00000 0.00118 0.00241 -0.16591 D9 1.85867 -0.00862 0.00000 -0.02589 -0.02570 1.83298 D10 0.16539 0.00189 0.00000 0.00218 0.00109 0.16648 D11 2.19238 -0.00858 0.00000 -0.02944 -0.03015 2.16223 D12 -1.86160 0.00979 0.00000 0.03204 0.03200 -1.82960 Item Value Threshold Converged? Maximum Force 0.042082 0.000015 NO RMS Force 0.014487 0.000010 NO Maximum Displacement 0.156476 0.000060 NO RMS Displacement 0.060004 0.000040 NO Predicted change in Energy=-1.828691D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.125767 -0.740243 0.001828 2 35 0 -4.198432 1.439329 -0.026722 3 13 0 -1.458204 1.931610 -0.616136 4 17 0 -3.727096 -1.808322 1.848372 5 17 0 -3.741653 -1.834940 -1.825095 6 17 0 -0.578215 3.377318 0.794493 7 17 0 -0.750501 -0.583397 -0.026795 8 35 0 -1.144263 2.405579 -2.873421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.429395 0.000000 3 Al 3.209586 2.845804 0.000000 4 Cl 2.216329 3.779600 5.020833 0.000000 5 Cl 2.217054 3.763460 4.567562 3.673593 0.000000 6 Cl 4.906389 4.187621 2.203254 6.157676 6.636055 7 Cl 2.380610 3.997455 2.678325 3.725159 3.707726 8 Br 4.699958 4.285474 2.327776 6.835446 5.082069 6 7 8 6 Cl 0.000000 7 Cl 4.048637 0.000000 8 Br 3.836441 4.146360 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 1.786598 0.200109 0.271517 2 35 0 0.689345 -0.637139 -1.727736 3 13 0 -1.341346 -0.519143 0.262482 4 17 0 3.649026 -0.955187 0.601322 5 17 0 2.193258 2.360056 -0.019315 6 17 0 -2.317619 -2.475571 0.533790 7 17 0 0.424463 -0.014712 2.212069 8 35 0 -2.772872 1.282839 -0.086999 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4842081 0.2477173 0.2278693 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 752.6846007903 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= 2049 LenP2D= 5626. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.13D-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= 0.999905 -0.011461 -0.005435 0.005480 Ang= -1.58 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) = -2352.66713072 A.U. after 12 cycles NFock= 12 Conv=0.40D-09 -V/T= 2.0107 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2049 LenP2D= 5626. 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 -0.017246572 -0.045184998 0.004978518 2 35 0.021658990 0.009057637 -0.003604404 3 13 0.010872248 0.010485754 -0.000471477 4 17 0.004784075 0.007700625 -0.005258318 5 17 0.004829144 0.007689602 0.004640083 6 17 -0.006768515 -0.010585331 -0.003246438 7 17 -0.014160660 0.026825795 -0.004721158 8 35 -0.003968710 -0.005989084 0.007683194 ------------------------------------------------------------------- Cartesian Forces: Max 0.045184998 RMS 0.013831945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032751785 RMS 0.011120174 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= -2.28D-02 DEPred=-1.83D-02 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 5.0454D-01 9.7718D-01 Trust test= 1.25D+00 RLast= 3.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11141331 RMS(Int)= 0.01489484 Iteration 2 RMS(Cart)= 0.01710580 RMS(Int)= 0.00814004 Iteration 3 RMS(Cart)= 0.00010192 RMS(Int)= 0.00813961 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00813961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.59089 0.00924 0.14889 0.00000 0.15343 4.74432 R2 4.18826 -0.00939 -0.08946 0.00000 -0.08946 4.09879 R3 4.18962 -0.00896 -0.08672 0.00000 -0.08672 4.10290 R4 4.49870 -0.00030 -0.03549 0.00000 -0.02866 4.47004 R5 5.37779 -0.01156 -0.17471 0.00000 -0.18143 5.19636 R6 4.16355 -0.01173 -0.13888 0.00000 -0.13888 4.02467 R7 5.06130 -0.01494 -0.19680 0.00000 -0.20033 4.86097 R8 4.39886 -0.00921 -0.23517 0.00000 -0.23517 4.16369 A1 1.89901 0.00760 0.05646 0.00000 0.03854 1.93755 A2 1.88667 0.00524 0.03178 0.00000 0.01442 1.90109 A3 1.96199 -0.03275 -0.26481 0.00000 -0.25478 1.70721 A4 1.95328 0.00914 0.15260 0.00000 0.14292 2.09620 A5 1.88860 0.00652 0.03563 0.00000 0.02194 1.91053 A6 1.87527 0.00379 0.00899 0.00000 -0.00523 1.87005 A7 1.29997 0.02246 0.15381 0.00000 0.15193 1.45190 A8 1.94495 -0.00102 -0.02165 0.00000 -0.01842 1.92653 A9 1.61723 -0.01562 -0.07416 0.00000 -0.09343 1.52380 A10 1.94543 0.00032 -0.02069 0.00000 -0.02200 1.92343 A11 1.94953 -0.00018 -0.01250 0.00000 -0.00958 1.93995 A12 2.01904 0.01056 0.10708 0.00000 0.10624 2.12528 A13 1.94866 0.00054 -0.01422 0.00000 -0.01653 1.93214 A14 1.37033 0.02594 0.19025 0.00000 0.20167 1.57200 D1 2.29368 -0.00982 -0.12910 0.00000 -0.12616 2.16753 D2 -1.86472 0.00894 0.09888 0.00000 0.09483 -1.76989 D3 0.20214 -0.00248 -0.03979 0.00000 -0.03122 0.17093 D4 -0.21132 0.00222 0.03995 0.00000 0.02977 -0.18154 D5 -2.30889 0.00869 0.11719 0.00000 0.10939 -2.19950 D6 1.86224 -0.00808 -0.08533 0.00000 -0.07785 1.78439 D7 -2.16564 0.00691 0.05934 0.00000 0.06236 -2.10328 D8 -0.16591 -0.00060 0.00481 0.00000 0.01015 -0.15576 D9 1.83298 -0.00702 -0.05139 0.00000 -0.04988 1.78310 D10 0.16648 0.00111 0.00218 0.00000 -0.00225 0.16423 D11 2.16223 -0.00720 -0.06030 0.00000 -0.06359 2.09864 D12 -1.82960 0.00777 0.06401 0.00000 0.06349 -1.76611 Item Value Threshold Converged? Maximum Force 0.032752 0.000015 NO RMS Force 0.011120 0.000010 NO Maximum Displacement 0.303509 0.000060 NO RMS Displacement 0.119958 0.000040 NO Predicted change in Energy=-2.655292D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.213830 -0.895505 0.008786 2 35 0 -4.037822 1.474325 -0.080632 3 13 0 -1.403919 2.023170 -0.648698 4 17 0 -3.694613 -1.814763 1.913601 5 17 0 -3.739613 -1.894268 -1.845929 6 17 0 -0.587000 3.335444 0.816385 7 17 0 -0.895645 -0.433640 -0.080774 8 35 0 -1.151689 2.392171 -2.806213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.510587 0.000000 3 Al 3.496674 2.749796 0.000000 4 Cl 2.168988 3.861716 5.151930 0.000000 5 Cl 2.171161 3.814789 4.715416 3.760639 0.000000 6 Cl 5.045134 4.022012 2.129762 6.114390 6.661589 7 Cl 2.365444 3.676086 2.572314 3.703951 3.652035 8 Br 4.794315 4.074433 2.203328 6.814793 5.098339 6 7 8 6 Cl 0.000000 7 Cl 3.886663 0.000000 8 Br 3.785743 3.934309 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 1.973092 0.217967 0.237602 2 35 0 0.528670 -0.566400 -1.660150 3 13 0 -1.448293 -0.503624 0.250099 4 17 0 3.659565 -1.113540 0.533246 5 17 0 2.295177 2.356021 0.040298 6 17 0 -2.309815 -2.436557 0.489755 7 17 0 0.407573 -0.093240 1.983346 8 35 0 -2.691953 1.297768 -0.000795 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5119082 0.2556748 0.2284987 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 759.7944627541 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= 2055 LenP2D= 5655. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.17D-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= 0.999743 -0.016971 -0.009858 0.011368 Ang= -2.60 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) = -2352.69130852 A.U. after 12 cycles NFock= 12 Conv=0.41D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2055 LenP2D= 5655. 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 -0.005610576 -0.011317221 0.001633563 2 35 0.015201395 0.001066217 -0.002220264 3 13 -0.008273701 -0.014676552 0.019766603 4 17 0.000098975 0.001319437 0.000039760 5 17 -0.000382570 0.000632526 -0.000196479 6 17 0.002303332 0.003510852 0.008140875 7 17 -0.005112707 0.017297276 -0.002954125 8 35 0.001775851 0.002167466 -0.024209933 ------------------------------------------------------------------- Cartesian Forces: Max 0.024209933 RMS 0.009327885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024272795 RMS 0.006614264 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 --- 0.00328 0.03747 0.05593 0.07907 0.09519 Eigenvalues --- 0.10943 0.11667 0.12261 0.12898 0.13024 Eigenvalues --- 0.15245 0.15502 0.16352 0.16978 0.17088 Eigenvalues --- 0.17238 0.18049 0.21961 RFO step: Lambda=-1.46420956D-02 EMin= 3.28295904D-03 Quartic linear search produced a step of 0.21510. Iteration 1 RMS(Cart)= 0.09189120 RMS(Int)= 0.00815675 Iteration 2 RMS(Cart)= 0.00766971 RMS(Int)= 0.00291398 Iteration 3 RMS(Cart)= 0.00000571 RMS(Int)= 0.00291398 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00291398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74432 0.00075 0.03300 0.01238 0.04692 4.79124 R2 4.09879 -0.00055 -0.01924 -0.01426 -0.03350 4.06529 R3 4.10290 -0.00003 -0.01865 -0.01080 -0.02946 4.07344 R4 4.47004 0.00238 -0.00616 0.00594 0.00213 4.47217 R5 5.19636 -0.00994 -0.03902 -0.19087 -0.23231 4.96406 R6 4.02467 0.00865 -0.02987 0.03510 0.00523 4.02990 R7 4.86097 -0.01161 -0.04309 -0.17206 -0.21642 4.64455 R8 4.16369 0.02427 -0.05058 0.24514 0.19456 4.35824 A1 1.93755 0.00135 0.00829 0.00778 0.00975 1.94730 A2 1.90109 0.00139 0.00310 0.00680 0.00536 1.90644 A3 1.70721 -0.01385 -0.05480 -0.11639 -0.16645 1.54077 A4 2.09620 0.00130 0.03074 0.03706 0.06450 2.16070 A5 1.91053 0.00339 0.00472 0.01667 0.01548 1.92601 A6 1.87005 0.00344 -0.00112 0.01722 0.01156 1.88160 A7 1.45190 0.00963 0.03268 0.06874 0.10065 1.55255 A8 1.92653 -0.00094 -0.00396 -0.01344 -0.01639 1.91014 A9 1.52380 -0.00681 -0.02010 -0.02403 -0.05171 1.47209 A10 1.92343 0.00054 -0.00473 -0.00533 -0.01086 1.91256 A11 1.93995 -0.00137 -0.00206 -0.01563 -0.01676 1.92319 A12 2.12528 0.00500 0.02285 0.04481 0.06736 2.19264 A13 1.93214 -0.00009 -0.00356 -0.00879 -0.01326 1.91887 A14 1.57200 0.01099 0.04338 0.07640 0.12328 1.69528 D1 2.16753 -0.00294 -0.02714 -0.05504 -0.07929 2.08823 D2 -1.76989 0.00121 0.02040 0.00838 0.02686 -1.74303 D3 0.17093 -0.00047 -0.00671 -0.01988 -0.02421 0.14672 D4 -0.18154 0.00020 0.00640 0.01986 0.02344 -0.15810 D5 -2.19950 0.00395 0.02353 0.05917 0.07952 -2.11998 D6 1.78439 -0.00277 -0.01675 -0.01357 -0.02853 1.75585 D7 -2.10328 0.00377 0.01341 0.03682 0.05130 -2.05199 D8 -0.15576 -0.00038 0.00218 0.00963 0.01390 -0.14187 D9 1.78310 -0.00299 -0.01073 -0.00930 -0.01938 1.76372 D10 0.16423 0.00054 -0.00048 -0.00858 -0.01099 0.15324 D11 2.09864 -0.00331 -0.01368 -0.03408 -0.04889 2.04974 D12 -1.76611 0.00259 0.01366 0.00723 0.02034 -1.74577 Item Value Threshold Converged? Maximum Force 0.024273 0.000015 NO RMS Force 0.006614 0.000010 NO Maximum Displacement 0.263449 0.000060 NO RMS Displacement 0.092528 0.000040 NO Predicted change in Energy=-9.850111D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.254208 -0.977622 0.016199 2 35 0 -3.898411 1.471052 -0.115445 3 13 0 -1.390612 2.053115 -0.637528 4 17 0 -3.679763 -1.804262 1.956171 5 17 0 -3.767124 -1.947468 -1.839283 6 17 0 -0.611530 3.291603 0.913878 7 17 0 -0.986308 -0.314540 -0.116492 8 35 0 -1.136174 2.415054 -2.900976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.535416 0.000000 3 Al 3.617418 2.626865 0.000000 4 Cl 2.151261 3.881634 5.181394 0.000000 5 Cl 2.155573 3.830814 4.805901 3.799160 0.000000 6 Cl 5.100574 3.895830 2.132529 6.038896 6.707125 7 Cl 2.366570 3.415945 2.457789 3.710782 3.656145 8 Br 4.950377 4.034883 2.306283 6.918407 5.203911 6 7 8 6 Cl 0.000000 7 Cl 3.769136 0.000000 8 Br 3.949266 3.902115 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.075378 0.261828 0.220754 2 35 0 0.456572 -0.493959 -1.578298 3 13 0 -1.445428 -0.568544 0.232021 4 17 0 3.700834 -1.127499 0.456516 5 17 0 2.332960 2.398088 0.092140 6 17 0 -2.163869 -2.567124 0.424891 7 17 0 0.386130 -0.168430 1.821371 8 35 0 -2.757781 1.319437 0.052593 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5196393 0.2583079 0.2225350 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 761.9136670889 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= 2055 LenP2D= 5659. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.16D-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= 0.999825 -0.016664 -0.005621 -0.006437 Ang= -2.15 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) = -2352.69968005 A.U. after 12 cycles NFock= 12 Conv=0.28D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2055 LenP2D= 5659. 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 -0.000524626 0.000700122 -0.000696185 2 35 0.001941890 0.002475041 -0.001123988 3 13 -0.006797968 -0.009666832 -0.006227856 4 17 -0.001164215 -0.001193128 0.002319428 5 17 -0.001715031 -0.001963941 -0.001450355 6 17 0.003462820 0.004885506 0.005379343 7 17 0.004477321 0.004714775 -0.001467512 8 35 0.000319807 0.000048457 0.003267126 ------------------------------------------------------------------- Cartesian Forces: Max 0.009666832 RMS 0.003696403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008016076 RMS 0.002181128 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= -8.37D-03 DEPred=-9.85D-03 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 4.80D-01 DXNew= 8.4853D-01 1.4388D+00 Trust test= 8.50D-01 RLast= 4.80D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00311 0.03904 0.05786 0.08367 0.11100 Eigenvalues --- 0.11610 0.11849 0.12095 0.12404 0.12986 Eigenvalues --- 0.13211 0.14013 0.16898 0.17081 0.17089 Eigenvalues --- 0.17630 0.17982 0.22089 RFO step: Lambda=-1.85064298D-03 EMin= 3.10755808D-03 Quartic linear search produced a step of 0.00874. Iteration 1 RMS(Cart)= 0.10820521 RMS(Int)= 0.00377393 Iteration 2 RMS(Cart)= 0.00425182 RMS(Int)= 0.00085421 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00085421 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.79124 0.00144 0.00041 0.01088 0.01128 4.80252 R2 4.06529 0.00278 -0.00029 0.01548 0.01519 4.08048 R3 4.07344 0.00254 -0.00026 0.01428 0.01402 4.08747 R4 4.47217 0.00426 0.00002 0.03114 0.03108 4.50325 R5 4.96406 -0.00300 -0.00203 -0.07481 -0.07676 4.88730 R6 4.02990 0.00802 0.00005 0.04887 0.04892 4.07881 R7 4.64455 -0.00365 -0.00189 -0.06403 -0.06592 4.57863 R8 4.35824 -0.00316 0.00170 -0.02224 -0.02054 4.33771 A1 1.94730 -0.00051 0.00009 -0.00499 -0.00493 1.94237 A2 1.90644 0.00036 0.00005 0.00229 0.00311 1.90956 A3 1.54077 -0.00016 -0.00145 -0.00891 -0.01251 1.52826 A4 2.16070 -0.00186 0.00056 -0.00856 -0.00812 2.15258 A5 1.92601 0.00087 0.00014 0.00635 0.00649 1.93251 A6 1.88160 0.00199 0.00010 0.01494 0.01569 1.89730 A7 1.55255 -0.00068 0.00088 0.00796 0.00668 1.55923 A8 1.91014 0.00053 -0.00014 0.00304 0.00349 1.91364 A9 1.47209 0.00220 -0.00045 0.02605 0.02389 1.49598 A10 1.91256 0.00061 -0.00009 0.00261 0.00246 1.91502 A11 1.92319 -0.00037 -0.00015 -0.00434 -0.00383 1.91935 A12 2.19264 -0.00150 0.00059 -0.01016 -0.00966 2.18298 A13 1.91887 -0.00008 -0.00012 -0.00384 -0.00429 1.91459 A14 1.69528 -0.00129 0.00108 0.00249 0.00107 1.69635 D1 2.08823 0.00051 -0.00069 -0.08812 -0.08890 1.99934 D2 -1.74303 -0.00239 0.00023 -0.10358 -0.10271 -1.84573 D3 0.14672 -0.00030 -0.00021 -0.09070 -0.09026 0.05646 D4 -0.15810 0.00032 0.00020 0.09799 0.09735 -0.06075 D5 -2.11998 0.00083 0.00069 0.10604 0.10679 -2.01319 D6 1.75585 0.00082 -0.00025 0.09869 0.09766 1.85352 D7 -2.05199 -0.00029 0.00045 0.08081 0.08192 -1.97007 D8 -0.14187 0.00007 0.00012 0.08511 0.08623 -0.05564 D9 1.76372 0.00075 -0.00017 0.08999 0.09007 1.85379 D10 0.15324 -0.00021 -0.00010 -0.09268 -0.09343 0.05981 D11 2.04974 0.00113 -0.00043 -0.08029 -0.08132 1.96843 D12 -1.74577 -0.00162 0.00018 -0.10449 -0.10429 -1.85006 Item Value Threshold Converged? Maximum Force 0.008016 0.000015 NO RMS Force 0.002181 0.000010 NO Maximum Displacement 0.243671 0.000060 NO RMS Displacement 0.108563 0.000040 NO Predicted change in Energy=-1.045190D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.250379 -0.985375 0.006138 2 35 0 -3.891675 1.461737 -0.236787 3 13 0 -1.404063 2.042474 -0.640763 4 17 0 -3.618343 -1.696946 2.011341 5 17 0 -3.853330 -2.065987 -1.767916 6 17 0 -0.655273 3.214478 1.009835 7 17 0 -0.978998 -0.309867 -0.245437 8 35 0 -1.072070 2.526421 -2.859886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.541384 0.000000 3 Al 3.604891 2.586246 0.000000 4 Cl 2.159298 3.886653 5.091164 0.000000 5 Cl 2.162994 3.845863 4.914147 3.804497 0.000000 6 Cl 5.037931 3.885932 2.158415 5.822790 6.769549 7 Cl 2.383018 3.409156 2.422905 3.739408 3.696442 8 Br 5.029100 3.995544 2.295416 6.931752 5.478871 6 7 8 6 Cl 0.000000 7 Cl 3.755198 0.000000 8 Br 3.952453 3.858567 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.095180 0.237727 0.232950 2 35 0 0.422283 -0.339697 -1.590955 3 13 0 -1.422418 -0.550429 0.209416 4 17 0 3.610485 -1.289305 0.418940 5 17 0 2.542228 2.352580 0.154939 6 17 0 -2.060915 -2.606969 0.356780 7 17 0 0.343871 -0.115606 1.809924 8 35 0 -2.826634 1.261789 0.095508 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5251889 0.2551474 0.2211122 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 761.2890458614 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= 2056 LenP2D= 5656. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.15D-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= 0.999814 -0.019009 -0.001081 0.002953 Ang= -2.21 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) = -2352.70084863 A.U. after 11 cycles NFock= 11 Conv=0.47D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2056 LenP2D= 5656. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000963796 -0.000866617 -0.000943475 2 35 -0.000414443 0.001545483 0.000092637 3 13 -0.002075677 -0.002454224 -0.000436972 4 17 -0.000266468 -0.000161104 0.000121969 5 17 -0.000535536 -0.000536175 0.000635677 6 17 0.000692206 0.000782825 0.000192673 7 17 0.002902955 0.000914521 -0.000021592 8 35 0.000660759 0.000775290 0.000359082 ------------------------------------------------------------------- Cartesian Forces: Max 0.002902955 RMS 0.001086113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002367989 RMS 0.000855172 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.17D-03 DEPred=-1.05D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.48D-01 DXNew= 1.4270D+00 1.0452D+00 Trust test= 1.12D+00 RLast= 3.48D-01 DXMaxT set to 1.05D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00287 0.03999 0.05855 0.08291 0.09342 Eigenvalues --- 0.11153 0.11939 0.12406 0.12457 0.12714 Eigenvalues --- 0.12962 0.13170 0.16799 0.17087 0.17185 Eigenvalues --- 0.17910 0.18746 0.22117 RFO step: Lambda=-2.36203748D-04 EMin= 2.87124161D-03 Quartic linear search produced a step of 0.34904. Iteration 1 RMS(Cart)= 0.07585721 RMS(Int)= 0.00198503 Iteration 2 RMS(Cart)= 0.00210318 RMS(Int)= 0.00062673 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00062673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.80252 0.00120 0.00394 0.01018 0.01409 4.81661 R2 4.08048 0.00021 0.00530 -0.00128 0.00403 4.08451 R3 4.08747 -0.00010 0.00489 -0.00345 0.00145 4.08891 R4 4.50325 0.00237 0.01085 0.01690 0.02768 4.53093 R5 4.88730 -0.00027 -0.02679 0.01452 -0.01220 4.87509 R6 4.07881 0.00081 0.01707 -0.00511 0.01196 4.09077 R7 4.57863 -0.00035 -0.02301 0.01309 -0.00991 4.56872 R8 4.33771 -0.00009 -0.00717 0.00934 0.00217 4.33988 A1 1.94237 -0.00049 -0.00172 -0.00366 -0.00536 1.93701 A2 1.90956 0.00063 0.00109 0.00432 0.00591 1.91547 A3 1.52826 0.00038 -0.00437 0.00968 0.00368 1.53194 A4 2.15258 -0.00115 -0.00283 -0.00920 -0.01210 2.14048 A5 1.93251 -0.00004 0.00227 -0.00175 0.00062 1.93313 A6 1.89730 0.00122 0.00548 0.00694 0.01284 1.91014 A7 1.55923 -0.00061 0.00233 -0.00654 -0.00588 1.55335 A8 1.91364 0.00021 0.00122 0.00191 0.00346 1.91709 A9 1.49598 0.00119 0.00834 0.00930 0.01628 1.51225 A10 1.91502 0.00102 0.00086 0.00753 0.00843 1.92345 A11 1.91935 -0.00022 -0.00134 -0.00087 -0.00178 1.91758 A12 2.18298 -0.00176 -0.00337 -0.01438 -0.01783 2.16515 A13 1.91459 0.00064 -0.00150 0.00514 0.00340 1.91799 A14 1.69635 -0.00099 0.00037 -0.00919 -0.01070 1.68564 D1 1.99934 0.00025 -0.03103 -0.02551 -0.05668 1.94266 D2 -1.84573 -0.00128 -0.03585 -0.03829 -0.07374 -1.91947 D3 0.05646 0.00019 -0.03150 -0.02712 -0.05824 -0.00178 D4 -0.06075 -0.00020 0.03398 0.02925 0.06266 0.00191 D5 -2.01319 0.00018 0.03727 0.02958 0.06691 -1.94628 D6 1.85352 0.00069 0.03409 0.03768 0.07129 1.92480 D7 -1.97007 -0.00042 0.02859 0.02425 0.05327 -1.91679 D8 -0.05564 -0.00022 0.03010 0.02669 0.05740 0.00176 D9 1.85379 0.00093 0.03144 0.03579 0.06742 1.92120 D10 0.05981 0.00021 -0.03261 -0.02886 -0.06170 -0.00189 D11 1.96843 0.00085 -0.02838 -0.02353 -0.05224 1.91618 D12 -1.85006 -0.00132 -0.03640 -0.04040 -0.07670 -1.92676 Item Value Threshold Converged? Maximum Force 0.002368 0.000015 NO RMS Force 0.000855 0.000010 NO Maximum Displacement 0.175696 0.000060 NO RMS Displacement 0.076160 0.000040 NO Predicted change in Energy=-2.039461D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.248030 -0.988172 -0.001566 2 35 0 -3.904627 1.454726 -0.314178 3 13 0 -1.412756 2.035310 -0.644031 4 17 0 -3.575221 -1.622571 2.038595 5 17 0 -3.910474 -2.146965 -1.704571 6 17 0 -0.687430 3.155410 1.060492 7 17 0 -0.968644 -0.320198 -0.328689 8 35 0 -1.016947 2.619395 -2.829527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.548842 0.000000 3 Al 3.594779 2.579787 0.000000 4 Cl 2.161429 3.887648 5.025220 0.000000 5 Cl 2.163760 3.860752 4.985456 3.794559 0.000000 6 Cl 4.985369 3.890038 2.164744 5.667903 6.793288 7 Cl 2.397665 3.430825 2.417663 3.754258 3.726189 8 Br 5.098003 4.002765 2.296565 6.945333 5.688252 6 7 8 6 Cl 0.000000 7 Cl 3.753499 0.000000 8 Br 3.940576 3.859758 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.106699 0.224185 0.242502 2 35 0 0.414538 -0.236710 -1.607028 3 13 0 -1.406325 -0.536671 0.195688 4 17 0 3.542941 -1.383762 0.395763 5 17 0 2.687911 2.307971 0.199012 6 17 0 -1.988230 -2.618435 0.312996 7 17 0 0.324910 -0.074677 1.818797 8 35 0 -2.893193 1.211957 0.119938 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5291095 0.2509695 0.2194854 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 760.6495462200 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= 2064 LenP2D= 5673. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.16D-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= 0.999924 -0.012271 -0.000064 0.001134 Ang= -1.41 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) = -2352.70107467 A.U. after 11 cycles NFock= 11 Conv=0.42D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2064 LenP2D= 5673. 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 -0.000737717 -0.001130434 -0.000746231 2 35 0.000447442 0.000401958 0.000360567 3 13 -0.000386552 -0.000328869 -0.000046961 4 17 0.000112896 0.000195375 -0.000312526 5 17 0.000028233 0.000085828 0.000657833 6 17 -0.000082597 -0.000161444 -0.000731500 7 17 0.000335272 0.000508407 0.000447407 8 35 0.000283023 0.000429180 0.000371411 ------------------------------------------------------------------- Cartesian Forces: Max 0.001130434 RMS 0.000468211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000941123 RMS 0.000424138 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -2.26D-04 DEPred=-2.04D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 1.7577D+00 6.7896D-01 Trust test= 1.11D+00 RLast= 2.26D-01 DXMaxT set to 1.05D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00304 0.03624 0.05755 0.08146 0.08472 Eigenvalues --- 0.10995 0.11964 0.12620 0.12661 0.12751 Eigenvalues --- 0.13007 0.13158 0.16702 0.17087 0.17148 Eigenvalues --- 0.17834 0.19463 0.22657 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.65623665D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14670 -0.14670 Iteration 1 RMS(Cart)= 0.01044127 RMS(Int)= 0.00006825 Iteration 2 RMS(Cart)= 0.00004381 RMS(Int)= 0.00005085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.81661 0.00037 0.00207 0.00566 0.00772 4.82434 R2 4.08451 -0.00037 0.00059 -0.00215 -0.00156 4.08295 R3 4.08891 -0.00057 0.00021 -0.00345 -0.00323 4.08568 R4 4.53093 0.00052 0.00406 0.00545 0.00951 4.54044 R5 4.87509 -0.00027 -0.00179 -0.01228 -0.01407 4.86102 R6 4.09077 -0.00069 0.00175 -0.00239 -0.00063 4.09014 R7 4.56872 -0.00009 -0.00145 -0.00684 -0.00829 4.56043 R8 4.33988 -0.00020 0.00032 -0.00251 -0.00219 4.33768 A1 1.93701 -0.00027 -0.00079 -0.00214 -0.00293 1.93407 A2 1.91547 0.00059 0.00087 0.00369 0.00460 1.92007 A3 1.53194 -0.00051 0.00054 -0.00611 -0.00570 1.52624 A4 2.14048 -0.00023 -0.00178 -0.00007 -0.00185 2.13863 A5 1.93313 -0.00028 0.00009 -0.00187 -0.00178 1.93135 A6 1.91014 0.00065 0.00188 0.00482 0.00674 1.91688 A7 1.55335 0.00039 -0.00086 0.00338 0.00238 1.55573 A8 1.91709 0.00000 0.00051 -0.00007 0.00046 1.91755 A9 1.51225 -0.00025 0.00239 0.00011 0.00238 1.51463 A10 1.92345 0.00075 0.00124 0.00405 0.00528 1.92873 A11 1.91758 -0.00004 -0.00026 -0.00073 -0.00096 1.91662 A12 2.16515 -0.00094 -0.00261 -0.00517 -0.00779 2.15736 A13 1.91799 0.00074 0.00050 0.00373 0.00419 1.92218 A14 1.68564 0.00036 -0.00157 0.00264 0.00093 1.68657 D1 1.94266 -0.00021 -0.00831 0.00148 -0.00683 1.93583 D2 -1.91947 -0.00023 -0.01082 0.00294 -0.00785 -1.92732 D3 -0.00178 0.00032 -0.00854 0.00615 -0.00237 -0.00415 D4 0.00191 -0.00035 0.00919 -0.00661 0.00254 0.00445 D5 -1.94628 0.00018 0.00982 -0.00171 0.00810 -1.93818 D6 1.92480 0.00016 0.01046 -0.00447 0.00595 1.93075 D7 -1.91679 -0.00019 0.00782 -0.00536 0.00249 -1.91431 D8 0.00176 -0.00032 0.00842 -0.00610 0.00236 0.00413 D9 1.92120 0.00043 0.00989 -0.00179 0.00813 1.92933 D10 -0.00189 0.00034 -0.00905 0.00653 -0.00253 -0.00442 D11 1.91618 0.00025 -0.00766 0.00645 -0.00124 1.91495 D12 -1.92676 -0.00042 -0.01125 0.00191 -0.00935 -1.93611 Item Value Threshold Converged? Maximum Force 0.000941 0.000015 NO RMS Force 0.000424 0.000010 NO Maximum Displacement 0.029320 0.000060 NO RMS Displacement 0.010431 0.000040 NO Predicted change in Energy=-2.575871D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.249544 -0.993009 -0.004422 2 35 0 -3.900638 1.455168 -0.320576 3 13 0 -1.415370 2.033729 -0.645610 4 17 0 -3.571525 -1.615299 2.039418 5 17 0 -3.920904 -2.161439 -1.695133 6 17 0 -0.690699 3.150140 1.061187 7 17 0 -0.967690 -0.317267 -0.335274 8 35 0 -1.007759 2.634911 -2.823065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.552929 0.000000 3 Al 3.596729 2.572341 0.000000 4 Cl 2.160602 3.886599 5.017348 0.000000 5 Cl 2.162050 3.869065 4.997863 3.790411 0.000000 6 Cl 4.984865 3.884058 2.164411 5.653804 6.800323 7 Cl 2.402696 3.426941 2.413278 3.755531 3.737868 8 Br 5.111961 4.002873 2.295404 6.948448 5.723951 6 7 8 6 Cl 0.000000 7 Cl 3.748298 0.000000 8 Br 3.931081 3.860837 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.112953 0.224123 0.243201 2 35 0 0.411081 -0.229154 -1.604937 3 13 0 -1.403474 -0.530003 0.193344 4 17 0 3.534563 -1.396088 0.392004 5 17 0 2.715993 2.299937 0.200813 6 17 0 -1.986499 -2.611196 0.309061 7 17 0 0.322030 -0.072343 1.817256 8 35 0 -2.902130 1.207187 0.122069 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5311498 0.2501733 0.2190609 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 760.6613143232 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= 2062 LenP2D= 5669. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.16D-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 -0.000950 -0.000152 0.000804 Ang= -0.14 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) = -2352.70110790 A.U. after 10 cycles NFock= 10 Conv=0.44D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2062 LenP2D= 5669. 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 -0.000219491 -0.000416726 -0.000464214 2 35 -0.000110336 0.000031961 0.000283761 3 13 0.000027404 0.000128000 0.000138395 4 17 0.000107994 0.000122300 -0.000109670 5 17 0.000052925 0.000051738 0.000277125 6 17 -0.000041200 -0.000064595 -0.000459553 7 17 -0.000043364 -0.000210821 0.000375933 8 35 0.000226068 0.000358144 -0.000041777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464214 RMS 0.000230406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000629329 RMS 0.000248189 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -3.32D-05 DEPred=-2.58D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-02 DXNew= 1.7577D+00 9.7811D-02 Trust test= 1.29D+00 RLast= 3.26D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00318 0.04111 0.05747 0.06564 0.08431 Eigenvalues --- 0.10990 0.12065 0.12664 0.12715 0.12817 Eigenvalues --- 0.12980 0.13048 0.15739 0.16978 0.17092 Eigenvalues --- 0.17230 0.18202 0.21303 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-6.37011131D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40015 -0.39833 -0.00182 Iteration 1 RMS(Cart)= 0.00518927 RMS(Int)= 0.00001238 Iteration 2 RMS(Cart)= 0.00001031 RMS(Int)= 0.00000579 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.82434 0.00011 0.00312 0.00136 0.00448 4.82882 R2 4.08295 -0.00015 -0.00062 -0.00026 -0.00088 4.08206 R3 4.08568 -0.00026 -0.00129 -0.00094 -0.00223 4.08346 R4 4.54044 -0.00001 0.00385 0.00032 0.00418 4.54461 R5 4.86102 0.00022 -0.00565 0.00629 0.00064 4.86166 R6 4.09014 -0.00041 -0.00023 -0.00139 -0.00162 4.08853 R7 4.56043 0.00032 -0.00333 0.00612 0.00278 4.56322 R8 4.33768 0.00017 -0.00087 0.00177 0.00090 4.33858 A1 1.93407 -0.00017 -0.00118 -0.00126 -0.00246 1.93162 A2 1.92007 0.00031 0.00185 0.00174 0.00359 1.92366 A3 1.52624 -0.00015 -0.00227 0.00126 -0.00102 1.52521 A4 2.13863 0.00000 -0.00076 -0.00045 -0.00121 2.13742 A5 1.93135 -0.00027 -0.00071 -0.00214 -0.00286 1.92849 A6 1.91688 0.00025 0.00272 0.00140 0.00412 1.92100 A7 1.55573 0.00018 0.00094 -0.00024 0.00070 1.55643 A8 1.91755 0.00003 0.00019 0.00036 0.00056 1.91811 A9 1.51463 -0.00023 0.00098 -0.00090 0.00007 1.51470 A10 1.92873 0.00046 0.00213 0.00271 0.00483 1.93356 A11 1.91662 0.00004 -0.00039 0.00030 -0.00009 1.91654 A12 2.15736 -0.00063 -0.00315 -0.00416 -0.00731 2.15005 A13 1.92218 0.00049 0.00168 0.00292 0.00459 1.92677 A14 1.68657 0.00020 0.00035 -0.00008 0.00027 1.68684 D1 1.93583 -0.00017 -0.00284 0.00219 -0.00063 1.93519 D2 -1.92732 -0.00004 -0.00328 0.00201 -0.00126 -1.92858 D3 -0.00415 0.00019 -0.00105 0.00412 0.00307 -0.00107 D4 0.00445 -0.00021 0.00113 -0.00442 -0.00330 0.00115 D5 -1.93818 0.00006 0.00336 -0.00334 0.00001 -1.93817 D6 1.93075 0.00008 0.00251 -0.00199 0.00052 1.93127 D7 -1.91431 -0.00015 0.00109 -0.00412 -0.00303 -1.91734 D8 0.00413 -0.00019 0.00105 -0.00411 -0.00306 0.00107 D9 1.92933 0.00028 0.00338 -0.00111 0.00227 1.93161 D10 -0.00442 0.00021 -0.00112 0.00440 0.00327 -0.00114 D11 1.91495 0.00016 -0.00059 0.00448 0.00388 1.91883 D12 -1.93611 -0.00024 -0.00388 0.00160 -0.00229 -1.93840 Item Value Threshold Converged? Maximum Force 0.000629 0.000015 NO RMS Force 0.000248 0.000010 NO Maximum Displacement 0.017239 0.000060 NO RMS Displacement 0.005187 0.000040 NO Predicted change in Energy=-1.039143D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.251449 -0.996327 -0.006362 2 35 0 -3.901320 1.455139 -0.318681 3 13 0 -1.416095 2.033627 -0.646827 4 17 0 -3.571528 -1.615623 2.038193 5 17 0 -3.925211 -2.168129 -1.692272 6 17 0 -0.689296 3.152427 1.056411 7 17 0 -0.967360 -0.318213 -0.332972 8 35 0 -1.001871 2.644033 -2.820967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.555300 0.000000 3 Al 3.599908 2.572678 0.000000 4 Cl 2.160135 3.884995 5.017195 0.000000 5 Cl 2.160872 3.874970 5.004335 3.787706 0.000000 6 Cl 4.990619 3.884426 2.163555 5.657337 6.806961 7 Cl 2.404906 3.428280 2.414750 3.753316 3.744164 8 Br 5.121994 4.010201 2.295880 6.954081 5.742541 6 7 8 6 Cl 0.000000 7 Cl 3.748740 0.000000 8 Br 3.923038 3.868619 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.117040 0.225236 0.243277 2 35 0 0.412915 -0.231334 -1.605252 3 13 0 -1.403350 -0.525530 0.192887 4 17 0 3.533154 -1.399059 0.393176 5 17 0 2.728890 2.297219 0.199761 6 17 0 -1.993826 -2.603649 0.310077 7 17 0 0.324173 -0.072746 1.818208 8 35 0 -2.908589 1.206585 0.121512 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5319562 0.2493176 0.2185832 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 760.3870680683 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= 2062 LenP2D= 5668. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.17D-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 0.000296 0.000058 0.000536 Ang= 0.07 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) = -2352.70112025 A.U. after 9 cycles NFock= 9 Conv=0.41D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2062 LenP2D= 5668. 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 0.000098993 0.000022984 -0.000164400 2 35 0.000050028 -0.000159047 0.000094991 3 13 0.000055244 0.000029619 0.000022682 4 17 0.000063680 0.000060567 0.000039262 5 17 0.000031107 0.000017310 -0.000011476 6 17 -0.000001658 0.000013187 -0.000124055 7 17 -0.000362518 -0.000099788 0.000153325 8 35 0.000065124 0.000115169 -0.000010328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362518 RMS 0.000109421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000287702 RMS 0.000108982 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.23D-05 DEPred=-1.04D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 1.7577D+00 4.9972D-02 Trust test= 1.19D+00 RLast= 1.67D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00301 0.03901 0.05764 0.06519 0.08404 Eigenvalues --- 0.11041 0.12104 0.12154 0.12671 0.12751 Eigenvalues --- 0.12832 0.12971 0.13345 0.16874 0.17090 Eigenvalues --- 0.17308 0.19131 0.21142 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.16006876D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32667 -0.32959 -0.06077 0.06369 Iteration 1 RMS(Cart)= 0.00276066 RMS(Int)= 0.00002138 Iteration 2 RMS(Cart)= 0.00000389 RMS(Int)= 0.00002114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.82882 -0.00011 0.00054 -0.00090 -0.00036 4.82846 R2 4.08206 0.00001 -0.00054 0.00043 -0.00011 4.08195 R3 4.08346 -0.00001 -0.00081 0.00034 -0.00047 4.08299 R4 4.54461 -0.00029 -0.00043 -0.00173 -0.00216 4.54246 R5 4.86166 0.00006 0.00103 -0.00023 0.00079 4.86245 R6 4.08853 -0.00009 -0.00129 0.00030 -0.00099 4.08754 R7 4.56322 0.00007 0.00156 -0.00042 0.00114 4.56435 R8 4.33858 0.00005 0.00016 0.00013 0.00029 4.33888 A1 1.93162 -0.00005 -0.00045 -0.00030 -0.00075 1.93087 A2 1.92366 0.00007 0.00078 0.00022 0.00098 1.92465 A3 1.52521 -0.00010 -0.00055 -0.00013 -0.00063 1.52459 A4 2.13742 0.00012 0.00038 0.00051 0.00089 2.13831 A5 1.92849 -0.00013 -0.00097 -0.00062 -0.00159 1.92690 A6 1.92100 0.00002 0.00051 0.00011 0.00060 1.92160 A7 1.55643 0.00012 0.00060 0.00018 0.00083 1.55726 A8 1.91811 0.00004 -0.00004 0.00029 0.00024 1.91835 A9 1.51470 -0.00020 -0.00102 -0.00053 -0.00150 1.51320 A10 1.93356 0.00015 0.00103 0.00055 0.00158 1.93514 A11 1.91654 0.00006 0.00009 0.00029 0.00037 1.91690 A12 2.15005 -0.00021 -0.00123 -0.00102 -0.00225 2.14781 A13 1.92677 0.00018 0.00127 0.00062 0.00191 1.92868 A14 1.68684 0.00018 0.00077 0.00047 0.00130 1.68814 D1 1.93519 -0.00013 0.00342 -0.00231 0.00111 1.93631 D2 -1.92858 0.00007 0.00431 -0.00165 0.00264 -1.92594 D3 -0.00107 0.00006 0.00472 -0.00157 0.00314 0.00206 D4 0.00115 -0.00006 -0.00508 0.00168 -0.00336 -0.00221 D5 -1.93817 0.00005 -0.00428 0.00211 -0.00217 -1.94034 D6 1.93127 -0.00002 -0.00439 0.00188 -0.00249 1.92878 D7 -1.91734 -0.00005 -0.00439 0.00142 -0.00299 -1.92033 D8 0.00107 -0.00006 -0.00466 0.00156 -0.00312 -0.00206 D9 1.93161 0.00007 -0.00357 0.00207 -0.00152 1.93009 D10 -0.00114 0.00006 0.00501 -0.00167 0.00334 0.00220 D11 1.91883 0.00003 0.00460 -0.00153 0.00308 1.92191 D12 -1.93840 -0.00004 0.00417 -0.00211 0.00206 -1.93634 Item Value Threshold Converged? Maximum Force 0.000288 0.000015 NO RMS Force 0.000109 0.000010 NO Maximum Displacement 0.007584 0.000060 NO RMS Displacement 0.002759 0.000040 NO Predicted change in Energy=-1.771522D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.252484 -0.997445 -0.006766 2 35 0 -3.900946 1.454684 -0.315230 3 13 0 -1.415929 2.033799 -0.647113 4 17 0 -3.572309 -1.617923 2.037408 5 17 0 -3.924355 -2.167532 -1.694305 6 17 0 -0.687468 3.155523 1.052823 7 17 0 -0.969226 -0.318469 -0.328958 8 35 0 -1.001412 2.644297 -2.821335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.555110 0.000000 3 Al 3.601585 2.573098 0.000000 4 Cl 2.160076 3.883789 5.019133 0.000000 5 Cl 2.160625 3.875931 5.003998 3.788363 0.000000 6 Cl 4.994916 3.884696 2.163031 5.663700 6.808749 7 Cl 2.403765 3.426258 2.415352 3.750242 3.743795 8 Br 5.123613 4.012859 2.296034 6.955818 5.741732 6 7 8 6 Cl 0.000000 7 Cl 3.749310 0.000000 8 Br 3.920333 3.871816 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.118250 0.226247 0.242646 2 35 0 0.414249 -0.235488 -1.604451 3 13 0 -1.403865 -0.524540 0.193254 4 17 0 3.534662 -1.397512 0.394685 5 17 0 2.727654 2.298671 0.198057 6 17 0 -1.999151 -2.600658 0.311884 7 17 0 0.326743 -0.074300 1.816894 8 35 0 -2.908975 1.207841 0.120664 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5321866 0.2491888 0.2184599 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 760.3649402650 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= 2062 LenP2D= 5668. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.17D-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 0.000507 0.000018 0.000118 Ang= 0.06 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) = -2352.70112264 A.U. after 9 cycles NFock= 9 Conv=0.30D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2062 LenP2D= 5668. 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 0.000116351 0.000092928 -0.000041865 2 35 0.000007856 -0.000082839 0.000007935 3 13 -0.000019743 -0.000067448 -0.000038407 4 17 0.000012742 0.000015029 0.000052561 5 17 -0.000002397 -0.000006611 -0.000050177 6 17 0.000038481 0.000062680 0.000028832 7 17 -0.000171750 -0.000040424 0.000030002 8 35 0.000018460 0.000026686 0.000011119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171750 RMS 0.000058628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156356 RMS 0.000042915 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -2.39D-06 DEPred=-1.77D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 1.7577D+00 3.2290D-02 Trust test= 1.35D+00 RLast= 1.08D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00311 0.04021 0.05772 0.06123 0.08572 Eigenvalues --- 0.08961 0.11057 0.12454 0.12700 0.12744 Eigenvalues --- 0.12897 0.12977 0.13290 0.16868 0.17090 Eigenvalues --- 0.17346 0.20161 0.20885 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.91208325D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.93863 -1.19300 0.21358 0.08954 -0.04874 Iteration 1 RMS(Cart)= 0.00081100 RMS(Int)= 0.00001577 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00001577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.82846 -0.00007 -0.00110 -0.00013 -0.00123 4.82723 R2 4.08195 0.00004 0.00038 -0.00001 0.00037 4.08233 R3 4.08299 0.00004 0.00033 -0.00003 0.00030 4.08329 R4 4.54246 -0.00016 -0.00212 -0.00024 -0.00236 4.54009 R5 4.86245 0.00002 0.00056 -0.00011 0.00045 4.86290 R6 4.08754 0.00007 0.00009 0.00031 0.00040 4.08794 R7 4.56435 0.00000 0.00022 -0.00008 0.00013 4.56449 R8 4.33888 0.00000 0.00024 -0.00030 -0.00006 4.33882 A1 1.93087 -0.00002 -0.00022 -0.00011 -0.00033 1.93054 A2 1.92465 -0.00001 0.00011 -0.00009 0.00003 1.92468 A3 1.52459 0.00000 0.00008 0.00016 0.00020 1.52479 A4 2.13831 0.00006 0.00063 -0.00002 0.00061 2.13892 A5 1.92690 -0.00004 -0.00067 0.00000 -0.00066 1.92624 A6 1.92160 -0.00001 -0.00013 0.00011 -0.00002 1.92158 A7 1.55726 0.00001 0.00022 -0.00015 0.00003 1.55729 A8 1.91835 0.00004 0.00023 0.00015 0.00039 1.91874 A9 1.51320 -0.00005 -0.00073 0.00013 -0.00064 1.51256 A10 1.93514 0.00003 0.00045 0.00003 0.00048 1.93562 A11 1.91690 0.00004 0.00032 0.00010 0.00043 1.91733 A12 2.14781 -0.00008 -0.00080 -0.00026 -0.00107 2.14674 A13 1.92868 0.00003 0.00062 -0.00001 0.00060 1.92928 A14 1.68814 0.00004 0.00059 -0.00014 0.00040 1.68854 D1 1.93631 -0.00004 -0.00128 0.00064 -0.00064 1.93567 D2 -1.92594 0.00002 -0.00047 0.00042 -0.00004 -1.92598 D3 0.00206 0.00000 -0.00058 0.00059 0.00002 0.00208 D4 -0.00221 0.00000 0.00063 -0.00063 -0.00002 -0.00223 D5 -1.94034 0.00002 0.00089 -0.00057 0.00032 -1.94002 D6 1.92878 -0.00002 0.00076 -0.00066 0.00009 1.92887 D7 -1.92033 -0.00003 0.00046 -0.00074 -0.00027 -1.92059 D8 -0.00206 0.00000 0.00055 -0.00058 -0.00002 -0.00207 D9 1.93009 0.00002 0.00095 -0.00054 0.00042 1.93051 D10 0.00220 0.00000 -0.00060 0.00062 0.00002 0.00222 D11 1.92191 0.00002 -0.00059 0.00083 0.00023 1.92214 D12 -1.93634 -0.00001 -0.00084 0.00054 -0.00030 -1.93664 Item Value Threshold Converged? Maximum Force 0.000156 0.000015 NO RMS Force 0.000043 0.000010 NO Maximum Displacement 0.002374 0.000060 NO RMS Displacement 0.000811 0.000040 NO Predicted change in Energy=-2.385100D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.252622 -0.997522 -0.007000 2 35 0 -3.901231 1.453910 -0.315297 3 13 0 -1.416069 2.033495 -0.647118 4 17 0 -3.571485 -1.617175 2.037784 5 17 0 -3.924387 -2.167785 -1.694665 6 17 0 -0.687142 3.155876 1.052457 7 17 0 -0.970482 -0.319038 -0.328824 8 35 0 -1.000713 2.645174 -2.820814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.554459 0.000000 3 Al 3.601354 2.573335 0.000000 4 Cl 2.160274 3.882947 5.018158 0.000000 5 Cl 2.160786 3.875547 5.003976 3.789312 0.000000 6 Cl 4.995484 3.885590 2.163245 5.663243 6.809391 7 Cl 2.402514 3.425320 2.415424 3.748494 3.742852 8 Br 5.124244 4.013693 2.296002 6.955750 5.742879 6 7 8 6 Cl 0.000000 7 Cl 3.750100 0.000000 8 Br 3.919359 3.872658 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.118341 0.226218 0.242610 2 35 0 0.414997 -0.234889 -1.604350 3 13 0 -1.403625 -0.524151 0.193146 4 17 0 3.533604 -1.398782 0.394881 5 17 0 2.728102 2.298715 0.198499 6 17 0 -2.000116 -2.600161 0.311511 7 17 0 0.327825 -0.074260 1.816091 8 35 0 -2.909607 1.207444 0.120878 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5322931 0.2491650 0.2184366 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 760.3944025464 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= 2062 LenP2D= 5668. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.17D-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 0.000022 0.000046 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) = -2352.70112308 A.U. after 8 cycles NFock= 8 Conv=0.82D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2062 LenP2D= 5668. 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 0.000020802 -0.000008253 0.000006791 2 35 -0.000005215 0.000003622 -0.000011554 3 13 -0.000011746 -0.000012392 0.000013433 4 17 -0.000003341 0.000004943 -0.000000874 5 17 -0.000001268 0.000005688 -0.000003855 6 17 0.000006940 0.000010450 0.000000280 7 17 -0.000010926 -0.000003868 -0.000003941 8 35 0.000004753 -0.000000189 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020802 RMS 0.000008185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015587 RMS 0.000006866 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -4.44D-07 DEPred=-2.39D-07 R= 1.86D+00 Trust test= 1.86D+00 RLast= 3.50D-03 DXMaxT set to 1.05D+00 ITU= 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00318 0.04008 0.05803 0.05854 0.07088 Eigenvalues --- 0.08966 0.11090 0.12514 0.12708 0.12740 Eigenvalues --- 0.12922 0.13096 0.13372 0.16677 0.17087 Eigenvalues --- 0.17124 0.17516 0.20967 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.13656 -0.19626 0.06893 -0.00782 -0.00140 Iteration 1 RMS(Cart)= 0.00021755 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.82723 0.00000 -0.00009 0.00010 0.00001 4.82723 R2 4.08233 0.00000 0.00005 -0.00004 0.00000 4.08233 R3 4.08329 0.00000 0.00004 -0.00004 0.00001 4.08330 R4 4.54009 -0.00001 -0.00014 -0.00006 -0.00020 4.53989 R5 4.86290 0.00000 0.00000 -0.00005 -0.00005 4.86285 R6 4.08794 0.00001 0.00010 -0.00004 0.00006 4.08800 R7 4.56449 0.00000 -0.00004 0.00003 -0.00001 4.56448 R8 4.33882 0.00000 -0.00002 0.00003 0.00001 4.33883 A1 1.93054 0.00000 -0.00003 -0.00002 -0.00005 1.93049 A2 1.92468 -0.00002 -0.00001 -0.00008 -0.00010 1.92458 A3 1.52479 0.00001 0.00005 -0.00001 0.00004 1.52483 A4 2.13892 0.00001 0.00002 0.00004 0.00006 2.13898 A5 1.92624 0.00000 -0.00002 0.00003 0.00001 1.92625 A6 1.92158 0.00000 0.00001 0.00002 0.00003 1.92161 A7 1.55729 -0.00001 -0.00004 -0.00001 -0.00004 1.55725 A8 1.91874 0.00001 0.00004 0.00007 0.00012 1.91886 A9 1.51256 0.00000 0.00001 0.00000 0.00001 1.51257 A10 1.93562 0.00000 0.00002 -0.00002 0.00001 1.93563 A11 1.91733 0.00001 0.00003 0.00005 0.00008 1.91741 A12 2.14674 -0.00001 -0.00009 -0.00005 -0.00014 2.14660 A13 1.92928 -0.00001 0.00002 -0.00004 -0.00003 1.92926 A14 1.68854 0.00000 -0.00002 0.00001 -0.00001 1.68853 D1 1.93567 0.00000 -0.00017 -0.00003 -0.00020 1.93547 D2 -1.92598 -0.00001 -0.00019 -0.00007 -0.00025 -1.92624 D3 0.00208 -0.00001 -0.00016 -0.00006 -0.00022 0.00186 D4 -0.00223 0.00001 0.00017 0.00006 0.00023 -0.00200 D5 -1.94002 0.00001 0.00018 0.00008 0.00027 -1.93975 D6 1.92887 -0.00001 0.00017 -0.00003 0.00015 1.92901 D7 -1.92059 -0.00001 0.00012 0.00000 0.00012 -1.92048 D8 -0.00207 0.00001 0.00016 0.00006 0.00022 -0.00186 D9 1.93051 0.00000 0.00018 0.00001 0.00019 1.93071 D10 0.00222 -0.00001 -0.00017 -0.00006 -0.00023 0.00199 D11 1.92214 0.00001 -0.00012 0.00002 -0.00010 1.92204 D12 -1.93664 0.00000 -0.00020 -0.00004 -0.00024 -1.93688 Item Value Threshold Converged? Maximum Force 0.000016 0.000015 NO RMS Force 0.000007 0.000010 YES Maximum Displacement 0.000517 0.000060 NO RMS Displacement 0.000218 0.000040 NO Predicted change in Energy=-6.698957D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.252555 -0.997562 -0.007017 2 35 0 -3.901304 1.453806 -0.315561 3 13 0 -1.416139 2.033442 -0.647067 4 17 0 -3.571307 -1.616901 2.037880 5 17 0 -3.924537 -2.167899 -1.694550 6 17 0 -0.687185 3.155789 1.052560 7 17 0 -0.970545 -0.319125 -0.329066 8 35 0 -1.000560 2.645385 -2.820653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.554463 0.000000 3 Al 3.601260 2.573309 0.000000 4 Cl 2.160275 3.882889 5.017838 0.000000 5 Cl 2.160791 3.875423 5.004054 3.789381 0.000000 6 Cl 4.995413 3.885751 2.163276 5.662825 6.809457 7 Cl 2.402407 3.425319 2.415420 3.748415 3.742803 8 Br 5.124362 4.013684 2.296009 6.955657 5.743296 6 7 8 6 Cl 0.000000 7 Cl 3.750228 0.000000 8 Br 3.919247 3.872625 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.118358 0.226130 0.242723 2 35 0 0.415037 -0.234475 -1.604389 3 13 0 -1.403532 -0.524138 0.193060 4 17 0 3.533301 -1.399169 0.394797 5 17 0 2.728415 2.298545 0.198663 6 17 0 -2.000070 -2.600175 0.311278 7 17 0 0.327837 -0.074176 1.816066 8 35 0 -2.909722 1.207294 0.120993 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5323089 0.2491610 0.2184370 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 760.3987838345 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= 2062 LenP2D= 5668. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.17D-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 -0.000055 0.000003 0.000011 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) = -2352.70112309 A.U. after 7 cycles NFock= 7 Conv=0.33D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2062 LenP2D= 5668. 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 0.000009156 -0.000012817 0.000005029 2 35 -0.000001998 0.000007961 -0.000008215 3 13 -0.000006990 0.000000058 0.000012058 4 17 -0.000003188 0.000003065 -0.000001826 5 17 -0.000000206 0.000003749 -0.000001455 6 17 0.000001589 0.000002481 -0.000003503 7 17 -0.000001951 -0.000002744 -0.000001191 8 35 0.000003588 -0.000001753 -0.000000897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012817 RMS 0.000005370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009101 RMS 0.000003893 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -1.30D-08 DEPred=-6.70D-09 R= 1.94D+00 Trust test= 1.94D+00 RLast= 7.91D-04 DXMaxT set to 1.05D+00 ITU= 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00322 0.03657 0.05070 0.05967 0.06877 Eigenvalues --- 0.08552 0.09566 0.11216 0.12529 0.12706 Eigenvalues --- 0.12776 0.12963 0.13211 0.15146 0.16996 Eigenvalues --- 0.17090 0.17556 0.20901 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 2.36745 -1.50517 0.19459 -0.06688 0.01001 Iteration 1 RMS(Cart)= 0.00012556 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.82723 0.00001 0.00011 0.00009 0.00021 4.82744 R2 4.08233 0.00000 -0.00005 0.00003 -0.00002 4.08231 R3 4.08330 0.00000 -0.00003 0.00003 -0.00001 4.08330 R4 4.53989 0.00000 -0.00012 -0.00003 -0.00015 4.53974 R5 4.86285 0.00000 -0.00009 -0.00007 -0.00016 4.86269 R6 4.08800 0.00000 -0.00001 0.00002 0.00001 4.08801 R7 4.56448 0.00000 0.00001 0.00007 0.00008 4.56456 R8 4.33883 0.00000 0.00003 0.00000 0.00003 4.33886 A1 1.93049 0.00000 -0.00004 -0.00001 -0.00004 1.93045 A2 1.92458 -0.00001 -0.00012 -0.00004 -0.00015 1.92443 A3 1.52483 0.00000 0.00000 0.00000 0.00000 1.52483 A4 2.13898 0.00000 0.00006 0.00001 0.00008 2.13905 A5 1.92625 0.00000 0.00004 0.00001 0.00005 1.92629 A6 1.92161 0.00000 0.00003 0.00001 0.00005 1.92166 A7 1.55725 0.00000 -0.00002 -0.00001 -0.00003 1.55722 A8 1.91886 0.00001 0.00012 0.00004 0.00016 1.91902 A9 1.51257 0.00000 0.00002 0.00002 0.00004 1.51261 A10 1.93563 0.00000 -0.00002 0.00000 -0.00002 1.93561 A11 1.91741 0.00000 0.00007 0.00001 0.00008 1.91749 A12 2.14660 0.00000 -0.00010 -0.00002 -0.00011 2.14649 A13 1.92926 -0.00001 -0.00006 -0.00004 -0.00009 1.92917 A14 1.68853 0.00000 0.00001 -0.00001 -0.00001 1.68853 D1 1.93547 0.00000 -0.00011 0.00014 0.00003 1.93550 D2 -1.92624 0.00000 -0.00018 0.00012 -0.00006 -1.92630 D3 0.00186 0.00000 -0.00015 0.00013 -0.00002 0.00185 D4 -0.00200 0.00000 0.00016 -0.00014 0.00002 -0.00198 D5 -1.93975 0.00000 0.00020 -0.00014 0.00006 -1.93969 D6 1.92901 -0.00001 0.00004 -0.00018 -0.00014 1.92887 D7 -1.92048 0.00000 0.00006 -0.00015 -0.00009 -1.92057 D8 -0.00186 0.00000 0.00015 -0.00013 0.00002 -0.00184 D9 1.93071 0.00000 0.00010 -0.00016 -0.00007 1.93064 D10 0.00199 0.00000 -0.00016 0.00014 -0.00002 0.00197 D11 1.92204 0.00001 -0.00003 0.00020 0.00017 1.92221 D12 -1.93688 0.00000 -0.00015 0.00014 -0.00001 -1.93689 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000334 0.000060 NO RMS Displacement 0.000126 0.000040 NO Predicted change in Energy=-3.810163D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.252456 -0.997655 -0.007008 2 35 0 -3.901321 1.453793 -0.315569 3 13 0 -1.416234 2.033437 -0.646970 4 17 0 -3.571333 -1.616949 2.037873 5 17 0 -3.924564 -2.167751 -1.694653 6 17 0 -0.687090 3.155965 1.052460 7 17 0 -0.970541 -0.319160 -0.329012 8 35 0 -1.000592 2.645253 -2.820597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.554571 0.000000 3 Al 3.601220 2.573222 0.000000 4 Cl 2.160265 3.882916 5.017784 0.000000 5 Cl 2.160787 3.875305 5.003932 3.789447 0.000000 6 Cl 4.995612 3.885895 2.163281 5.663092 6.809539 7 Cl 2.402328 3.425349 2.415461 3.748403 3.742795 8 Br 5.124252 4.013599 2.296026 6.955560 5.743028 6 7 8 6 Cl 0.000000 7 Cl 3.750374 0.000000 8 Br 3.919143 3.872550 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.118375 0.226074 0.242870 2 35 0 0.415042 -0.234447 -1.604401 3 13 0 -1.403473 -0.524179 0.192967 4 17 0 3.533295 -1.399247 0.394793 5 17 0 2.728320 2.298514 0.198609 6 17 0 -2.000379 -2.600114 0.311203 7 17 0 0.327855 -0.074258 1.816089 8 35 0 -2.909565 1.207365 0.121039 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5323032 0.2491665 0.2184412 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 760.3973655711 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= 2062 LenP2D= 5668. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.17D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000001 0.000015 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) = -2352.70112310 A.U. after 6 cycles NFock= 6 Conv=0.70D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2062 LenP2D= 5668. 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 0.000002052 -0.000006728 0.000000781 2 35 0.000000784 0.000005359 -0.000003476 3 13 -0.000002982 0.000005889 0.000003428 4 17 -0.000002720 0.000001159 -0.000000774 5 17 0.000000816 0.000000342 -0.000000136 6 17 -0.000001303 -0.000001632 -0.000001486 7 17 0.000000313 -0.000002152 0.000002034 8 35 0.000003041 -0.000002237 -0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006728 RMS 0.000002790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005631 RMS 0.000001578 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 DE= -6.84D-09 DEPred=-3.81D-09 R= 1.79D+00 Trust test= 1.79D+00 RLast= 5.12D-04 DXMaxT set to 1.05D+00 ITU= 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00329 0.02460 0.04722 0.06024 0.06363 Eigenvalues --- 0.07698 0.10191 0.11246 0.12544 0.12712 Eigenvalues --- 0.12928 0.13019 0.13219 0.15771 0.16949 Eigenvalues --- 0.17088 0.17500 0.20987 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.66745 -1.04846 0.37937 0.00296 -0.00131 Iteration 1 RMS(Cart)= 0.00010380 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.82744 0.00001 0.00014 0.00003 0.00017 4.82761 R2 4.08231 0.00000 -0.00001 0.00000 -0.00001 4.08230 R3 4.08330 0.00000 -0.00001 0.00000 -0.00001 4.08329 R4 4.53974 0.00000 -0.00002 -0.00003 -0.00005 4.53969 R5 4.86269 0.00000 -0.00009 -0.00003 -0.00012 4.86256 R6 4.08801 0.00000 -0.00002 0.00000 -0.00002 4.08799 R7 4.56456 0.00000 0.00006 0.00003 0.00009 4.56465 R8 4.33886 0.00000 0.00002 0.00000 0.00002 4.33888 A1 1.93045 0.00000 -0.00001 0.00000 -0.00001 1.93043 A2 1.92443 0.00000 -0.00006 0.00000 -0.00007 1.92436 A3 1.52483 0.00000 -0.00001 -0.00001 -0.00002 1.52481 A4 2.13905 0.00000 0.00003 0.00000 0.00003 2.13908 A5 1.92629 0.00000 0.00003 0.00000 0.00003 1.92632 A6 1.92166 0.00000 0.00002 0.00000 0.00003 1.92169 A7 1.55722 0.00000 0.00000 0.00001 0.00000 1.55722 A8 1.91902 0.00000 0.00006 0.00001 0.00007 1.91909 A9 1.51261 0.00000 0.00002 -0.00001 0.00001 1.51262 A10 1.93561 0.00000 -0.00001 0.00001 0.00000 1.93561 A11 1.91749 0.00000 0.00002 -0.00002 0.00001 1.91750 A12 2.14649 0.00000 -0.00003 0.00001 -0.00002 2.14647 A13 1.92917 0.00000 -0.00005 -0.00001 -0.00006 1.92910 A14 1.68853 0.00000 0.00000 0.00001 0.00000 1.68853 D1 1.93550 0.00000 0.00010 -0.00003 0.00007 1.93556 D2 -1.92630 0.00000 0.00006 -0.00003 0.00003 -1.92626 D3 0.00185 0.00000 0.00007 -0.00003 0.00004 0.00189 D4 -0.00198 0.00000 -0.00008 0.00003 -0.00005 -0.00203 D5 -1.93969 0.00000 -0.00006 0.00003 -0.00003 -1.93972 D6 1.92887 0.00000 -0.00015 0.00003 -0.00012 1.92875 D7 -1.92057 0.00000 -0.00011 0.00005 -0.00006 -1.92063 D8 -0.00184 0.00000 -0.00007 0.00003 -0.00004 -0.00188 D9 1.93064 0.00000 -0.00012 0.00002 -0.00011 1.93053 D10 0.00197 0.00000 0.00008 -0.00003 0.00005 0.00201 D11 1.92221 0.00000 0.00015 -0.00003 0.00013 1.92234 D12 -1.93689 0.00000 0.00009 -0.00004 0.00005 -1.93684 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000252 0.000060 NO RMS Displacement 0.000104 0.000040 NO Predicted change in Energy=-9.426988D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.252412 -0.997712 -0.006995 2 35 0 -3.901305 1.453829 -0.315511 3 13 0 -1.416288 2.033474 -0.646930 4 17 0 -3.571390 -1.617057 2.037848 5 17 0 -3.924543 -2.167645 -1.694738 6 17 0 -0.687020 3.156077 1.052383 7 17 0 -0.970532 -0.319152 -0.328918 8 35 0 -1.000639 2.645120 -2.820614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.554661 0.000000 3 Al 3.601243 2.573157 0.000000 4 Cl 2.160259 3.882973 5.017855 0.000000 5 Cl 2.160782 3.875291 5.003863 3.789467 0.000000 6 Cl 4.995746 3.885925 2.163270 5.663350 6.809571 7 Cl 2.402302 3.425358 2.415508 3.748413 3.742803 8 Br 5.124174 4.013550 2.296035 6.955542 5.742780 6 7 8 6 Cl 0.000000 7 Cl 3.750412 0.000000 8 Br 3.919125 3.872514 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.118393 0.226069 0.242930 2 35 0 0.415015 -0.234542 -1.604403 3 13 0 -1.403472 -0.524212 0.192909 4 17 0 3.533382 -1.399187 0.394816 5 17 0 2.728194 2.298543 0.198529 6 17 0 -2.000550 -2.600081 0.311238 7 17 0 0.327870 -0.074324 1.816096 8 35 0 -2.909450 1.207447 0.121048 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5322948 0.2491700 0.2184429 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 760.3948174996 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= 2062 LenP2D= 5668. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.17D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 -0.000002 0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=37452136. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.70112310 A.U. after 6 cycles NFock= 6 Conv=0.79D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2062 LenP2D= 5668. 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 0.000002171 -0.000000245 -0.000001351 2 35 0.000000503 0.000001492 -0.000001349 3 13 -0.000001427 0.000003152 -0.000002179 4 17 -0.000002765 0.000000794 0.000000030 5 17 0.000000815 -0.000001063 -0.000000198 6 17 -0.000001175 -0.000000721 0.000001431 7 17 -0.000001003 -0.000001606 0.000003004 8 35 0.000002882 -0.000001803 0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003152 RMS 0.000001661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002544 RMS 0.000000957 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 4 5 6 7 8 9 10 11 12 13 DE= -8.90D-10 DEPred=-9.43D-10 R= 9.45D-01 Trust test= 9.45D-01 RLast= 3.67D-04 DXMaxT set to 1.05D+00 ITU= 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00309 0.01904 0.04574 0.05802 0.06444 Eigenvalues --- 0.07236 0.10221 0.11241 0.12430 0.12713 Eigenvalues --- 0.12865 0.12989 0.13232 0.16265 0.17012 Eigenvalues --- 0.17092 0.17787 0.21020 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: 1.91419 -1.39169 0.71309 -0.23384 -0.00175 Iteration 1 RMS(Cart)= 0.00002112 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 4.82761 0.00000 0.00006 0.00001 0.00006 4.82767 R2 4.08230 0.00000 0.00000 0.00000 0.00000 4.08230 R3 4.08329 0.00000 0.00000 0.00000 0.00000 4.08329 R4 4.53969 0.00000 -0.00002 -0.00002 -0.00004 4.53965 R5 4.86256 0.00000 -0.00005 -0.00001 -0.00005 4.86251 R6 4.08799 0.00000 -0.00001 0.00001 0.00000 4.08799 R7 4.56465 0.00000 0.00004 0.00002 0.00006 4.56471 R8 4.33888 0.00000 0.00000 -0.00001 0.00000 4.33888 A1 1.93043 0.00000 0.00000 -0.00001 -0.00001 1.93043 A2 1.92436 0.00000 -0.00001 0.00000 -0.00001 1.92435 A3 1.52481 0.00000 -0.00001 0.00001 0.00000 1.52480 A4 2.13908 0.00000 0.00001 -0.00001 0.00000 2.13908 A5 1.92632 0.00000 0.00000 0.00001 0.00001 1.92633 A6 1.92169 0.00000 0.00001 0.00001 0.00002 1.92170 A7 1.55722 0.00000 0.00001 -0.00001 0.00000 1.55722 A8 1.91909 0.00000 0.00002 0.00000 0.00002 1.91910 A9 1.51262 0.00000 0.00000 0.00000 0.00000 1.51262 A10 1.93561 0.00000 0.00001 0.00001 0.00002 1.93563 A11 1.91750 0.00000 -0.00001 -0.00001 -0.00003 1.91747 A12 2.14647 0.00000 0.00001 0.00000 0.00001 2.14648 A13 1.92910 0.00000 -0.00002 0.00000 -0.00002 1.92908 A14 1.68853 0.00000 0.00001 -0.00001 0.00000 1.68853 D1 1.93556 0.00000 0.00000 0.00002 0.00002 1.93558 D2 -1.92626 0.00000 0.00000 0.00000 0.00000 -1.92627 D3 0.00189 0.00000 0.00000 0.00001 0.00001 0.00190 D4 -0.00203 0.00000 0.00000 -0.00001 -0.00001 -0.00204 D5 -1.93972 0.00000 0.00001 -0.00001 0.00000 -1.93972 D6 1.92875 0.00000 -0.00001 -0.00001 -0.00002 1.92873 D7 -1.92063 0.00000 0.00002 0.00000 0.00002 -1.92061 D8 -0.00188 0.00000 0.00000 -0.00001 -0.00001 -0.00189 D9 1.93053 0.00000 -0.00002 -0.00001 -0.00003 1.93050 D10 0.00201 0.00000 0.00000 0.00001 0.00001 0.00203 D11 1.92234 0.00000 0.00001 0.00001 0.00003 1.92237 D12 -1.93684 0.00000 -0.00001 0.00000 -0.00001 -1.93685 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000059 0.000060 YES RMS Displacement 0.000021 0.000040 YES Predicted change in Energy=-1.402301D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.5547 -DE/DX = 0.0 ! ! R2 R(1,4) 2.1603 -DE/DX = 0.0 ! ! R3 R(1,5) 2.1608 -DE/DX = 0.0 ! ! R4 R(1,7) 2.4023 -DE/DX = 0.0 ! ! R5 R(2,3) 2.5732 -DE/DX = 0.0 ! ! R6 R(3,6) 2.1633 -DE/DX = 0.0 ! ! R7 R(3,7) 2.4155 -DE/DX = 0.0 ! ! R8 R(3,8) 2.296 -DE/DX = 0.0 ! ! A1 A(2,1,4) 110.6057 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.2579 -DE/DX = 0.0 ! ! A3 A(2,1,7) 87.365 -DE/DX = 0.0 ! ! A4 A(4,1,5) 122.5604 -DE/DX = 0.0 ! ! A5 A(4,1,7) 110.3701 -DE/DX = 0.0 ! ! A6 A(5,1,7) 110.1045 -DE/DX = 0.0 ! ! A7 A(1,2,3) 89.2222 -DE/DX = 0.0 ! ! A8 A(2,3,6) 109.9555 -DE/DX = 0.0 ! ! A9 A(2,3,7) 86.6669 -DE/DX = 0.0 ! ! A10 A(2,3,8) 110.9021 -DE/DX = 0.0 ! ! A11 A(6,3,7) 109.8647 -DE/DX = 0.0 ! ! A12 A(6,3,8) 122.9838 -DE/DX = 0.0 ! ! A13 A(7,3,8) 110.5295 -DE/DX = 0.0 ! ! A14 A(1,7,3) 96.7457 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 110.8996 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) -110.3668 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 0.1083 -DE/DX = 0.0 ! ! D4 D(2,1,7,3) -0.1162 -DE/DX = 0.0 ! ! D5 D(4,1,7,3) -111.1378 -DE/DX = 0.0 ! ! D6 D(5,1,7,3) 110.5093 -DE/DX = 0.0 ! ! D7 D(1,2,3,6) -110.0438 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) -0.1078 -DE/DX = 0.0 ! ! D9 D(1,2,3,8) 110.6114 -DE/DX = 0.0 ! ! D10 D(2,3,7,1) 0.1154 -DE/DX = 0.0 ! ! D11 D(6,3,7,1) 110.142 -DE/DX = 0.0 ! ! D12 D(8,3,7,1) -110.9728 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.252412 -0.997712 -0.006995 2 35 0 -3.901305 1.453829 -0.315511 3 13 0 -1.416288 2.033474 -0.646930 4 17 0 -3.571390 -1.617057 2.037848 5 17 0 -3.924543 -2.167645 -1.694738 6 17 0 -0.687020 3.156077 1.052383 7 17 0 -0.970532 -0.319152 -0.328918 8 35 0 -1.000639 2.645120 -2.820614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.554661 0.000000 3 Al 3.601243 2.573157 0.000000 4 Cl 2.160259 3.882973 5.017855 0.000000 5 Cl 2.160782 3.875291 5.003863 3.789467 0.000000 6 Cl 4.995746 3.885925 2.163270 5.663350 6.809571 7 Cl 2.402302 3.425358 2.415508 3.748413 3.742803 8 Br 5.124174 4.013550 2.296035 6.955542 5.742780 6 7 8 6 Cl 0.000000 7 Cl 3.750412 0.000000 8 Br 3.919125 3.872514 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.118393 0.226069 0.242930 2 35 0 0.415015 -0.234542 -1.604403 3 13 0 -1.403472 -0.524212 0.192909 4 17 0 3.533382 -1.399187 0.394816 5 17 0 2.728194 2.298543 0.198529 6 17 0 -2.000550 -2.600081 0.311238 7 17 0 0.327870 -0.074324 1.816096 8 35 0 -2.909450 1.207447 0.121048 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5322948 0.2491700 0.2184429 ********************************************************************** 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 -- -101.64207-101.59243-101.59188-101.59187 -56.18855 Alpha occ. eigenvalues -- -56.18752 -9.54105 -9.49097 -9.49047 -9.49046 Alpha occ. eigenvalues -- -7.29948 -7.29695 -7.29293 -7.25124 -7.25077 Alpha occ. eigenvalues -- -7.25075 -7.24403 -7.24382 -7.24348 -7.24347 Alpha occ. eigenvalues -- -7.24333 -7.24333 -4.29157 -4.29072 -2.84330 Alpha occ. eigenvalues -- -2.84321 -2.84244 -2.84232 -2.84232 -2.84143 Alpha occ. eigenvalues -- -0.90811 -0.87423 -0.85694 -0.85276 -0.84793 Alpha occ. eigenvalues -- -0.83536 -0.51750 -0.49870 -0.44861 -0.43623 Alpha occ. eigenvalues -- -0.42850 -0.41364 -0.40663 -0.39157 -0.39078 Alpha occ. eigenvalues -- -0.37190 -0.36490 -0.36067 -0.35714 -0.35484 Alpha occ. eigenvalues -- -0.35140 -0.34811 -0.33695 -0.33437 Alpha virt. eigenvalues -- -0.12161 -0.10509 -0.06751 -0.02198 -0.00629 Alpha virt. eigenvalues -- -0.00255 0.00966 0.02751 0.03549 0.04873 Alpha virt. eigenvalues -- 0.05039 0.05866 0.06488 0.07042 0.15236 Alpha virt. eigenvalues -- 0.24626 0.29621 0.30678 0.31283 0.31975 Alpha virt. eigenvalues -- 0.32954 0.38706 0.41664 0.44380 0.45182 Alpha virt. eigenvalues -- 0.47082 0.47932 0.49233 0.60391 0.61421 Alpha virt. eigenvalues -- 0.64013 0.64544 0.65371 0.69516 0.69985 Alpha virt. eigenvalues -- 0.70796 0.73139 0.74894 0.77408 0.77980 Alpha virt. eigenvalues -- 0.82974 0.87539 0.90206 0.95187 4.55896 Alpha virt. eigenvalues -- 4.56898 4.59192 4.59974 4.61564 4.62365 Alpha virt. eigenvalues -- 4.65225 4.66321 5.88830 5.92441 5.92935 Alpha virt. eigenvalues -- 5.94238 5.96088 5.96619 5.97940 5.98572 Alpha virt. eigenvalues -- 5.99810 6.00032 6.00526 6.02739 6.63207 Alpha virt. eigenvalues -- 7.33635 8.71895 8.77383 8.80045 8.94379 Alpha virt. eigenvalues -- 122.00233 122.07474 218.28868 218.35018 218.38347 Alpha virt. eigenvalues -- 218.43869 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.287827 0.146319 -0.070668 0.276605 0.276141 -0.001448 2 Br 0.146319 7.015254 0.136463 -0.012557 -0.014305 -0.013131 3 Al -0.070668 0.136463 11.416892 -0.001511 -0.001631 0.279488 4 Cl 0.276605 -0.012557 -0.001511 17.110366 -0.015564 0.000006 5 Cl 0.276141 -0.014305 -0.001631 -0.015564 17.113632 0.000000 6 Cl -0.001448 -0.013131 0.279488 0.000006 0.000000 17.105889 7 Cl 0.107916 -0.053140 0.099163 -0.013521 -0.013666 -0.013313 8 Br -0.003180 -0.024723 0.285615 0.000102 0.000857 -0.019818 7 8 1 Al 0.107916 -0.003180 2 Br -0.053140 -0.024723 3 Al 0.099163 0.285615 4 Cl -0.013521 0.000102 5 Cl -0.013666 0.000857 6 Cl -0.013313 -0.019818 7 Cl 17.289551 -0.017008 8 Br -0.017008 7.021607 Mulliken charges: 1 1 Al 0.980488 2 Br -0.180181 3 Al 0.856188 4 Cl -0.343926 5 Cl -0.345463 6 Cl -0.337672 7 Cl -0.385983 8 Br -0.243452 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.980488 2 Br -0.180181 3 Al 0.856188 4 Cl -0.343926 5 Cl -0.345463 6 Cl -0.337672 7 Cl -0.385983 8 Br -0.243452 Electronic spatial extent (au): = 3426.0701 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4464 Y= 0.2703 Z= -0.4895 Tot= 0.7155 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.8251 YY= -121.9622 ZZ= -108.8459 XY= -0.8463 XZ= -0.4468 YZ= 0.6634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9474 YY= -5.0845 ZZ= 8.0319 XY= -0.8463 XZ= -0.4468 YZ= 0.6634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -109.7162 YYY= 43.0034 ZZZ= -56.3818 XYY= -37.4293 XXY= 17.8183 XXZ= -23.4312 XZZ= -29.8535 YZZ= 12.0468 YYZ= -21.7231 XYZ= 0.0070 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3462.1414 YYYY= -1448.1260 ZZZZ= -671.5428 XXXY= -117.7418 XXXZ= -49.2112 YYYX= -191.4997 YYYZ= 20.6732 ZZZX= -35.5012 ZZZY= 18.3585 XXYY= -863.0510 XXZZ= -637.4044 YYZZ= -344.2527 XXYZ= 12.2555 YYXZ= -12.3500 ZZXY= -37.7212 N-N= 7.603948174996D+02 E-N=-7.101379220623D+03 KE= 2.328059613294D+03 1\1\GINC-CX1-14-33-2\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,-3.2524123441,-0.9977115909,-0.006995199 2\Br,-3.9013052059,1.4538288805,-0.3155112066\Al,-1.4162884615,2.03347 39568,-0.6469304482\Cl,-3.5713899575,-1.6170567787,2.0378478378\Cl,-3. 9245434262,-2.1676451647,-1.6947380629\Cl,-0.6870203291,3.1560772302,1 .0523833228\Cl,-0.9705318241,-0.3191523094,-0.3289179708\Br,-1.0006385 416,2.6451198161,-2.8206138528\\Version=ES64L-G09RevD.01\State=1-A\HF= -2352.7011231\RMSD=7.853e-10\RMSF=1.661e-06\Dipole=-0.0931877,0.200597 5,-0.1741349\Quadrupole=3.7366197,-0.5895942,-3.1470255,-3.8733435,-0. 6367178,-0.7807945\PG=C01 [X(Al2Br2Cl4)]\\@ IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 11 minutes 2.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 24 18:19:17 2014.