Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72807/Gau-24712.inp -scrdir=/home/scan-user-1/run/72807/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 24713. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 25-Feb-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3908970.cx1b/rwf ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- al2br2cl4321g ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al -1.67213 0.2459 0. Al -0.12895 1.78909 0. Cl -2.58628 -0.66848 -1.82916 Cl -2.58562 -0.6682 1.82964 Cl 0.78469 2.70354 1.82939 Cl 0.78505 2.70274 -1.82961 Br -0.12888 0.2459 0. Br -1.67217 1.78909 -0.00027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.24 estimate D2E/DX2 ! ! R2 R(1,4) 2.24 estimate D2E/DX2 ! ! R3 R(1,7) 1.5432 estimate D2E/DX2 ! ! R4 R(1,8) 1.5432 estimate D2E/DX2 ! ! R5 R(2,5) 2.24 estimate D2E/DX2 ! ! R6 R(2,6) 2.24 estimate D2E/DX2 ! ! R7 R(2,7) 1.5432 estimate D2E/DX2 ! ! R8 R(2,8) 1.5432 estimate D2E/DX2 ! ! A1 A(3,1,4) 109.5109 estimate D2E/DX2 ! ! A2 A(3,1,7) 114.0856 estimate D2E/DX2 ! ! A3 A(3,1,8) 114.0826 estimate D2E/DX2 ! ! A4 A(4,1,7) 114.0671 estimate D2E/DX2 ! ! A5 A(4,1,8) 114.0925 estimate D2E/DX2 ! ! A6 A(7,1,8) 90.0016 estimate D2E/DX2 ! ! A7 A(5,2,6) 109.5196 estimate D2E/DX2 ! ! A8 A(5,2,7) 114.093 estimate D2E/DX2 ! ! A9 A(5,2,8) 114.0802 estimate D2E/DX2 ! ! A10 A(6,2,7) 114.0706 estimate D2E/DX2 ! ! A11 A(6,2,8) 114.0724 estimate D2E/DX2 ! ! A12 A(7,2,8) 90.0022 estimate D2E/DX2 ! ! A13 A(1,7,2) 89.9977 estimate D2E/DX2 ! ! A14 A(1,8,2) 89.9985 estimate D2E/DX2 ! ! D1 D(3,1,7,2) 116.5601 estimate D2E/DX2 ! ! D2 D(4,1,7,2) -116.547 estimate D2E/DX2 ! ! D3 D(8,1,7,2) 0.01 estimate D2E/DX2 ! ! D4 D(3,1,8,2) -116.5628 estimate D2E/DX2 ! ! D5 D(4,1,8,2) 116.5243 estimate D2E/DX2 ! ! D6 D(7,1,8,2) -0.01 estimate D2E/DX2 ! ! D7 D(5,2,7,1) 116.5393 estimate D2E/DX2 ! ! D8 D(6,2,7,1) -116.5456 estimate D2E/DX2 ! ! D9 D(8,2,7,1) -0.01 estimate D2E/DX2 ! ! D10 D(5,2,8,1) -116.5508 estimate D2E/DX2 ! ! D11 D(6,2,8,1) 116.544 estimate D2E/DX2 ! ! D12 D(7,2,8,1) 0.01 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 -1.672131 0.245902 0.000000 2 13 0 -0.128945 1.789092 0.000000 3 17 0 -2.586277 -0.668484 -1.829163 4 17 0 -2.585616 -0.668197 1.829636 5 17 0 0.784686 2.703540 1.829389 6 17 0 0.785048 2.702738 -1.829609 7 35 0 -0.128884 0.245902 0.000000 8 35 0 -1.672174 1.789089 -0.000270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182397 0.000000 3 Cl 2.240000 3.927339 0.000000 4 Cl 2.240000 3.926967 3.658799 0.000000 5 Cl 3.927162 2.240000 6.009903 4.767342 0.000000 6 Cl 3.926989 2.240000 4.767700 6.009547 3.658997 7 Br 1.543247 1.543190 3.196985 3.196667 3.197070 8 Br 1.543187 1.543229 3.196888 3.197059 3.196879 6 7 8 6 Cl 0.000000 7 Br 3.196683 0.000000 8 Br 3.196744 2.182469 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 1.091172 0.000045 0.000146 2 13 0 -1.091226 0.000017 -0.000083 3 17 0 2.384162 -1.829101 0.000203 4 17 0 2.383445 1.829698 -0.000241 5 17 0 -2.383896 1.829390 0.000268 6 17 0 -2.383538 -1.829608 -0.000376 7 35 0 0.000047 -0.000022 -1.091211 8 35 0 -0.000111 -0.000185 1.091258 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7702803 0.4826826 0.3807809 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 2276.6111905454 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149617. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7436.00421619 A.U. after 13 cycles Convg = 0.1244D-08 -V/T = 1.9972 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -479.68793-479.68766-100.83730-100.83718-100.83715 Alpha occ. eigenvalues -- -100.83705 -62.27960 -62.27949 -55.87713 -55.87638 Alpha occ. eigenvalues -- -55.87570 -55.87535 -55.87457 -55.87398 -55.85545 Alpha occ. eigenvalues -- -55.85523 -9.40374 -9.40324 -9.40316 -9.40276 Alpha occ. eigenvalues -- -8.84833 -8.84829 -7.17254 -7.17247 -7.17245 Alpha occ. eigenvalues -- -7.17239 -7.16610 -7.16599 -7.16592 -7.16580 Alpha occ. eigenvalues -- -7.16565 -7.16564 -7.16540 -7.16533 -6.63909 Alpha occ. eigenvalues -- -6.63903 -6.63745 -6.63709 -6.61620 -6.61617 Alpha occ. eigenvalues -- -4.43121 -4.43001 -2.98736 -2.97859 -2.97847 Alpha occ. eigenvalues -- -2.97596 -2.94746 -2.94645 -2.74165 -2.73505 Alpha occ. eigenvalues -- -2.73438 -2.73394 -2.71973 -2.71937 -2.71771 Alpha occ. eigenvalues -- -2.71683 -2.71660 -2.71567 -1.29846 -1.03110 Alpha occ. eigenvalues -- -0.85350 -0.84010 -0.83943 -0.83272 -0.69648 Alpha occ. eigenvalues -- -0.67334 -0.62108 -0.61287 -0.50565 -0.44510 Alpha occ. eigenvalues -- -0.41868 -0.41630 -0.40717 -0.37250 -0.36357 Alpha occ. eigenvalues -- -0.35896 -0.35308 -0.34700 -0.34531 -0.33979 Alpha occ. eigenvalues -- -0.33723 -0.33573 Alpha virt. eigenvalues -- -0.04977 -0.02964 -0.00630 0.00343 0.00446 Alpha virt. eigenvalues -- 0.06049 0.07217 0.08671 0.10017 0.11012 Alpha virt. eigenvalues -- 0.12429 0.15733 0.16762 0.21984 0.23830 Alpha virt. eigenvalues -- 0.37795 0.39521 0.43485 0.51760 0.54085 Alpha virt. eigenvalues -- 0.54547 0.56207 0.56525 0.58762 0.60518 Alpha virt. eigenvalues -- 0.62781 0.64975 0.65348 0.66945 0.68085 Alpha virt. eigenvalues -- 0.71115 0.72832 0.77011 0.77918 0.78743 Alpha virt. eigenvalues -- 0.80232 0.83429 0.84942 0.88193 1.06016 Alpha virt. eigenvalues -- 24.84583 26.35940 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 13.904681 -1.212487 0.338294 0.338234 -0.033668 -0.033641 2 Al -1.212487 13.904657 -0.033669 -0.033659 0.338241 0.338246 3 Cl 0.338294 -0.033669 17.144624 -0.024227 -0.000050 0.000401 4 Cl 0.338234 -0.033659 -0.024227 17.144681 0.000401 -0.000050 5 Cl -0.033668 0.338241 -0.000050 0.000401 17.144601 -0.024214 6 Cl -0.033641 0.338246 0.000401 -0.000050 -0.024214 17.144736 7 Br -0.139088 -0.139214 -0.066959 -0.066997 -0.066933 -0.067013 8 Br -0.139283 -0.139113 -0.066979 -0.066939 -0.066960 -0.066998 7 8 1 Al -0.139088 -0.139283 2 Al -0.139214 -0.139113 3 Cl -0.066959 -0.066979 4 Cl -0.066997 -0.066939 5 Cl -0.066933 -0.066960 6 Cl -0.067013 -0.066998 7 Br 35.782844 -0.842545 8 Br -0.842545 35.782916 Mulliken atomic charges: 1 1 Al -0.023042 2 Al -0.023003 3 Cl -0.291434 4 Cl -0.291444 5 Cl -0.291418 6 Cl -0.291466 7 Br 0.605906 8 Br 0.605901 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.023042 2 Al -0.023003 3 Cl -0.291434 4 Cl -0.291444 5 Cl -0.291418 6 Cl -0.291466 7 Br 0.605906 8 Br 0.605901 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2878.0201 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= -0.0002 Z= 0.0005 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -137.4934 YY= -127.3185 ZZ= -108.0521 XY= -0.0025 XZ= 0.0004 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.2054 YY= -3.0305 ZZ= 16.2359 XY= -0.0025 XZ= 0.0004 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0064 YYY= -0.0100 ZZZ= 0.0017 XYY= 0.0007 XXY= 0.0019 XXZ= 0.0015 XZZ= -0.0009 YZZ= -0.0022 YYZ= 0.0006 XYZ= 0.0056 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2297.7104 YYYY= -1237.4521 ZZZZ= -375.2752 XXXY= -0.0009 XXXZ= -0.0120 YYYX= -0.0268 YYYZ= -0.0072 ZZZX= -0.0038 ZZZY= -0.0055 XXYY= -636.0496 XXZZ= -410.0815 YYZZ= -263.6676 XXYZ= -0.0053 YYXZ= -0.0064 ZZXY= -0.0012 N-N= 2.276611190545D+03 E-N=-2.232657883455D+04 KE= 7.457108354087D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -1.031621928 -1.031896491 0.000172428 2 13 1.031677625 1.031875504 0.000157512 3 17 0.004397331 0.004398030 0.012202202 4 17 0.004376566 0.004401873 -0.012198823 5 17 -0.004390066 -0.004405171 -0.012208922 6 17 -0.004382024 -0.004377097 0.012197144 7 35 1.257680453 -1.257818572 0.000052843 8 35 -1.257737956 1.257821924 -0.000374384 ------------------------------------------------------------------- Cartesian Forces: Max 1.257821924 RMS 0.664166720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 1.140462521 RMS 0.394889361 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 --- 0.11574 0.16371 0.17088 0.17088 0.17088 Eigenvalues --- 0.17088 0.19032 0.19032 0.19032 0.19033 Eigenvalues --- 0.19632 0.19968 0.20424 0.25000 1.06531 Eigenvalues --- 1.12437 1.32981 1.33015 RFO step: Lambda=-1.74313549D+00 EMin= 1.15742810D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.04473376 RMS(Int)= 0.00052945 Iteration 2 RMS(Cart)= 0.00076076 RMS(Int)= 0.00002310 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00002309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.01355 0.00000 -0.00280 -0.00280 4.23018 R2 4.23299 -0.01355 0.00000 -0.00280 -0.00280 4.23019 R3 2.91631 1.14027 0.00000 0.14687 0.14687 3.06319 R4 2.91620 1.14046 0.00000 0.14688 0.14688 3.06308 R5 4.23299 -0.01356 0.00000 -0.00280 -0.00280 4.23018 R6 4.23299 -0.01354 0.00000 -0.00280 -0.00280 4.23019 R7 2.91621 1.14046 0.00000 0.14688 0.14688 3.06309 R8 2.91628 1.14032 0.00000 0.14688 0.14688 3.06316 A1 1.91132 -0.00006 0.00000 -0.00033 -0.00040 1.91093 A2 1.99117 -0.03240 0.00000 -0.00636 -0.00638 1.98479 A3 1.99112 -0.03240 0.00000 -0.00636 -0.00638 1.98474 A4 1.99085 -0.03239 0.00000 -0.00636 -0.00638 1.98447 A5 1.99129 -0.03241 0.00000 -0.00636 -0.00638 1.98491 A6 1.57082 0.14507 0.00000 0.02893 0.02894 1.59976 A7 1.91148 -0.00008 0.00000 -0.00033 -0.00040 1.91108 A8 1.99130 -0.03242 0.00000 -0.00637 -0.00638 1.98491 A9 1.99107 -0.03241 0.00000 -0.00637 -0.00638 1.98469 A10 1.99091 -0.03236 0.00000 -0.00636 -0.00637 1.98453 A11 1.99094 -0.03236 0.00000 -0.00636 -0.00637 1.98457 A12 1.57083 0.14505 0.00000 0.02893 0.02894 1.59977 A13 1.57076 -0.14505 0.00000 -0.02893 -0.02894 1.54182 A14 1.57077 -0.14507 0.00000 -0.02894 -0.02894 1.54183 D1 2.03436 0.02902 0.00000 0.00592 0.00590 2.04025 D2 -2.03413 -0.02899 0.00000 -0.00592 -0.00589 -2.04002 D3 0.00017 -0.00001 0.00000 0.00000 0.00000 0.00017 D4 -2.03440 -0.02902 0.00000 -0.00592 -0.00589 -2.04030 D5 2.03373 0.02907 0.00000 0.00593 0.00591 2.03964 D6 -0.00017 0.00001 0.00000 0.00000 0.00000 -0.00017 D7 2.03399 0.02904 0.00000 0.00593 0.00590 2.03989 D8 -2.03410 -0.02902 0.00000 -0.00592 -0.00590 -2.04000 D9 -0.00017 0.00001 0.00000 0.00000 0.00000 -0.00017 D10 -2.03420 -0.02901 0.00000 -0.00592 -0.00589 -2.04009 D11 2.03408 0.02903 0.00000 0.00592 0.00590 2.03997 D12 0.00017 -0.00001 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 1.140463 0.000450 NO RMS Force 0.394889 0.000300 NO Maximum Displacement 0.095442 0.001800 NO RMS Displacement 0.044487 0.001200 NO Predicted change in Energy=-6.320896D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.699179 0.218847 0.000001 2 13 0 -0.101897 1.816144 -0.000003 3 17 0 -2.612978 -0.695195 -1.827690 4 17 0 -2.612318 -0.694895 1.828174 5 17 0 0.811386 2.730239 1.827920 6 17 0 0.811751 2.729452 -1.828139 7 35 0 -0.078379 0.195399 0.000003 8 35 0 -1.722680 1.839589 -0.000283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.258909 0.000000 3 Cl 2.238517 3.994095 0.000000 4 Cl 2.238518 3.993715 3.655864 0.000000 5 Cl 3.993909 2.238516 6.068224 4.842859 0.000000 6 Cl 3.993745 2.238519 4.843240 6.067868 3.656059 7 Br 1.620970 1.620916 3.249279 3.248951 3.249365 8 Br 1.620913 1.620953 3.249181 3.249357 3.249165 6 7 8 6 Cl 0.000000 7 Br 3.248978 0.000000 8 Br 3.249039 2.325315 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 1.129428 0.000041 0.000146 2 13 0 -1.129481 0.000022 -0.000085 3 17 0 2.421919 -1.827641 0.000192 4 17 0 2.421215 1.828223 -0.000220 5 17 0 -2.421644 1.827936 0.000270 6 17 0 -2.421321 -1.828123 -0.000385 7 35 0 0.000054 -0.000015 -1.162634 8 35 0 -0.000117 -0.000200 1.162681 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7423803 0.4584364 0.3725793 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 2211.0954943062 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149617. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7436.60417366 A.U. after 13 cycles Convg = 0.8650D-09 -V/T = 1.9976 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 -0.777669467 -0.777880261 0.000130326 2 13 0.777711735 0.777859694 0.000112514 3 17 0.004459503 0.004460512 0.011470601 4 17 0.004440686 0.004463715 -0.011468046 5 17 -0.004452606 -0.004466413 -0.011476933 6 17 -0.004445971 -0.004441625 0.011467292 7 35 0.944609619 -0.944699418 0.000040738 8 35 -0.944653499 0.944703796 -0.000276493 ------------------------------------------------------------------- Cartesian Forces: Max 0.944703796 RMS 0.499584564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.858013991 RMS 0.296565983 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= -6.00D-01 DEPred=-6.32D-01 R= 9.49D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0139D-01 Trust test= 9.49D-01 RLast= 3.00D-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)= 0.05885498 RMS(Int)= 0.03179457 Iteration 2 RMS(Cart)= 0.03023735 RMS(Int)= 0.00014254 Iteration 3 RMS(Cart)= 0.00005828 RMS(Int)= 0.00013773 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23018 -0.01301 -0.00561 0.00000 -0.00561 4.22458 R2 4.23019 -0.01300 -0.00560 0.00000 -0.00560 4.22458 R3 3.06319 0.85788 0.29375 0.00000 0.29375 3.35694 R4 3.06308 0.85801 0.29376 0.00000 0.29376 3.35684 R5 4.23018 -0.01301 -0.00561 0.00000 -0.00561 4.22457 R6 4.23019 -0.01299 -0.00560 0.00000 -0.00560 4.22459 R7 3.06309 0.85801 0.29376 0.00000 0.29376 3.35685 R8 3.06316 0.85791 0.29375 0.00000 0.29375 3.35691 A1 1.91093 -0.00043 -0.00079 0.00000 -0.00121 1.90972 A2 1.98479 -0.02203 -0.01276 0.00000 -0.01287 1.97192 A3 1.98474 -0.02203 -0.01276 0.00000 -0.01287 1.97187 A4 1.98447 -0.02202 -0.01276 0.00000 -0.01287 1.97160 A5 1.98491 -0.02205 -0.01276 0.00000 -0.01288 1.97203 A6 1.59976 0.09805 0.05787 0.00000 0.05788 1.65765 A7 1.91108 -0.00045 -0.00080 0.00000 -0.00121 1.90987 A8 1.98491 -0.02205 -0.01277 0.00000 -0.01288 1.97204 A9 1.98469 -0.02204 -0.01277 0.00000 -0.01288 1.97181 A10 1.98453 -0.02200 -0.01275 0.00000 -0.01286 1.97168 A11 1.98457 -0.02200 -0.01275 0.00000 -0.01286 1.97171 A12 1.59977 0.09803 0.05787 0.00000 0.05788 1.65765 A13 1.54182 -0.09803 -0.05787 0.00000 -0.05788 1.48394 A14 1.54183 -0.09805 -0.05788 0.00000 -0.05789 1.48395 D1 2.04025 0.01939 0.01179 0.00000 0.01163 2.05188 D2 -2.04002 -0.01937 -0.01178 0.00000 -0.01162 -2.05164 D3 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00017 D4 -2.04030 -0.01939 -0.01179 0.00000 -0.01163 -2.05193 D5 2.03964 0.01943 0.01181 0.00000 0.01165 2.05129 D6 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00017 D7 2.03989 0.01941 0.01180 0.00000 0.01164 2.05153 D8 -2.04000 -0.01939 -0.01179 0.00000 -0.01163 -2.05163 D9 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00017 D10 -2.04009 -0.01938 -0.01179 0.00000 -0.01162 -2.05171 D11 2.03997 0.01940 0.01179 0.00000 0.01163 2.05161 D12 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00017 Item Value Threshold Converged? Maximum Force 0.858014 0.000450 NO RMS Force 0.296566 0.000300 NO Maximum Displacement 0.196148 0.001800 NO RMS Displacement 0.087546 0.001200 NO Predicted change in Energy=-6.904663D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.749325 0.168687 0.000004 2 13 0 -0.051750 1.866300 -0.000008 3 17 0 -2.662696 -0.744932 -1.824479 4 17 0 -2.662038 -0.744605 1.824984 5 17 0 0.861103 2.779951 1.824716 6 17 0 0.861472 2.779195 -1.824936 7 35 0 0.025418 0.091608 0.000010 8 35 0 -1.826477 1.943376 -0.000309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.400760 0.000000 3 Cl 2.235550 4.118770 0.000000 4 Cl 2.235553 4.118376 3.649463 0.000000 5 Cl 4.118568 2.235548 6.177263 4.983474 0.000000 6 Cl 4.118424 2.235556 4.983897 6.176909 3.649651 7 Br 1.776416 1.776369 3.354775 3.354429 3.354863 8 Br 1.776365 1.776400 3.354677 3.354861 3.354648 6 7 8 6 Cl 0.000000 7 Br 3.354480 0.000000 8 Br 3.354538 2.618885 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 1.200354 0.000035 0.000148 2 13 0 -1.200406 0.000030 -0.000090 3 17 0 2.492226 -1.824453 0.000163 4 17 0 2.491541 1.825010 -0.000167 5 17 0 -2.491933 1.824759 0.000284 6 17 0 -2.491672 -1.824893 -0.000416 7 35 0 0.000069 0.000011 -1.309420 8 35 0 -0.000129 -0.000240 1.309465 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6862903 0.4152953 0.3579067 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 2095.3391789783 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149909. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7437.38730730 A.U. after 12 cycles Convg = 0.2161D-08 -V/T = 1.9983 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 -0.444095658 -0.444218213 0.000075424 2 13 0.444119761 0.444200101 0.000055585 3 17 0.004852584 0.004853858 0.009978885 4 17 0.004836892 0.004856548 -0.009978127 5 17 -0.004846142 -0.004857937 -0.009984719 6 17 -0.004842099 -0.004838695 0.009978992 7 35 0.523413123 -0.523446295 0.000023148 8 35 -0.523438461 0.523450632 -0.000149188 ------------------------------------------------------------------- Cartesian Forces: Max 0.523450632 RMS 0.280300364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.480459086 RMS 0.165315254 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68170. Iteration 1 RMS(Cart)= 0.06272091 RMS(Int)= 0.09980589 Iteration 2 RMS(Cart)= 0.06402762 RMS(Int)= 0.03118127 Iteration 3 RMS(Cart)= 0.02961817 RMS(Int)= 0.00040943 Iteration 4 RMS(Cart)= 0.00000498 RMS(Int)= 0.00040942 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22458 -0.01211 -0.00943 0.00000 -0.00943 4.21515 R2 4.22458 -0.01210 -0.00942 0.00000 -0.00942 4.21516 R3 3.35694 0.48039 0.49400 0.00000 0.49400 3.85094 R4 3.35684 0.48046 0.49402 0.00000 0.49402 3.85086 R5 4.22457 -0.01211 -0.00943 0.00000 -0.00943 4.21514 R6 4.22459 -0.01210 -0.00941 0.00000 -0.00941 4.21517 R7 3.35685 0.48046 0.49402 0.00000 0.49402 3.85087 R8 3.35691 0.48041 0.49401 0.00000 0.49401 3.85092 A1 1.90972 0.00046 -0.00203 0.00000 -0.00325 1.90647 A2 1.97192 -0.00794 -0.02164 0.00000 -0.02198 1.94993 A3 1.97187 -0.00794 -0.02165 0.00000 -0.02199 1.94988 A4 1.97160 -0.00792 -0.02164 0.00000 -0.02198 1.94962 A5 1.97203 -0.00796 -0.02165 0.00000 -0.02199 1.95004 A6 1.65765 0.03372 0.09735 0.00000 0.09735 1.75499 A7 1.90987 0.00045 -0.00204 0.00000 -0.00326 1.90661 A8 1.97204 -0.00795 -0.02166 0.00000 -0.02200 1.95004 A9 1.97181 -0.00794 -0.02165 0.00000 -0.02199 1.94982 A10 1.97168 -0.00792 -0.02162 0.00000 -0.02196 1.94971 A11 1.97171 -0.00792 -0.02162 0.00000 -0.02196 1.94974 A12 1.65765 0.03372 0.09734 0.00000 0.09734 1.75500 A13 1.48394 -0.03372 -0.09734 0.00000 -0.09734 1.38659 A14 1.48395 -0.03373 -0.09735 0.00000 -0.09735 1.38660 D1 2.05188 0.00613 0.01956 0.00000 0.01909 2.07097 D2 -2.05164 -0.00612 -0.01954 0.00000 -0.01907 -2.07071 D3 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00016 D4 -2.05193 -0.00613 -0.01955 0.00000 -0.01908 -2.07101 D5 2.05129 0.00616 0.01959 0.00000 0.01912 2.07040 D6 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00016 D7 2.05153 0.00615 0.01957 0.00000 0.01910 2.07064 D8 -2.05163 -0.00614 -0.01956 0.00000 -0.01909 -2.07072 D9 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00016 D10 -2.05171 -0.00613 -0.01955 0.00000 -0.01908 -2.07079 D11 2.05161 0.00615 0.01956 0.00000 0.01909 2.07070 D12 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00016 Item Value Threshold Converged? Maximum Force 0.480459 0.000450 NO RMS Force 0.165315 0.000300 NO Maximum Displacement 0.344660 0.001800 NO RMS Displacement 0.143337 0.001200 NO Predicted change in Energy=-3.131187D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.821395 0.096594 0.000009 2 13 0 0.020322 1.938387 -0.000018 3 17 0 -2.734827 -0.817092 -1.818294 4 17 0 -2.734175 -0.816725 1.818831 5 17 0 0.933234 2.852073 1.818541 6 17 0 0.933609 2.851367 -1.818763 7 35 0 0.207802 -0.090764 0.000027 8 35 0 -2.008864 2.125741 -0.000349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.604635 0.000000 3 Cl 2.230562 4.299958 0.000000 4 Cl 2.230568 4.299547 3.637125 0.000000 5 Cl 4.299734 2.230557 6.335931 5.187482 0.000000 6 Cl 4.299623 2.230574 5.187969 6.335585 3.637304 7 Br 2.037829 2.037794 3.534532 3.534161 3.534620 8 Br 2.037789 2.037817 3.534433 3.534628 3.534382 6 7 8 6 Cl 0.000000 7 Br 3.534251 0.000000 8 Br 3.534305 3.134725 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 1.302293 0.000025 0.000152 2 13 0 -1.302342 0.000040 -0.000100 3 17 0 2.594231 -1.818299 0.000015 4 17 0 2.593569 1.818826 0.000033 5 17 0 -2.593913 1.818619 0.000406 6 17 0 -2.593737 -1.818685 -0.000578 7 35 0 0.000100 0.000158 -1.567342 8 35 0 -0.000154 -0.000407 1.567383 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5943117 0.3558085 0.3379927 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1936.2636813911 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149909. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7437.98552254 A.U. after 13 cycles Convg = 0.4028D-08 -V/T = 1.9989 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 -0.174444504 -0.174494198 0.000029561 2 13 0.174454067 0.174481297 0.000010825 3 17 0.006226793 0.006228169 0.007873202 4 17 0.006214955 0.006231224 -0.007875436 5 17 -0.006220739 -0.006230526 -0.007878699 6 17 -0.006220534 -0.006218306 0.007878348 7 35 0.175619351 -0.175619473 0.000007891 8 35 -0.175629389 0.175621812 -0.000045690 ------------------------------------------------------------------- Cartesian Forces: Max 0.175629389 RMS 0.101178095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.168737695 RMS 0.058279596 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99994. Iteration 1 RMS(Cart)= 0.06635654 RMS(Int)= 0.09985594 Iteration 2 RMS(Cart)= 0.06216565 RMS(Int)= 0.03123589 Iteration 3 RMS(Cart)= 0.02888881 RMS(Int)= 0.00050707 Iteration 4 RMS(Cart)= 0.00000421 RMS(Int)= 0.00050707 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21515 -0.01152 -0.00943 0.00000 -0.00943 4.20572 R2 4.21516 -0.01152 -0.00942 0.00000 -0.00942 4.20574 R3 3.85094 0.16872 0.49397 0.00000 0.49397 4.34491 R4 3.85086 0.16874 0.49399 0.00000 0.49399 4.34485 R5 4.21514 -0.01152 -0.00943 0.00000 -0.00943 4.20571 R6 4.21517 -0.01152 -0.00941 0.00000 -0.00941 4.20576 R7 3.85087 0.16874 0.49399 0.00000 0.49399 4.34486 R8 3.85092 0.16873 0.49397 0.00000 0.49397 4.34489 A1 1.90647 0.00495 -0.00325 0.00000 -0.00476 1.90171 A2 1.94993 0.00203 -0.02198 0.00000 -0.02243 1.92750 A3 1.94988 0.00203 -0.02199 0.00000 -0.02243 1.92744 A4 1.94962 0.00204 -0.02198 0.00000 -0.02243 1.92719 A5 1.95004 0.00201 -0.02199 0.00000 -0.02244 1.92759 A6 1.75499 -0.01424 0.09734 0.00000 0.09730 1.85229 A7 1.90661 0.00494 -0.00326 0.00000 -0.00477 1.90184 A8 1.95004 0.00202 -0.02200 0.00000 -0.02245 1.92759 A9 1.94982 0.00203 -0.02199 0.00000 -0.02244 1.92738 A10 1.94971 0.00204 -0.02196 0.00000 -0.02241 1.92730 A11 1.94974 0.00203 -0.02196 0.00000 -0.02241 1.92733 A12 1.75500 -0.01425 0.09734 0.00000 0.09730 1.85230 A13 1.38659 0.01424 -0.09734 0.00000 -0.09730 1.28930 A14 1.38660 0.01424 -0.09734 0.00000 -0.09730 1.28930 D1 2.07097 -0.00470 0.01908 0.00000 0.01852 2.08948 D2 -2.07071 0.00470 -0.01907 0.00000 -0.01850 -2.08921 D3 0.00016 0.00000 -0.00001 0.00000 -0.00001 0.00014 D4 -2.07101 0.00470 -0.01908 0.00000 -0.01851 -2.08952 D5 2.07040 -0.00468 0.01912 0.00000 0.01854 2.08895 D6 -0.00016 0.00000 0.00001 0.00000 0.00001 -0.00014 D7 2.07064 -0.00469 0.01910 0.00000 0.01853 2.08916 D8 -2.07072 0.00469 -0.01909 0.00000 -0.01852 -2.08924 D9 -0.00016 0.00000 0.00001 0.00000 0.00001 -0.00014 D10 -2.07079 0.00470 -0.01908 0.00000 -0.01851 -2.08930 D11 2.07070 -0.00468 0.01909 0.00000 0.01852 2.08922 D12 0.00016 0.00000 -0.00001 0.00000 -0.00001 0.00014 Item Value Threshold Converged? Maximum Force 0.168738 0.000450 NO RMS Force 0.058280 0.000300 NO Maximum Displacement 0.361365 0.001800 NO RMS Displacement 0.139440 0.001200 NO Predicted change in Energy=-8.200140D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.877472 0.040495 0.000012 2 13 0 0.076401 1.994479 -0.000028 3 17 0 -2.791917 -0.874206 -1.811145 4 17 0 -2.791275 -0.873804 1.811707 5 17 0 0.990325 2.909154 1.811397 6 17 0 0.990707 2.908495 -1.811624 7 35 0 0.399027 -0.281975 0.000049 8 35 0 -2.200090 2.316943 -0.000385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.763272 0.000000 3 Cl 2.225573 4.442606 0.000000 4 Cl 2.225583 4.442183 3.622853 0.000000 5 Cl 4.442362 2.225567 6.460803 5.348949 0.000000 6 Cl 4.442286 2.225592 5.349492 6.460472 3.623021 7 Br 2.299225 2.299202 3.716623 3.716234 3.716708 8 Br 2.299195 2.299216 3.716523 3.716725 3.716452 6 7 8 6 Cl 0.000000 7 Br 3.716361 0.000000 8 Br 3.716410 3.675566 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 1.381613 -0.000162 0.000016 2 13 0 -1.381660 0.000115 0.000045 3 17 0 2.674969 -0.001576 -1.811173 4 17 0 2.674321 0.001453 1.811678 5 17 0 -2.674629 0.001180 1.811502 6 17 0 -2.674524 -0.000944 -1.811519 7 35 0 0.000141 1.837764 -0.001364 8 35 0 -0.000190 -1.837801 0.001104 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5094163 0.3234208 0.3087791 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1809.8080290755 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149909. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.16669117 A.U. after 13 cycles Convg = 0.8550D-08 -V/T = 1.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.070480832 -0.070501944 0.000012502 2 13 0.070484714 0.070493219 -0.000005267 3 17 0.007635781 0.007637136 0.006265179 4 17 0.007626818 0.007640840 -0.006269843 5 17 -0.007630241 -0.007638461 -0.006270463 6 17 -0.007632505 -0.007631515 0.006274113 7 35 0.036790585 -0.036785034 0.000001398 8 35 -0.036794320 0.036785759 -0.000007619 ------------------------------------------------------------------- Cartesian Forces: Max 0.070501944 RMS 0.032858694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.044260180 RMS 0.019293230 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.100 exceeds DXMaxT= 0.505 scaled by 0.917 Quartic linear search produced a step of 0.99993. Iteration 1 RMS(Cart)= 0.07165108 RMS(Int)= 0.09988620 Iteration 2 RMS(Cart)= 0.06031734 RMS(Int)= 0.03126832 Iteration 3 RMS(Cart)= 0.02813847 RMS(Int)= 0.00050181 Iteration 4 RMS(Cart)= 0.00000368 RMS(Int)= 0.00050181 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20572 -0.01137 -0.00943 0.00000 -0.00943 4.19630 R2 4.20574 -0.01137 -0.00942 0.00000 -0.00942 4.19632 R3 4.34491 0.04426 0.49393 0.00000 0.49393 4.83884 R4 4.34485 0.04426 0.49395 0.00000 0.49395 4.83880 R5 4.20571 -0.01138 -0.00943 0.00000 -0.00943 4.19628 R6 4.20576 -0.01138 -0.00941 0.00000 -0.00941 4.19635 R7 4.34486 0.04426 0.49395 0.00000 0.49395 4.83881 R8 4.34489 0.04426 0.49394 0.00000 0.49394 4.83883 A1 1.90171 0.00981 -0.00476 0.00000 -0.00623 1.89548 A2 1.92750 0.00454 -0.02243 0.00000 -0.02290 1.90460 A3 1.92744 0.00454 -0.02243 0.00000 -0.02291 1.90454 A4 1.92719 0.00455 -0.02242 0.00000 -0.02290 1.90430 A5 1.92759 0.00452 -0.02244 0.00000 -0.02292 1.90468 A6 1.85229 -0.02865 0.09729 0.00000 0.09721 1.94951 A7 1.90184 0.00981 -0.00477 0.00000 -0.00624 1.89560 A8 1.92759 0.00453 -0.02245 0.00000 -0.02292 1.90467 A9 1.92738 0.00455 -0.02244 0.00000 -0.02291 1.90447 A10 1.92730 0.00454 -0.02241 0.00000 -0.02289 1.90442 A11 1.92733 0.00454 -0.02241 0.00000 -0.02289 1.90444 A12 1.85230 -0.02865 0.09729 0.00000 0.09721 1.94951 A13 1.28930 0.02865 -0.09729 0.00000 -0.09721 1.19208 A14 1.28930 0.02865 -0.09729 0.00000 -0.09721 1.19209 D1 2.08948 -0.00910 0.01851 0.00000 0.01797 2.10745 D2 -2.08921 0.00911 -0.01850 0.00000 -0.01795 -2.10716 D3 0.00014 0.00000 -0.00001 0.00000 -0.00001 0.00013 D4 -2.08952 0.00910 -0.01851 0.00000 -0.01796 -2.10749 D5 2.08895 -0.00909 0.01854 0.00000 0.01799 2.10694 D6 -0.00014 0.00000 0.00001 0.00000 0.00001 -0.00013 D7 2.08916 -0.00910 0.01853 0.00000 0.01798 2.10714 D8 -2.08924 0.00910 -0.01852 0.00000 -0.01797 -2.10721 D9 -0.00014 0.00000 0.00001 0.00000 0.00001 -0.00013 D10 -2.08930 0.00910 -0.01851 0.00000 -0.01796 -2.10726 D11 2.08922 -0.00909 0.01852 0.00000 0.01797 2.10720 D12 0.00014 0.00000 -0.00001 0.00000 -0.00001 0.00013 Item Value Threshold Converged? Maximum Force 0.044260 0.000450 NO RMS Force 0.019293 0.000300 NO Maximum Displacement 0.375867 0.001800 NO RMS Displacement 0.136895 0.001200 NO Predicted change in Energy=-5.187048D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.916925 0.001021 0.000013 2 13 0 0.115856 2.033945 -0.000038 3 17 0 -2.833302 -0.915612 -1.803049 4 17 0 -2.832673 -0.915179 1.803631 5 17 0 1.031713 2.950529 1.803304 6 17 0 1.032101 2.949916 -1.803536 7 35 0 0.597926 -0.480858 0.000076 8 35 0 -2.398990 2.515817 -0.000418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.874888 0.000000 3 Cl 2.220585 4.544037 0.000000 4 Cl 2.220598 4.543609 3.606680 0.000000 5 Cl 4.543778 2.220577 6.549135 5.466002 0.000000 6 Cl 4.543735 2.220611 5.466594 6.548824 3.606840 7 Br 2.560602 2.560590 3.900461 3.900058 3.900540 8 Br 2.560583 2.560596 3.900361 3.900565 3.900271 6 7 8 6 Cl 0.000000 7 Br 3.900222 0.000000 8 Br 3.900265 4.238109 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 1.437421 -0.000184 0.000006 2 13 0 -1.437466 0.000143 0.000047 3 17 0 2.733498 -0.000566 -1.803098 4 17 0 2.732862 0.000315 1.803582 5 17 0 -2.733140 0.000192 1.803430 6 17 0 -2.733096 0.000158 -1.803410 7 35 0 0.000208 2.119038 -0.000321 8 35 0 -0.000251 -2.119071 0.000057 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4343056 0.3136497 0.2709613 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1707.0738117317 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149909. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.18583952 A.U. after 12 cycles Convg = 0.5873D-08 -V/T = 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.032083008 -0.032093415 0.000007206 2 13 0.032084670 0.032087475 -0.000010591 3 17 0.008639206 0.008640939 0.004812015 4 17 0.008633018 0.008644621 -0.004818469 5 17 -0.008634279 -0.008641430 -0.004817059 6 17 -0.008638448 -0.008638194 0.004823604 7 35 -0.015651100 0.015655145 -0.000002347 8 35 0.015649941 -0.015655141 0.000005641 ------------------------------------------------------------------- Cartesian Forces: Max 0.032093415 RMS 0.015529883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030464171 RMS 0.012996363 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09135 0.11574 0.14436 0.17088 0.17088 Eigenvalues --- 0.17088 0.17095 0.17594 0.19104 0.19476 Eigenvalues --- 0.21593 0.21594 0.21594 0.21594 0.26269 Eigenvalues --- 1.11210 1.28913 1.32998 RFO step: Lambda=-2.36620771D-02 EMin= 9.13491869D-02 Quartic linear search produced a step of -0.32037. Iteration 1 RMS(Cart)= 0.09723353 RMS(Int)= 0.00513536 Iteration 2 RMS(Cart)= 0.00562131 RMS(Int)= 0.00116897 Iteration 3 RMS(Cart)= 0.00000829 RMS(Int)= 0.00116895 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19630 -0.01104 0.00302 -0.05697 -0.05395 4.14235 R2 4.19632 -0.01104 0.00302 -0.05697 -0.05395 4.14237 R3 4.83884 -0.00328 -0.15824 0.01399 -0.14425 4.69459 R4 4.83880 -0.00328 -0.15825 0.01398 -0.14426 4.69454 R5 4.19628 -0.01104 0.00302 -0.05697 -0.05395 4.14233 R6 4.19635 -0.01104 0.00302 -0.05699 -0.05398 4.14237 R7 4.83881 -0.00328 -0.15825 0.01399 -0.14426 4.69455 R8 4.83883 -0.00328 -0.15824 0.01399 -0.14425 4.69457 A1 1.89548 0.01383 0.00200 0.06793 0.06825 1.96373 A2 1.90460 0.00445 0.00734 0.01347 0.01871 1.92331 A3 1.90454 0.00445 0.00734 0.01347 0.01872 1.92325 A4 1.90430 0.00446 0.00734 0.01351 0.01875 1.92305 A5 1.90468 0.00443 0.00734 0.01340 0.01865 1.92333 A6 1.94951 -0.03046 -0.03114 -0.11682 -0.14905 1.80046 A7 1.89560 0.01383 0.00200 0.06790 0.06822 1.96382 A8 1.90467 0.00444 0.00734 0.01344 0.01869 1.92336 A9 1.90447 0.00446 0.00734 0.01349 0.01873 1.92320 A10 1.90442 0.00445 0.00733 0.01348 0.01871 1.92313 A11 1.90444 0.00445 0.00733 0.01347 0.01871 1.92315 A12 1.94951 -0.03046 -0.03114 -0.11682 -0.14905 1.80046 A13 1.19208 0.03046 0.03114 0.11682 0.14905 1.34113 A14 1.19209 0.03046 0.03114 0.11682 0.14905 1.34113 D1 2.10745 -0.01095 -0.00576 -0.04891 -0.05431 2.05314 D2 -2.10716 0.01095 0.00575 0.04890 0.05430 -2.05286 D3 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00013 D4 -2.10749 0.01095 0.00576 0.04890 0.05431 -2.05318 D5 2.10694 -0.01095 -0.00576 -0.04887 -0.05428 2.05266 D6 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00013 D7 2.10714 -0.01095 -0.00576 -0.04888 -0.05429 2.05285 D8 -2.10721 0.01095 0.00576 0.04886 0.05427 -2.05294 D9 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00013 D10 -2.10726 0.01095 0.00575 0.04889 0.05430 -2.05296 D11 2.10720 -0.01095 -0.00576 -0.04886 -0.05427 2.05293 D12 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00013 Item Value Threshold Converged? Maximum Force 0.030464 0.000450 NO RMS Force 0.012996 0.000300 NO Maximum Displacement 0.230825 0.001800 NO RMS Displacement 0.095576 0.001200 NO Predicted change in Energy=-1.440601D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.992111 -0.074199 0.000028 2 13 0 0.191043 2.109146 -0.000048 3 17 0 -2.853227 -0.935586 -1.822475 4 17 0 -2.852672 -0.935083 1.823043 5 17 0 1.051706 2.970468 1.822687 6 17 0 1.052030 2.969893 -1.822928 7 35 0 0.475808 -0.358729 0.000056 8 35 0 -2.276871 2.393670 -0.000379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.087581 0.000000 3 Cl 2.192037 4.675383 0.000000 4 Cl 2.192047 4.674953 3.645518 0.000000 5 Cl 4.675137 2.192027 6.617626 5.522453 0.000000 6 Cl 4.675089 2.192048 5.523024 6.617298 3.645616 7 Br 2.484268 2.484250 3.838862 3.838521 3.838906 8 Br 2.484243 2.484261 3.838771 3.838881 3.838710 6 7 8 6 Cl 0.000000 7 Br 3.838623 0.000000 8 Br 3.838658 3.892678 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 1.543773 -0.000121 0.000018 2 13 0 -1.543807 0.000092 0.000036 3 17 0 2.761712 -0.000581 -1.822522 4 17 0 2.761074 0.000485 1.822996 5 17 0 -2.761379 0.000277 1.822808 6 17 0 -2.761312 -0.000116 -1.822808 7 35 0 0.000104 1.946329 -0.000457 8 35 0 -0.000137 -1.946349 0.000206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4755774 0.3044592 0.2818458 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1738.3188671279 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149909. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.20823973 A.U. after 12 cycles Convg = 0.9018D-08 -V/T = 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.023880262 -0.023889136 0.000006375 2 13 0.023880969 0.023883750 -0.000008127 3 17 0.004534846 0.004535569 0.000934814 4 17 0.004530590 0.004538404 -0.000938643 5 17 -0.004531484 -0.004535846 -0.000936381 6 17 -0.004532834 -0.004533031 0.000940446 7 35 -0.003192909 0.003195769 -0.000001035 8 35 0.003191085 -0.003195479 0.000002551 ------------------------------------------------------------------- Cartesian Forces: Max 0.023889136 RMS 0.010186741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019301732 RMS 0.008177589 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.24D-02 DEPred=-1.44D-02 R= 1.55D+00 SS= 1.41D+00 RLast= 4.68D-01 DXNew= 8.4853D-01 1.4053D+00 Trust test= 1.55D+00 RLast= 4.68D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06687 0.11574 0.13933 0.15294 0.17088 Eigenvalues --- 0.17088 0.17088 0.17910 0.18754 0.19920 Eigenvalues --- 0.20561 0.20561 0.20562 0.20562 0.23876 Eigenvalues --- 1.15568 1.27165 1.32998 RFO step: Lambda=-6.92408702D-03 EMin= 6.68694627D-02 Quartic linear search produced a step of 0.75791. Iteration 1 RMS(Cart)= 0.09514156 RMS(Int)= 0.00570197 Iteration 2 RMS(Cart)= 0.00444051 RMS(Int)= 0.00258819 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00258819 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00258819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14235 -0.00434 -0.04089 -0.00114 -0.04202 4.10033 R2 4.14237 -0.00434 -0.04089 -0.00114 -0.04203 4.10034 R3 4.69459 0.00474 -0.10933 0.08656 -0.02277 4.67181 R4 4.69454 0.00474 -0.10934 0.08656 -0.02278 4.67176 R5 4.14233 -0.00434 -0.04089 -0.00112 -0.04201 4.10032 R6 4.14237 -0.00434 -0.04091 -0.00113 -0.04204 4.10033 R7 4.69455 0.00474 -0.10934 0.08656 -0.02278 4.67177 R8 4.69457 0.00474 -0.10933 0.08656 -0.02277 4.67180 A1 1.96373 0.00920 0.05173 0.04179 0.09003 2.05376 A2 1.92331 0.00194 0.01418 -0.00245 0.00715 1.93046 A3 1.92325 0.00194 0.01419 -0.00244 0.00716 1.93042 A4 1.92305 0.00195 0.01421 -0.00241 0.00721 1.93026 A5 1.92333 0.00193 0.01414 -0.00247 0.00708 1.93042 A6 1.80046 -0.01930 -0.11297 -0.03909 -0.15437 1.64609 A7 1.96382 0.00920 0.05170 0.04178 0.08999 2.05380 A8 1.92336 0.00194 0.01417 -0.00246 0.00712 1.93048 A9 1.92320 0.00195 0.01420 -0.00243 0.00718 1.93038 A10 1.92313 0.00194 0.01418 -0.00242 0.00718 1.93031 A11 1.92315 0.00194 0.01418 -0.00243 0.00717 1.93032 A12 1.80046 -0.01930 -0.11297 -0.03909 -0.15437 1.64609 A13 1.34113 0.01930 0.11297 0.03909 0.15437 1.49550 A14 1.34113 0.01930 0.11297 0.03909 0.15437 1.49551 D1 2.05314 -0.00724 -0.04116 -0.02497 -0.06481 1.98833 D2 -2.05286 0.00724 0.04115 0.02496 0.06480 -1.98806 D3 0.00013 0.00000 -0.00001 -0.00001 -0.00001 0.00011 D4 -2.05318 0.00724 0.04116 0.02497 0.06481 -1.98837 D5 2.05266 -0.00723 -0.04114 -0.02492 -0.06474 1.98792 D6 -0.00013 0.00000 0.00001 0.00001 0.00001 -0.00011 D7 2.05285 -0.00723 -0.04115 -0.02496 -0.06478 1.98808 D8 -2.05294 0.00723 0.04113 0.02493 0.06475 -1.98820 D9 -0.00013 0.00000 0.00001 0.00001 0.00001 -0.00011 D10 -2.05296 0.00724 0.04115 0.02497 0.06481 -1.98815 D11 2.05293 -0.00723 -0.04113 -0.02493 -0.06474 1.98818 D12 0.00013 0.00000 -0.00001 -0.00001 -0.00001 0.00011 Item Value Threshold Converged? Maximum Force 0.019302 0.000450 NO RMS Force 0.008178 0.000300 NO Maximum Displacement 0.183516 0.001800 NO RMS Displacement 0.094636 0.001200 NO Predicted change in Energy=-9.962596D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.089169 -0.171311 0.000053 2 13 0 0.288100 2.206230 -0.000074 3 17 0 -2.883264 -0.965695 -1.856394 4 17 0 -2.882817 -0.965093 1.856956 5 17 0 1.081829 3.000514 1.856565 6 17 0 1.082089 3.000023 -1.856824 7 35 0 0.381302 -0.264209 0.000038 8 35 0 -2.182365 2.299121 -0.000338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.362158 0.000000 3 Cl 2.169799 4.854336 0.000000 4 Cl 2.169805 4.853923 3.713350 0.000000 5 Cl 4.854106 2.169794 6.725983 5.607537 0.000000 6 Cl 4.854094 2.169803 5.608114 6.725681 3.713389 7 Br 2.472217 2.472196 3.820447 3.820191 3.820451 8 Br 2.472189 2.472211 3.820370 3.820375 3.820341 6 7 8 6 Cl 0.000000 7 Br 3.820242 0.000000 8 Br 3.820270 3.625334 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 1.681071 0.000027 0.000061 2 13 0 -1.681088 0.000020 -0.000047 3 17 0 2.804229 -1.856459 -0.001562 4 17 0 2.803620 1.856889 0.001586 5 17 0 -2.803917 1.856699 0.001764 6 17 0 -2.803885 -1.856689 -0.001805 7 35 0 0.000034 0.001555 -1.812665 8 35 0 -0.000051 -0.001787 1.812668 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5049734 0.2913887 0.2853950 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1748.6660565250 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149909. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.21940052 A.U. after 13 cycles Convg = 0.8191D-08 -V/T = 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.011024893 -0.011030548 0.000004331 2 13 0.011025137 0.011027359 -0.000004787 3 17 0.000994690 0.000993910 -0.001811466 4 17 0.000991422 0.000995457 0.001810291 5 17 -0.000992965 -0.000994250 0.001811568 6 17 -0.000991844 -0.000992531 -0.001810325 7 35 0.004886749 -0.004885512 0.000000199 8 35 -0.004888296 0.004886114 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.011030548 RMS 0.005012101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006881206 RMS 0.003287572 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.12D-02 DEPred=-9.96D-03 R= 1.12D+00 SS= 1.41D+00 RLast= 3.93D-01 DXNew= 1.4270D+00 1.1798D+00 Trust test= 1.12D+00 RLast= 3.93D-01 DXMaxT set to 1.18D+00 ITU= 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08440 0.09817 0.11574 0.16348 0.17088 Eigenvalues --- 0.17088 0.17088 0.17977 0.19385 0.19385 Eigenvalues --- 0.19386 0.19386 0.19944 0.20488 0.23777 Eigenvalues --- 1.19891 1.25108 1.32998 RFO step: Lambda=-2.49462482D-03 EMin= 8.43953429D-02 Quartic linear search produced a step of 0.27698. Iteration 1 RMS(Cart)= 0.03706199 RMS(Int)= 0.00100173 Iteration 2 RMS(Cart)= 0.00080456 RMS(Int)= 0.00074990 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00074990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10033 0.00082 -0.01164 0.00587 -0.00577 4.09456 R2 4.10034 0.00082 -0.01164 0.00587 -0.00577 4.09457 R3 4.67181 0.00688 -0.00631 0.07244 0.06613 4.73795 R4 4.67176 0.00688 -0.00631 0.07244 0.06614 4.73790 R5 4.10032 0.00082 -0.01164 0.00588 -0.00576 4.09455 R6 4.10033 0.00082 -0.01164 0.00588 -0.00577 4.09457 R7 4.67177 0.00688 -0.00631 0.07244 0.06613 4.73791 R8 4.67180 0.00688 -0.00631 0.07244 0.06614 4.73794 A1 2.05376 0.00412 0.02494 0.02316 0.04742 2.10118 A2 1.93046 -0.00033 0.00198 -0.00646 -0.00577 1.92469 A3 1.93042 -0.00033 0.00198 -0.00645 -0.00576 1.92466 A4 1.93026 -0.00032 0.00200 -0.00642 -0.00572 1.92454 A5 1.93042 -0.00033 0.00196 -0.00646 -0.00579 1.92463 A6 1.64609 -0.00472 -0.04276 -0.00371 -0.04717 1.59892 A7 2.05380 0.00412 0.02492 0.02315 0.04740 2.10120 A8 1.93048 -0.00033 0.00197 -0.00646 -0.00578 1.92469 A9 1.93038 -0.00032 0.00199 -0.00645 -0.00575 1.92463 A10 1.93031 -0.00032 0.00199 -0.00643 -0.00573 1.92458 A11 1.93032 -0.00032 0.00199 -0.00643 -0.00573 1.92459 A12 1.64609 -0.00472 -0.04276 -0.00371 -0.04717 1.59892 A13 1.49550 0.00472 0.04276 0.00371 0.04717 1.54267 A14 1.49551 0.00472 0.04276 0.00371 0.04717 1.54267 D1 1.98833 -0.00254 -0.01795 -0.01034 -0.02768 1.96065 D2 -1.98806 0.00254 0.01795 0.01033 0.02768 -1.96038 D3 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D4 -1.98837 0.00254 0.01795 0.01035 0.02769 -1.96068 D5 1.98792 -0.00253 -0.01793 -0.01030 -0.02762 1.96030 D6 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00010 D7 1.98808 -0.00254 -0.01794 -0.01033 -0.02766 1.96041 D8 -1.98820 0.00253 0.01793 0.01031 0.02764 -1.96055 D9 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00010 D10 -1.98815 0.00254 0.01795 0.01034 0.02769 -1.96047 D11 1.98818 -0.00253 -0.01793 -0.01031 -0.02764 1.96054 D12 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 Item Value Threshold Converged? Maximum Force 0.006881 0.000450 NO RMS Force 0.003288 0.000300 NO Maximum Displacement 0.089129 0.001800 NO RMS Displacement 0.037344 0.001200 NO Predicted change in Energy=-1.920035D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.136301 -0.218476 0.000074 2 13 0 0.335231 2.253380 -0.000097 3 17 0 -2.897957 -0.980436 -1.879842 4 17 0 -2.897590 -0.979785 1.880411 5 17 0 1.096576 3.015212 1.879995 6 17 0 1.096812 3.014787 -1.880273 7 35 0 0.370667 -0.253563 0.000034 8 35 0 -2.171732 2.288460 -0.000318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.495503 0.000000 3 Cl 2.166746 4.944140 0.000000 4 Cl 2.166753 4.943763 3.760252 0.000000 5 Cl 4.943919 2.166745 6.786596 5.649191 0.000000 6 Cl 4.943958 2.166751 5.649779 6.786354 3.760268 7 Br 2.507214 2.507193 3.840076 3.839886 3.840064 8 Br 2.507186 2.507209 3.840013 3.839979 3.839998 6 7 8 6 Cl 0.000000 7 Br 3.839916 0.000000 8 Br 3.839943 3.595230 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 1.747748 0.000027 0.000030 2 13 0 -1.747755 0.000014 -0.000025 3 17 0 2.825023 -1.879937 -0.000201 4 17 0 2.824472 1.880315 0.000207 5 17 0 -2.824719 1.880155 0.000336 6 17 0 -2.824756 -1.880113 -0.000339 7 35 0 0.000010 0.000165 -1.797617 8 35 0 -0.000016 -0.000385 1.797613 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5031247 0.2846610 0.2821827 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1737.0539676405 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149909. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22167702 A.U. after 10 cycles Convg = 0.7180D-08 -V/T = 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.002610274 -0.002613284 0.000003242 2 13 0.002610568 0.002611662 -0.000003495 3 17 0.000255579 0.000254891 -0.001418175 4 17 0.000253569 0.000255417 0.001416953 5 17 -0.000254561 -0.000255391 0.001418033 6 17 -0.000253895 -0.000254000 -0.001417270 7 35 0.002232560 -0.002232497 0.000000254 8 35 -0.002233544 0.002233202 0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.002613284 RMS 0.001524525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002168751 RMS 0.001084002 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -2.28D-03 DEPred=-1.92D-03 R= 1.19D+00 SS= 1.41D+00 RLast= 1.93D-01 DXNew= 1.9841D+00 5.8024D-01 Trust test= 1.19D+00 RLast= 1.93D-01 DXMaxT set to 1.18D+00 ITU= 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06963 0.09959 0.11574 0.16745 0.17088 Eigenvalues --- 0.17088 0.17088 0.17722 0.18996 0.18996 Eigenvalues --- 0.18997 0.18997 0.20336 0.20709 0.24882 Eigenvalues --- 1.21412 1.24609 1.32998 RFO step: Lambda=-1.50093643D-04 EMin= 6.96293231D-02 Quartic linear search produced a step of 0.35706. Iteration 1 RMS(Cart)= 0.01253116 RMS(Int)= 0.00015833 Iteration 2 RMS(Cart)= 0.00007812 RMS(Int)= 0.00013140 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09456 0.00105 -0.00206 0.00580 0.00374 4.09830 R2 4.09457 0.00105 -0.00206 0.00580 0.00374 4.09831 R3 4.73795 0.00217 0.02361 0.00922 0.03283 4.77078 R4 4.73790 0.00217 0.02361 0.00922 0.03283 4.77073 R5 4.09455 0.00105 -0.00206 0.00580 0.00374 4.09830 R6 4.09457 0.00105 -0.00206 0.00580 0.00374 4.09831 R7 4.73791 0.00217 0.02361 0.00922 0.03283 4.77074 R8 4.73794 0.00217 0.02361 0.00922 0.03283 4.77077 A1 2.10118 0.00200 0.01693 0.00488 0.02177 2.12295 A2 1.92469 -0.00067 -0.00206 -0.00341 -0.00568 1.91901 A3 1.92466 -0.00067 -0.00206 -0.00341 -0.00567 1.91899 A4 1.92454 -0.00066 -0.00204 -0.00339 -0.00564 1.91890 A5 1.92463 -0.00067 -0.00207 -0.00340 -0.00568 1.91895 A6 1.59892 0.00010 -0.01684 0.00963 -0.00734 1.59159 A7 2.10120 0.00200 0.01692 0.00488 0.02176 2.12296 A8 1.92469 -0.00067 -0.00206 -0.00341 -0.00569 1.91900 A9 1.92463 -0.00067 -0.00205 -0.00340 -0.00567 1.91896 A10 1.92458 -0.00066 -0.00205 -0.00340 -0.00565 1.91892 A11 1.92459 -0.00066 -0.00205 -0.00340 -0.00566 1.91893 A12 1.59892 0.00010 -0.01684 0.00963 -0.00734 1.59158 A13 1.54267 -0.00010 0.01684 -0.00963 0.00734 1.55001 A14 1.54267 -0.00010 0.01684 -0.00963 0.00734 1.55001 D1 1.96065 -0.00080 -0.00988 -0.00035 -0.01009 1.95056 D2 -1.96038 0.00080 0.00988 0.00034 0.01008 -1.95030 D3 0.00010 0.00000 0.00000 0.00000 -0.00001 0.00010 D4 -1.96068 0.00080 0.00989 0.00036 0.01010 -1.95058 D5 1.96030 -0.00080 -0.00986 -0.00033 -0.01005 1.95025 D6 -0.00010 0.00000 0.00000 0.00000 0.00001 -0.00010 D7 1.96041 -0.00080 -0.00988 -0.00034 -0.01008 1.95034 D8 -1.96055 0.00080 0.00987 0.00034 0.01007 -1.95049 D9 -0.00010 0.00000 0.00000 0.00000 0.00001 -0.00010 D10 -1.96047 0.00080 0.00989 0.00035 0.01009 -1.95037 D11 1.96054 -0.00080 -0.00987 -0.00034 -0.01006 1.95048 D12 0.00010 0.00000 0.00000 0.00000 -0.00001 0.00010 Item Value Threshold Converged? Maximum Force 0.002169 0.000450 NO RMS Force 0.001084 0.000300 NO Maximum Displacement 0.025215 0.001800 NO RMS Displacement 0.012503 0.001200 NO Predicted change in Energy=-2.301041D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.149548 -0.231736 0.000089 2 13 0 0.348476 2.266634 -0.000113 3 17 0 -2.897353 -0.979862 -1.893180 4 17 0 -2.897043 -0.979191 1.893753 5 17 0 1.096007 3.014612 1.893323 6 17 0 1.096232 3.014231 -1.893616 7 35 0 0.374905 -0.257794 0.000035 8 35 0 -2.175971 2.292686 -0.000308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.532984 0.000000 3 Cl 2.168726 4.965767 0.000000 4 Cl 2.168732 4.965431 3.786933 0.000000 5 Cl 4.965555 2.168726 6.800026 5.647558 0.000000 6 Cl 4.965633 2.168731 5.648141 6.799841 3.786939 7 Br 2.524587 2.524567 3.848806 3.848665 3.848788 8 Br 2.524560 2.524582 3.848756 3.848713 3.848748 6 7 8 6 Cl 0.000000 7 Br 3.848685 0.000000 8 Br 3.848709 3.607204 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 1.766490 0.000026 0.000017 2 13 0 -1.766494 0.000013 -0.000014 3 17 0 2.824172 -1.893300 -0.000089 4 17 0 2.823681 1.893633 0.000087 5 17 0 -2.823877 1.893506 0.000180 6 17 0 -2.823970 -1.893434 -0.000169 7 35 0 0.000000 0.000028 -1.803605 8 35 0 -0.000002 -0.000240 1.803599 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4979478 0.2830748 0.2811919 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1730.7930552933 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149909. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22194739 A.U. after 10 cycles Convg = 0.2881D-08 -V/T = 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000110435 -0.000112434 0.000002423 2 13 0.000110847 0.000111474 -0.000002814 3 17 0.000250886 0.000250352 -0.000423462 4 17 0.000249361 0.000250325 0.000422272 5 17 -0.000250114 -0.000250724 0.000423214 6 17 -0.000249832 -0.000249726 -0.000422460 7 35 0.000297635 -0.000298234 0.000000226 8 35 -0.000298348 0.000298967 0.000000601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423462 RMS 0.000259917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001028292 RMS 0.000451938 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 Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.70D-04 DEPred=-2.30D-04 R= 1.17D+00 SS= 1.41D+00 RLast= 8.12D-02 DXNew= 1.9841D+00 2.4372D-01 Trust test= 1.17D+00 RLast= 8.12D-02 DXMaxT set to 1.18D+00 ITU= 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05980 0.09220 0.11574 0.16844 0.17088 Eigenvalues --- 0.17088 0.17088 0.17178 0.18920 0.18921 Eigenvalues --- 0.18921 0.18921 0.20431 0.20768 0.25225 Eigenvalues --- 1.21786 1.24602 1.32998 RFO step: Lambda=-2.80915262D-05 EMin= 5.97958507D-02 Quartic linear search produced a step of 0.16249. Iteration 1 RMS(Cart)= 0.00564334 RMS(Int)= 0.00001042 Iteration 2 RMS(Cart)= 0.00001196 RMS(Int)= 0.00000404 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09830 0.00020 0.00061 0.00062 0.00123 4.09953 R2 4.09831 0.00020 0.00061 0.00062 0.00123 4.09954 R3 4.77078 -0.00004 0.00533 -0.00085 0.00448 4.77526 R4 4.77073 -0.00004 0.00533 -0.00085 0.00448 4.77521 R5 4.09830 0.00020 0.00061 0.00062 0.00123 4.09953 R6 4.09831 0.00020 0.00061 0.00062 0.00123 4.09953 R7 4.77074 -0.00004 0.00533 -0.00085 0.00448 4.77522 R8 4.77077 -0.00004 0.00533 -0.00085 0.00448 4.77525 A1 2.12295 0.00103 0.00354 0.00381 0.00734 2.13030 A2 1.91901 -0.00047 -0.00092 -0.00188 -0.00281 1.91619 A3 1.91899 -0.00047 -0.00092 -0.00188 -0.00281 1.91618 A4 1.91890 -0.00047 -0.00092 -0.00187 -0.00279 1.91611 A5 1.91895 -0.00047 -0.00092 -0.00188 -0.00280 1.91614 A6 1.59159 0.00074 -0.00119 0.00346 0.00226 1.59385 A7 2.12296 0.00103 0.00354 0.00380 0.00734 2.13030 A8 1.91900 -0.00047 -0.00092 -0.00188 -0.00281 1.91619 A9 1.91896 -0.00047 -0.00092 -0.00188 -0.00280 1.91616 A10 1.91892 -0.00047 -0.00092 -0.00187 -0.00279 1.91613 A11 1.91893 -0.00047 -0.00092 -0.00187 -0.00280 1.91614 A12 1.59158 0.00074 -0.00119 0.00346 0.00226 1.59384 A13 1.55001 -0.00074 0.00119 -0.00346 -0.00226 1.54775 A14 1.55001 -0.00074 0.00119 -0.00346 -0.00226 1.54775 D1 1.95056 -0.00029 -0.00164 -0.00096 -0.00260 1.94796 D2 -1.95030 0.00029 0.00164 0.00095 0.00258 -1.94772 D3 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D4 -1.95058 0.00029 0.00164 0.00097 0.00260 -1.94797 D5 1.95025 -0.00029 -0.00163 -0.00094 -0.00257 1.94768 D6 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D7 1.95034 -0.00029 -0.00164 -0.00096 -0.00259 1.94775 D8 -1.95049 0.00029 0.00164 0.00095 0.00258 -1.94790 D9 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D10 -1.95037 0.00029 0.00164 0.00096 0.00260 -1.94778 D11 1.95048 -0.00029 -0.00164 -0.00095 -0.00258 1.94790 D12 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 Item Value Threshold Converged? Maximum Force 0.001028 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.009420 0.001800 NO RMS Displacement 0.005648 0.001200 NO Predicted change in Energy=-1.912054D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.149277 -0.231468 0.000099 2 13 0 0.348204 2.266365 -0.000121 3 17 0 -2.892368 -0.974893 -1.897617 4 17 0 -2.892094 -0.974220 1.898191 5 17 0 1.091045 3.009632 1.897755 6 17 0 1.091263 3.009274 -1.898058 7 35 0 0.377515 -0.260403 0.000037 8 35 0 -2.178583 2.295294 -0.000302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.532221 0.000000 3 Cl 2.169376 4.960600 0.000000 4 Cl 2.169381 4.960294 3.795808 0.000000 5 Cl 4.960394 2.169376 6.793296 5.633513 0.000000 6 Cl 4.960494 2.169380 5.634084 6.793148 3.795813 7 Br 2.526958 2.526938 3.847561 3.847449 3.847543 8 Br 2.526932 2.526953 3.847521 3.847480 3.847515 6 7 8 6 Cl 0.000000 7 Br 3.847465 0.000000 8 Br 3.847484 3.614586 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 1.766109 0.000025 0.000012 2 13 0 -1.766112 0.000013 -0.000010 3 17 0 2.817123 -1.897754 -0.000055 4 17 0 2.816677 1.898055 0.000050 5 17 0 -2.816836 1.897952 0.000122 6 17 0 -2.816961 -1.897861 -0.000108 7 35 0 -0.000004 -0.000017 -1.807295 8 35 0 0.000003 -0.000188 1.807290 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4957707 0.2835931 0.2817425 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1730.3069477590 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149909. SCF Done: E(RB3LYP) = -7438.22197591 A.U. after 7 cycles Convg = 0.4636D-08 -V/T = 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000105398 0.000103588 0.000001885 2 13 -0.000104934 -0.000104399 -0.000002358 3 17 0.000217952 0.000217554 -0.000119781 4 17 0.000216722 0.000217356 0.000118790 5 17 -0.000217330 -0.000217788 0.000119566 6 17 -0.000217183 -0.000217032 -0.000118904 7 35 -0.000107431 0.000106624 0.000000240 8 35 0.000106806 -0.000105904 0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217952 RMS 0.000147784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000652732 RMS 0.000305256 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 Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -2.85D-05 DEPred=-1.91D-05 R= 1.49D+00 SS= 1.41D+00 RLast= 1.82D-02 DXNew= 1.9841D+00 5.4584D-02 Trust test= 1.49D+00 RLast= 1.82D-02 DXMaxT set to 1.18D+00 ITU= 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05015 0.09874 0.11574 0.13243 0.16849 Eigenvalues --- 0.17088 0.17088 0.17088 0.18929 0.18929 Eigenvalues --- 0.18929 0.18929 0.20047 0.20436 0.20773 Eigenvalues --- 1.21789 1.24651 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-9.49981463D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.91493 -0.91493 Iteration 1 RMS(Cart)= 0.00815853 RMS(Int)= 0.00001458 Iteration 2 RMS(Cart)= 0.00001588 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.09953 -0.00004 0.00112 -0.00073 0.00039 4.09992 R2 4.09954 -0.00004 0.00112 -0.00073 0.00039 4.09992 R3 4.77526 -0.00032 0.00410 -0.00375 0.00035 4.77561 R4 4.77521 -0.00032 0.00410 -0.00375 0.00035 4.77556 R5 4.09953 -0.00004 0.00112 -0.00073 0.00039 4.09992 R6 4.09953 -0.00004 0.00112 -0.00073 0.00039 4.09992 R7 4.77522 -0.00032 0.00410 -0.00375 0.00035 4.77557 R8 4.77525 -0.00032 0.00410 -0.00375 0.00035 4.77560 A1 2.13030 0.00065 0.00672 0.00229 0.00901 2.13931 A2 1.91619 -0.00030 -0.00257 -0.00096 -0.00353 1.91266 A3 1.91618 -0.00030 -0.00257 -0.00096 -0.00352 1.91266 A4 1.91611 -0.00030 -0.00255 -0.00095 -0.00350 1.91261 A5 1.91614 -0.00030 -0.00257 -0.00095 -0.00352 1.91263 A6 1.59385 0.00048 0.00207 0.00115 0.00322 1.59706 A7 2.13030 0.00065 0.00672 0.00229 0.00901 2.13931 A8 1.91619 -0.00030 -0.00257 -0.00096 -0.00353 1.91266 A9 1.91616 -0.00030 -0.00257 -0.00096 -0.00352 1.91264 A10 1.91613 -0.00030 -0.00256 -0.00095 -0.00350 1.91263 A11 1.91614 -0.00030 -0.00256 -0.00095 -0.00351 1.91263 A12 1.59384 0.00048 0.00207 0.00115 0.00322 1.59706 A13 1.54775 -0.00048 -0.00207 -0.00115 -0.00322 1.54453 A14 1.54775 -0.00048 -0.00207 -0.00115 -0.00322 1.54453 D1 1.94796 -0.00018 -0.00238 -0.00074 -0.00312 1.94485 D2 -1.94772 0.00018 0.00236 0.00073 0.00309 -1.94462 D3 0.00010 0.00000 0.00000 0.00000 -0.00001 0.00009 D4 -1.94797 0.00019 0.00238 0.00074 0.00313 -1.94485 D5 1.94768 -0.00018 -0.00235 -0.00072 -0.00308 1.94461 D6 -0.00010 0.00000 0.00000 0.00000 0.00001 -0.00009 D7 1.94775 -0.00018 -0.00237 -0.00073 -0.00310 1.94465 D8 -1.94790 0.00018 0.00236 0.00073 0.00310 -1.94481 D9 -0.00010 0.00000 0.00000 0.00000 0.00001 -0.00009 D10 -1.94778 0.00018 0.00238 0.00074 0.00311 -1.94466 D11 1.94790 -0.00018 -0.00236 -0.00073 -0.00309 1.94481 D12 0.00010 0.00000 0.00000 0.00000 -0.00001 0.00009 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.015073 0.001800 NO RMS Displacement 0.008163 0.001200 NO Predicted change in Energy=-1.518645D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.147310 -0.229504 0.000113 2 13 0 0.346236 2.264401 -0.000134 3 17 0 -2.884391 -0.966941 -1.902513 4 17 0 -2.884173 -0.966270 1.903088 5 17 0 1.083104 3.001665 1.902642 6 17 0 1.083310 3.001339 -1.902961 7 35 0 0.379617 -0.262503 0.000042 8 35 0 -2.180687 2.297394 -0.000293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.526660 0.000000 3 Cl 2.169583 4.949502 0.000000 4 Cl 2.169586 4.949246 3.805601 0.000000 5 Cl 4.949308 2.169583 6.780123 5.611043 0.000000 6 Cl 4.949439 2.169586 5.611587 6.780034 3.805603 7 Br 2.527143 2.527124 3.843137 3.843072 3.843121 8 Br 2.527118 2.527139 3.843114 3.843079 3.843110 6 7 8 6 Cl 0.000000 7 Br 3.843080 0.000000 8 Br 3.843093 3.620529 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 1.763330 0.000022 0.000008 2 13 0 -1.763331 0.000014 -0.000005 3 17 0 2.805842 -1.902676 -0.000013 4 17 0 2.805473 1.902926 0.000003 5 17 0 -2.805571 1.902862 0.000044 6 17 0 -2.805744 -1.902741 -0.000028 7 35 0 -0.000007 -0.000074 -1.810266 8 35 0 0.000007 -0.000119 1.810262 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4936885 0.2846743 0.2829530 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1731.0622524326 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149909. SCF Done: E(RB3LYP) = -7438.22199468 A.U. after 7 cycles Convg = 0.5934D-08 -V/T = 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000152598 0.000150971 0.000001060 2 13 -0.000152094 -0.000151628 -0.000001562 3 17 0.000099448 0.000099253 0.000085593 4 17 0.000098719 0.000098928 -0.000086233 5 17 -0.000099093 -0.000099289 -0.000085750 6 17 -0.000099069 -0.000098915 0.000086166 7 35 -0.000241694 0.000240697 0.000000291 8 35 0.000241184 -0.000240017 0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241694 RMS 0.000134230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000295471 RMS 0.000133806 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 Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -1.88D-05 DEPred=-1.52D-05 R= 1.24D+00 SS= 1.41D+00 RLast= 1.95D-02 DXNew= 1.9841D+00 5.8541D-02 Trust test= 1.24D+00 RLast= 1.95D-02 DXMaxT set to 1.18D+00 ITU= 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05014 0.08719 0.11340 0.11574 0.16852 Eigenvalues --- 0.17088 0.17088 0.17088 0.18942 0.18942 Eigenvalues --- 0.18942 0.18942 0.19167 0.20439 0.20778 Eigenvalues --- 1.21762 1.24702 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-1.90251424D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08405 -2.05588 0.97183 Iteration 1 RMS(Cart)= 0.00374353 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.09992 -0.00014 -0.00077 -0.00008 -0.00085 4.09907 R2 4.09992 -0.00014 -0.00077 -0.00008 -0.00085 4.09907 R3 4.77561 -0.00030 -0.00398 0.00005 -0.00393 4.77168 R4 4.77556 -0.00029 -0.00397 0.00005 -0.00393 4.77163 R5 4.09992 -0.00014 -0.00077 -0.00008 -0.00085 4.09907 R6 4.09992 -0.00014 -0.00077 -0.00009 -0.00086 4.09907 R7 4.77557 -0.00029 -0.00398 0.00005 -0.00393 4.77164 R8 4.77560 -0.00030 -0.00398 0.00005 -0.00393 4.77167 A1 2.13931 0.00016 0.00263 -0.00003 0.00260 2.14191 A2 1.91266 -0.00008 -0.00110 0.00000 -0.00110 1.91156 A3 1.91266 -0.00008 -0.00109 0.00000 -0.00109 1.91156 A4 1.91261 -0.00008 -0.00108 0.00000 -0.00108 1.91153 A5 1.91263 -0.00008 -0.00109 0.00000 -0.00109 1.91154 A6 1.59706 0.00013 0.00129 0.00007 0.00136 1.59842 A7 2.13931 0.00016 0.00263 -0.00003 0.00260 2.14191 A8 1.91266 -0.00008 -0.00109 0.00000 -0.00110 1.91156 A9 1.91264 -0.00008 -0.00109 0.00000 -0.00109 1.91155 A10 1.91263 -0.00008 -0.00108 0.00000 -0.00108 1.91154 A11 1.91263 -0.00008 -0.00108 0.00000 -0.00109 1.91154 A12 1.59706 0.00013 0.00129 0.00007 0.00136 1.59842 A13 1.54453 -0.00013 -0.00129 -0.00007 -0.00136 1.54317 A14 1.54453 -0.00013 -0.00129 -0.00007 -0.00136 1.54318 D1 1.94485 -0.00005 -0.00085 0.00002 -0.00083 1.94401 D2 -1.94462 0.00004 0.00084 -0.00003 0.00081 -1.94381 D3 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D4 -1.94485 0.00005 0.00086 -0.00002 0.00084 -1.94401 D5 1.94461 -0.00004 -0.00084 0.00003 -0.00081 1.94380 D6 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D7 1.94465 -0.00004 -0.00085 0.00002 -0.00082 1.94382 D8 -1.94481 0.00004 0.00085 -0.00002 0.00082 -1.94398 D9 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D10 -1.94466 0.00005 0.00085 -0.00002 0.00083 -1.94383 D11 1.94481 -0.00004 -0.00084 0.00002 -0.00082 1.94399 D12 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000134 0.000300 YES Maximum Displacement 0.007206 0.001800 NO RMS Displacement 0.003743 0.001200 NO Predicted change in Energy=-2.724709D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.145416 -0.227611 0.000123 2 13 0 0.344342 2.262507 -0.000142 3 17 0 -2.880578 -0.963141 -1.903471 4 17 0 -2.880396 -0.962480 1.904043 5 17 0 1.079314 2.997863 1.903591 6 17 0 1.079511 2.997550 -1.903923 7 35 0 0.379409 -0.262294 0.000047 8 35 0 -2.180479 2.297186 -0.000285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.521305 0.000000 3 Cl 2.169132 4.942426 0.000000 4 Cl 2.169134 4.942206 3.807514 0.000000 5 Cl 4.942243 2.169132 6.772298 5.600324 0.000000 6 Cl 4.942389 2.169134 5.600837 6.772245 3.807514 7 Br 2.525063 2.525045 3.839542 3.839503 3.839528 8 Br 2.525040 2.525060 3.839529 3.839501 3.839525 6 7 8 6 Cl 0.000000 7 Br 3.839509 0.000000 8 Br 3.839516 3.619940 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 1.760652 0.000020 0.000007 2 13 0 -1.760653 0.000015 -0.000005 3 17 0 2.800447 -1.903650 -0.000001 4 17 0 2.800133 1.903864 -0.000009 5 17 0 -2.800191 1.903826 0.000015 6 17 0 -2.800390 -1.903689 0.000001 7 35 0 -0.000007 -0.000090 -1.809972 8 35 0 0.000007 -0.000093 1.809968 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4935241 0.2853508 0.2837292 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1732.3510568957 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149909. SCF Done: E(RB3LYP) = -7438.22199847 A.U. after 7 cycles Convg = 0.3803D-08 -V/T = 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000238 -0.000001332 0.000000529 2 13 0.000000221 0.000000716 -0.000000985 3 17 -0.000000117 -0.000000198 0.000002580 4 17 -0.000000542 -0.000000471 -0.000002959 5 17 0.000000318 0.000000256 -0.000002685 6 17 0.000000331 0.000000416 0.000002852 7 35 -0.000003321 0.000002374 0.000000331 8 35 0.000002872 -0.000001761 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003321 RMS 0.000001629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000004116 RMS 0.000002074 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 Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -3.79D-06 DEPred=-2.72D-06 R= 1.39D+00 SS= 1.41D+00 RLast= 1.00D-02 DXNew= 1.9841D+00 3.0070D-02 Trust test= 1.39D+00 RLast= 1.00D-02 DXMaxT set to 1.18D+00 ITU= 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05131 0.07365 0.11285 0.11575 0.16851 Eigenvalues --- 0.17088 0.17088 0.17088 0.17607 0.18949 Eigenvalues --- 0.18949 0.18949 0.18949 0.20437 0.20778 Eigenvalues --- 1.21729 1.24710 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.97578 0.04510 -0.04762 0.02674 Iteration 1 RMS(Cart)= 0.00006307 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.09907 0.00000 0.00000 -0.00001 -0.00001 4.09905 R2 4.09907 0.00000 0.00000 -0.00001 -0.00001 4.09906 R3 4.77168 0.00000 -0.00002 0.00000 -0.00001 4.77166 R4 4.77163 0.00000 -0.00002 0.00000 -0.00001 4.77162 R5 4.09907 0.00000 0.00000 -0.00001 -0.00001 4.09906 R6 4.09907 0.00000 0.00000 -0.00001 -0.00001 4.09906 R7 4.77164 0.00000 -0.00002 0.00000 -0.00001 4.77163 R8 4.77167 0.00000 -0.00002 0.00000 -0.00001 4.77166 A1 2.14191 0.00000 -0.00007 0.00001 -0.00006 2.14185 A2 1.91156 0.00000 0.00003 0.00000 0.00002 1.91158 A3 1.91156 0.00000 0.00003 0.00000 0.00003 1.91159 A4 1.91153 0.00000 0.00003 0.00000 0.00003 1.91156 A5 1.91154 0.00000 0.00003 0.00000 0.00003 1.91157 A6 1.59842 0.00000 -0.00003 -0.00001 -0.00004 1.59838 A7 2.14191 0.00000 -0.00007 0.00001 -0.00006 2.14185 A8 1.91156 0.00000 0.00003 0.00000 0.00003 1.91158 A9 1.91155 0.00000 0.00003 0.00000 0.00003 1.91157 A10 1.91154 0.00000 0.00003 0.00000 0.00003 1.91157 A11 1.91154 0.00000 0.00003 0.00000 0.00003 1.91157 A12 1.59842 0.00000 -0.00003 -0.00001 -0.00004 1.59838 A13 1.54317 0.00000 0.00003 0.00001 0.00004 1.54321 A14 1.54318 0.00000 0.00003 0.00001 0.00004 1.54321 D1 1.94401 0.00000 0.00002 -0.00001 0.00002 1.94403 D2 -1.94381 0.00000 -0.00002 0.00000 -0.00002 -1.94383 D3 0.00009 0.00000 0.00000 0.00000 0.00000 0.00008 D4 -1.94401 0.00000 -0.00002 0.00001 -0.00002 -1.94402 D5 1.94380 0.00000 0.00002 0.00000 0.00002 1.94382 D6 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 D7 1.94382 0.00000 0.00002 0.00000 0.00002 1.94384 D8 -1.94398 0.00000 -0.00002 0.00001 -0.00002 -1.94400 D9 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 D10 -1.94383 0.00000 -0.00002 0.00001 -0.00002 -1.94385 D11 1.94399 0.00000 0.00002 0.00000 0.00002 1.94401 D12 0.00009 0.00000 0.00000 0.00000 0.00000 0.00008 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000120 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-8.125113D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1691 -DE/DX = 0.0 ! ! R2 R(1,4) 2.1691 -DE/DX = 0.0 ! ! R3 R(1,7) 2.5251 -DE/DX = 0.0 ! ! R4 R(1,8) 2.525 -DE/DX = 0.0 ! ! R5 R(2,5) 2.1691 -DE/DX = 0.0 ! ! R6 R(2,6) 2.1691 -DE/DX = 0.0 ! ! R7 R(2,7) 2.525 -DE/DX = 0.0 ! ! R8 R(2,8) 2.5251 -DE/DX = 0.0 ! ! A1 A(3,1,4) 122.7223 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.5241 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.5244 -DE/DX = 0.0 ! ! A4 A(4,1,7) 109.5225 -DE/DX = 0.0 ! ! A5 A(4,1,8) 109.5232 -DE/DX = 0.0 ! ! A6 A(7,1,8) 91.5827 -DE/DX = 0.0 ! ! A7 A(5,2,6) 122.7223 -DE/DX = 0.0 ! ! A8 A(5,2,7) 109.5242 -DE/DX = 0.0 ! ! A9 A(5,2,8) 109.5235 -DE/DX = 0.0 ! ! A10 A(6,2,7) 109.5234 -DE/DX = 0.0 ! ! A11 A(6,2,8) 109.5231 -DE/DX = 0.0 ! ! A12 A(7,2,8) 91.5826 -DE/DX = 0.0 ! ! A13 A(1,7,2) 88.4173 -DE/DX = 0.0 ! ! A14 A(1,8,2) 88.4174 -DE/DX = 0.0 ! ! D1 D(3,1,7,2) 111.3836 -DE/DX = 0.0 ! ! D2 D(4,1,7,2) -111.3721 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) 0.0049 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) -111.3834 -DE/DX = 0.0 ! ! D5 D(4,1,8,2) 111.3715 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) -0.0049 -DE/DX = 0.0 ! ! D7 D(5,2,7,1) 111.3728 -DE/DX = 0.0 ! ! D8 D(6,2,7,1) -111.3821 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) -0.0049 -DE/DX = 0.0 ! ! D10 D(5,2,8,1) -111.3734 -DE/DX = 0.0 ! ! D11 D(6,2,8,1) 111.3823 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) 0.0049 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.145416 -0.227611 0.000123 2 13 0 0.344342 2.262507 -0.000142 3 17 0 -2.880578 -0.963141 -1.903471 4 17 0 -2.880396 -0.962480 1.904043 5 17 0 1.079314 2.997863 1.903591 6 17 0 1.079511 2.997550 -1.903923 7 35 0 0.379409 -0.262294 0.000047 8 35 0 -2.180479 2.297186 -0.000285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.521305 0.000000 3 Cl 2.169132 4.942426 0.000000 4 Cl 2.169134 4.942206 3.807514 0.000000 5 Cl 4.942243 2.169132 6.772298 5.600324 0.000000 6 Cl 4.942389 2.169134 5.600837 6.772245 3.807514 7 Br 2.525063 2.525045 3.839542 3.839503 3.839528 8 Br 2.525040 2.525060 3.839529 3.839501 3.839525 6 7 8 6 Cl 0.000000 7 Br 3.839509 0.000000 8 Br 3.839516 3.619940 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 1.760652 0.000020 0.000007 2 13 0 -1.760653 0.000015 -0.000005 3 17 0 2.800447 -1.903650 -0.000001 4 17 0 2.800133 1.903864 -0.000009 5 17 0 -2.800191 1.903826 0.000015 6 17 0 -2.800390 -1.903689 0.000001 7 35 0 -0.000007 -0.000090 -1.809972 8 35 0 0.000007 -0.000093 1.809968 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4935241 0.2853508 0.2837292 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -479.62447-479.62444-100.84554-100.84553-100.84547 Alpha occ. eigenvalues -- -100.84536 -62.17726 -62.17720 -55.79784 -55.79758 Alpha occ. eigenvalues -- -55.77986 -55.77976 -55.77929 -55.77915 -55.77760 Alpha occ. eigenvalues -- -55.77726 -9.41274 -9.41265 -9.41241 -9.41204 Alpha occ. eigenvalues -- -8.69489 -8.69486 -7.18217 -7.18216 -7.18215 Alpha occ. eigenvalues -- -7.18214 -7.17509 -7.17507 -7.17504 -7.17487 Alpha occ. eigenvalues -- -7.17478 -7.17475 -7.17474 -7.17472 -6.48234 Alpha occ. eigenvalues -- -6.48233 -6.48092 -6.48091 -6.47387 -6.47386 Alpha occ. eigenvalues -- -4.25832 -4.25791 -2.80737 -2.80717 -2.80669 Alpha occ. eigenvalues -- -2.80657 -2.80649 -2.80644 -2.57699 -2.57656 Alpha occ. eigenvalues -- -2.57637 -2.57634 -2.57107 -2.57071 -2.56996 Alpha occ. eigenvalues -- -2.56971 -2.56848 -2.56836 -0.87148 -0.85184 Alpha occ. eigenvalues -- -0.84566 -0.84420 -0.84185 -0.84182 -0.50624 Alpha occ. eigenvalues -- -0.49565 -0.43926 -0.43074 -0.42403 -0.40958 Alpha occ. eigenvalues -- -0.40846 -0.38960 -0.37242 -0.37234 -0.36155 Alpha occ. eigenvalues -- -0.35923 -0.35715 -0.35220 -0.35195 -0.34840 Alpha occ. eigenvalues -- -0.34546 -0.34340 Alpha virt. eigenvalues -- -0.10603 -0.09638 -0.06084 -0.00994 -0.00594 Alpha virt. eigenvalues -- 0.00102 0.01487 0.02731 0.12506 0.14903 Alpha virt. eigenvalues -- 0.15652 0.17117 0.18072 0.19423 0.20614 Alpha virt. eigenvalues -- 0.27212 0.49957 0.51497 0.52638 0.53807 Alpha virt. eigenvalues -- 0.55652 0.55704 0.55738 0.57568 0.62490 Alpha virt. eigenvalues -- 0.62496 0.64480 0.64839 0.64860 0.67322 Alpha virt. eigenvalues -- 0.68258 0.71429 0.74825 0.75698 0.75854 Alpha virt. eigenvalues -- 0.75983 0.79086 0.79430 0.95084 1.04880 Alpha virt. eigenvalues -- 24.26315 25.25474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.408586 -0.076863 0.248687 0.248681 -0.001992 -0.001992 2 Al -0.076863 11.408586 -0.001992 -0.001992 0.248682 0.248685 3 Cl 0.248687 -0.001992 17.148553 -0.016377 -0.000001 0.000011 4 Cl 0.248681 -0.001992 -0.016377 17.148564 0.000011 -0.000001 5 Cl -0.001992 0.248682 -0.000001 0.000011 17.148558 -0.016377 6 Cl -0.001992 0.248685 0.000011 -0.000001 -0.016377 17.148558 7 Br 0.146302 0.146303 -0.016955 -0.016957 -0.016956 -0.016957 8 Br 0.146302 0.146302 -0.016956 -0.016957 -0.016956 -0.016956 7 8 1 Al 0.146302 0.146302 2 Al 0.146303 0.146302 3 Cl -0.016955 -0.016956 4 Cl -0.016957 -0.016957 5 Cl -0.016956 -0.016956 6 Cl -0.016957 -0.016956 7 Br 35.007109 -0.039541 8 Br -0.039541 35.007111 Mulliken atomic charges: 1 1 Al 0.882290 2 Al 0.882290 3 Cl -0.344970 4 Cl -0.344972 5 Cl -0.344969 6 Cl -0.344972 7 Br -0.192348 8 Br -0.192348 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.882290 2 Al 0.882290 3 Cl -0.344970 4 Cl -0.344972 5 Cl -0.344969 6 Cl -0.344972 7 Br -0.192348 8 Br -0.192348 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4168.6074 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -130.9964 YY= -130.5093 ZZ= -111.8472 XY= -0.0002 XZ= 0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5454 YY= -6.0584 ZZ= 12.6038 XY= -0.0002 XZ= 0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0089 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0016 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0017 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3267.8939 YYYY= -1319.5813 ZZZZ= -841.2370 XXXY= 0.0015 XXXZ= 0.0020 YYYX= -0.0026 YYYZ= -0.0002 ZZZX= 0.0006 ZZZY= -0.0002 XXYY= -838.3135 XXZZ= -631.9902 YYZZ= -359.5308 XXYZ= -0.0002 YYXZ= 0.0003 ZZXY= -0.0001 N-N= 1.732351056896D+03 E-N=-2.124230122418D+04 KE= 7.443349522460D+03 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\3-21G\Al2Br2Cl4\SCAN-USER-1\25-Feb-20 13\0\\# opt b3lyp/3-21g geom=connectivity\\al2br2cl4321g\\0,1\Al,-2.14 5416373,-0.2276109575,0.000122548\Al,0.3443421963,2.2625071577,-0.0001 424455\Cl,-2.8805782617,-0.9631405097,-1.9034706818\Cl,-2.8803960163,- 0.9624798803,1.9040434591\Cl,1.0793144723,2.9978630556,1.9035912519\Cl ,1.0795108706,2.9975497166,-1.903923063\Br,0.3794085937,-0.2622944792, 0.0000473507\Br,-2.180479402,2.2971858168,-0.0002849793\\Version=EM64L -G09RevC.01\State=1-A\HF=-7438.2219985\RMSD=3.803e-09\RMSF=1.629e-06\D ipole=-0.0000025,0.0000058,-0.0001097\Quadrupole=2.2533367,2.2509277,- 4.5042645,-7.1184816,0.0010015,-0.0007987\PG=C01 [X(Al2Br2Cl4)]\\@ ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Job cpu time: 0 days 0 hours 7 minutes 9.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 14:47:40 2013.