Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72973/Gau-21207.inp -scrdir=/home/scan-user-1/run/72973/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 21208. 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.3914169.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; ---------------------- al2br2cl4opt_2ndisomer ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al -0.52459 0.47541 0. Al 1.0186 2.0186 0. Cl -1.43874 -0.43898 -1.82916 Cl 1.93259 2.93225 -1.82961 Cl 1.93223 2.93305 1.82939 Br -0.52463 2.0186 -0.00027 Br -1.49925 -0.4999 1.95216 Cl 1.01866 0.47541 0. 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(1,6) 1.5432 estimate D2E/DX2 ! ! R3 R(1,7) 2.39 estimate D2E/DX2 ! ! R4 R(1,8) 1.5432 estimate D2E/DX2 ! ! R5 R(2,4) 2.24 estimate D2E/DX2 ! ! R6 R(2,5) 2.24 estimate D2E/DX2 ! ! R7 R(2,6) 1.5432 estimate D2E/DX2 ! ! R8 R(2,8) 1.5432 estimate D2E/DX2 ! ! A1 A(3,1,6) 114.0826 estimate D2E/DX2 ! ! A2 A(3,1,7) 109.5109 estimate D2E/DX2 ! ! A3 A(3,1,8) 114.0856 estimate D2E/DX2 ! ! A4 A(6,1,7) 114.0925 estimate D2E/DX2 ! ! A5 A(6,1,8) 90.0016 estimate D2E/DX2 ! ! A6 A(7,1,8) 114.0671 estimate D2E/DX2 ! ! A7 A(4,2,5) 109.5196 estimate D2E/DX2 ! ! A8 A(4,2,6) 114.0724 estimate D2E/DX2 ! ! A9 A(4,2,8) 114.0706 estimate D2E/DX2 ! ! A10 A(5,2,6) 114.0802 estimate D2E/DX2 ! ! A11 A(5,2,8) 114.093 estimate D2E/DX2 ! ! A12 A(6,2,8) 90.0022 estimate D2E/DX2 ! ! A13 A(1,6,2) 89.9985 estimate D2E/DX2 ! ! A14 A(1,8,2) 89.9977 estimate D2E/DX2 ! ! D1 D(3,1,6,2) -116.5628 estimate D2E/DX2 ! ! D2 D(7,1,6,2) 116.5243 estimate D2E/DX2 ! ! D3 D(8,1,6,2) -0.01 estimate D2E/DX2 ! ! D4 D(3,1,8,2) 116.5601 estimate D2E/DX2 ! ! D5 D(6,1,8,2) 0.01 estimate D2E/DX2 ! ! D6 D(7,1,8,2) -116.547 estimate D2E/DX2 ! ! D7 D(4,2,6,1) 116.544 estimate D2E/DX2 ! ! D8 D(5,2,6,1) -116.5508 estimate D2E/DX2 ! ! D9 D(8,2,6,1) 0.01 estimate D2E/DX2 ! ! D10 D(4,2,8,1) -116.5456 estimate D2E/DX2 ! ! D11 D(5,2,8,1) 116.5393 estimate D2E/DX2 ! ! D12 D(6,2,8,1) -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 -0.524590 0.475410 0.000000 2 13 0 1.018596 2.018600 0.000000 3 17 0 -1.438736 -0.438976 -1.829163 4 17 0 1.932589 2.932246 -1.829609 5 17 0 1.932227 2.933048 1.829389 6 35 0 -0.524633 2.018597 -0.000270 7 35 0 -1.499246 -0.499901 1.952156 8 17 0 1.018657 0.475410 0.000000 --------------------------------------------------------------------- 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 3.926989 2.240000 4.767700 0.000000 5 Cl 3.927162 2.240000 6.009903 3.658997 0.000000 6 Br 1.543187 1.543229 3.196888 3.196744 3.196879 7 Br 2.390000 4.061193 3.782294 6.152956 4.855432 8 Cl 1.543247 1.543190 3.196985 3.196683 3.197070 6 7 8 6 Br 0.000000 7 Br 3.332367 0.000000 8 Cl 2.182469 3.331964 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 -0.699869 0.469552 -0.115772 2 13 0 1.371206 -0.218277 -0.135795 3 17 0 -1.350681 2.612857 -0.132672 4 17 0 3.173961 1.110638 -0.176502 5 17 0 2.021648 -2.361691 -0.118480 6 35 0 0.350603 0.138938 0.965260 7 35 0 -2.623324 -0.948403 -0.073064 8 17 0 0.320829 0.112590 -1.216846 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7375660 0.3864344 0.2911707 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 2081.4475303400 Hartrees. Warning! Cl atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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) = -7436.35939177 A.U. after 14 cycles Convg = 0.3862D-08 -V/T = 1.9975 ********************************************************************** 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 -- -479.68570-479.55634-100.91857-100.83568-100.83475 Alpha occ. eigenvalues -- -100.83355 -62.27660 -62.10951 -55.87392 -55.87270 Alpha occ. eigenvalues -- -55.87150 -55.84794 -55.84092 -55.71257 -55.71024 Alpha occ. eigenvalues -- -55.70999 -9.56842 -9.40167 -9.40076 -9.39948 Alpha occ. eigenvalues -- -8.84388 -8.62676 -7.32895 -7.32595 -7.31622 Alpha occ. eigenvalues -- -7.17087 -7.16995 -7.16879 -7.16433 -7.16399 Alpha occ. eigenvalues -- -7.16341 -7.16305 -7.16226 -7.16192 -6.63495 Alpha occ. eigenvalues -- -6.63239 -6.61229 -6.41720 -6.40808 -6.40767 Alpha occ. eigenvalues -- -4.40754 -4.40207 -2.96411 -2.95591 -2.95159 Alpha occ. eigenvalues -- -2.94455 -2.92839 -2.92260 -2.73347 -2.72943 Alpha occ. eigenvalues -- -2.71444 -2.71358 -2.71260 -2.50979 -2.50706 Alpha occ. eigenvalues -- -2.50658 -2.49944 -2.49944 -1.30398 -1.05982 Alpha occ. eigenvalues -- -0.84747 -0.83580 -0.83217 -0.78973 -0.71212 Alpha occ. eigenvalues -- -0.67648 -0.63996 -0.62730 -0.52734 -0.45046 Alpha occ. eigenvalues -- -0.43896 -0.40976 -0.40156 -0.36436 -0.35797 Alpha occ. eigenvalues -- -0.35442 -0.34502 -0.34307 -0.34057 -0.33420 Alpha occ. eigenvalues -- -0.31444 -0.31180 Alpha virt. eigenvalues -- -0.04786 -0.01614 -0.00814 0.00440 0.01152 Alpha virt. eigenvalues -- 0.06473 0.06553 0.08865 0.09795 0.11408 Alpha virt. eigenvalues -- 0.13074 0.16593 0.17442 0.21379 0.24998 Alpha virt. eigenvalues -- 0.36983 0.39987 0.42596 0.51762 0.53855 Alpha virt. eigenvalues -- 0.55561 0.56578 0.57693 0.58739 0.60181 Alpha virt. eigenvalues -- 0.63928 0.64994 0.65693 0.66343 0.69185 Alpha virt. eigenvalues -- 0.71815 0.73092 0.75520 0.76318 0.78765 Alpha virt. eigenvalues -- 0.80892 0.84069 0.86500 0.94029 1.01177 Alpha virt. eigenvalues -- 24.76414 25.57617 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 14.195596 -1.477153 0.352879 -0.046231 -0.035221 -0.250773 2 Al -1.477153 13.842139 -0.046773 0.370782 0.357692 -0.110188 3 Cl 0.352879 -0.046773 17.144576 0.000341 -0.000041 -0.069261 4 Cl -0.046231 0.370782 0.000341 17.129986 -0.024451 -0.070354 5 Cl -0.035221 0.357692 -0.000041 -0.024451 17.130252 -0.069258 6 Br -0.250773 -0.110188 -0.069261 -0.070354 -0.069258 35.732993 7 Br 0.453409 -0.057214 -0.023194 -0.000029 0.000264 -0.062385 8 Cl -0.164934 -0.019293 -0.057805 -0.058730 -0.057696 -0.665455 7 8 1 Al 0.453409 -0.164934 2 Al -0.057214 -0.019293 3 Cl -0.023194 -0.057805 4 Cl -0.000029 -0.058730 5 Cl 0.000264 -0.057696 6 Br -0.062385 -0.665455 7 Br 34.911212 -0.051390 8 Cl -0.051390 17.678177 Mulliken atomic charges: 1 1 Al -0.027571 2 Al 0.140009 3 Cl -0.300721 4 Cl -0.301313 5 Cl -0.301539 6 Br 0.564681 7 Br -0.170673 8 Cl 0.397127 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.027571 2 Al 0.140009 3 Cl -0.300721 4 Cl -0.301313 5 Cl -0.301539 6 Br 0.564681 7 Br -0.170673 8 Cl 0.397127 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3406.7644 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7070 Y= -0.4572 Z= 0.3650 Tot= 0.9176 Quadrupole moment (field-independent basis, Debye-Ang): XX= -134.2395 YY= -128.5737 ZZ= -108.7401 XY= 4.4856 XZ= 0.4702 YZ= 0.2748 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.3884 YY= -4.7226 ZZ= 15.1110 XY= 4.4856 XZ= 0.4702 YZ= 0.2748 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -94.9925 YYY= -29.4753 ZZZ= 24.3179 XYY= -26.6419 XXY= -13.4675 XXZ= 11.8317 XZZ= -18.6230 YZZ= -6.9588 YYZ= 10.8047 XYZ= -0.2730 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2543.1835 YYYY= -1423.2383 ZZZZ= -341.5173 XXXY= 73.8289 XXXZ= 21.3103 YYYX= 128.7966 YYYZ= 6.7794 ZZZX= 14.0834 ZZZY= 5.6780 XXYY= -672.4747 XXZZ= -447.7915 YYZZ= -282.1519 XXYZ= 3.2559 YYXZ= 5.7315 ZZXY= 22.3038 N-N= 2.081447530340D+03 E-N=-2.193976717411D+04 KE= 7.455032457101D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.794416189 -1.045961016 0.006368400 2 13 1.042532189 0.792084236 0.000137173 3 17 0.006897860 0.003380877 0.011014205 4 17 -0.003119887 -0.006710020 0.011991364 5 17 -0.003497217 -0.007077919 -0.012166943 6 35 -1.200206241 1.203323454 -0.002149537 7 35 0.006352079 0.003178410 -0.013158304 8 17 0.945457407 -0.942218021 -0.002036358 ------------------------------------------------------------------- Cartesian Forces: Max 1.203323454 RMS 0.581320744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 1.098106391 RMS 0.344344249 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 --- 0.08882 0.10827 0.15851 0.17088 0.17088 Eigenvalues --- 0.17088 0.18584 0.18656 0.18699 0.18762 Eigenvalues --- 0.19465 0.19724 0.20233 0.25000 1.16685 Eigenvalues --- 1.20890 2.55632 2.61261 RFO step: Lambda=-1.32083823D+00 EMin= 8.88201650D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.04671831 RMS(Int)= 0.00085457 Iteration 2 RMS(Cart)= 0.00117098 RMS(Int)= 0.00047656 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00047656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.01319 0.00000 -0.00393 -0.00393 4.22906 R2 2.91620 1.09811 0.00000 0.18221 0.18277 3.09897 R3 4.51645 -0.01463 0.00000 -0.00461 -0.00461 4.51183 R4 2.91631 0.88581 0.00000 0.09575 0.09518 3.01149 R5 4.23299 -0.01380 0.00000 -0.00411 -0.00411 4.22888 R6 4.23299 -0.01426 0.00000 -0.00425 -0.00425 4.22874 R7 2.91628 1.09559 0.00000 0.18175 0.18231 3.09859 R8 2.91621 0.88349 0.00000 0.09545 0.09487 3.01107 A1 1.99112 -0.02020 0.00000 -0.00560 -0.00560 1.98552 A2 1.91132 0.00003 0.00000 -0.00041 -0.00048 1.91084 A3 1.99117 -0.02774 0.00000 -0.00785 -0.00787 1.98330 A4 1.99129 -0.01741 0.00000 -0.00478 -0.00478 1.98651 A5 1.57082 0.10057 0.00000 0.02872 0.02870 1.59952 A6 1.99085 -0.02460 0.00000 -0.00692 -0.00696 1.98389 A7 1.91148 0.00057 0.00000 -0.00027 -0.00034 1.91114 A8 1.99094 -0.01933 0.00000 -0.00528 -0.00528 1.98566 A9 1.99091 -0.02715 0.00000 -0.00761 -0.00764 1.98326 A10 1.99107 -0.01897 0.00000 -0.00519 -0.00518 1.98589 A11 1.99130 -0.02665 0.00000 -0.00748 -0.00751 1.98379 A12 1.57083 0.10223 0.00000 0.02898 0.02896 1.59979 A13 1.57077 -0.17416 0.00000 -0.05847 -0.05666 1.51411 A14 1.57076 -0.02864 0.00000 0.00077 -0.00100 1.56976 D1 -2.03440 -0.01558 0.00000 -0.00457 -0.00455 -2.03896 D2 2.03373 0.01803 0.00000 0.00530 0.00529 2.03902 D3 -0.00017 -0.00085 0.00000 -0.00025 -0.00025 -0.00042 D4 2.03436 0.02234 0.00000 0.00659 0.00654 2.04090 D5 0.00017 0.00086 0.00000 0.00025 0.00026 0.00044 D6 -2.03413 -0.02440 0.00000 -0.00720 -0.00716 -2.04128 D7 2.03408 0.01724 0.00000 0.00503 0.00501 2.03909 D8 -2.03420 -0.01620 0.00000 -0.00471 -0.00470 -2.03889 D9 0.00017 0.00085 0.00000 0.00025 0.00025 0.00042 D10 -2.03410 -0.02424 0.00000 -0.00712 -0.00707 -2.04117 D11 2.03399 0.02308 0.00000 0.00676 0.00671 2.04070 D12 -0.00017 -0.00086 0.00000 -0.00025 -0.00026 -0.00044 Item Value Threshold Converged? Maximum Force 1.098106 0.000450 NO RMS Force 0.344344 0.000300 NO Maximum Displacement 0.138611 0.001800 NO RMS Displacement 0.046190 0.001200 NO Predicted change in Energy=-5.160663D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.551368 0.452693 0.000598 2 13 0 1.041522 2.045152 -0.000122 3 17 0 -1.449382 -0.476021 -1.826792 4 17 0 1.970009 2.942108 -1.828029 5 17 0 1.969464 2.944251 1.826920 6 35 0 -0.597512 2.091947 -0.000599 7 35 0 -1.510114 -0.537456 1.950175 8 17 0 1.042245 0.451760 0.000353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.252382 0.000000 3 Cl 2.237921 3.987184 0.000000 4 Cl 3.987280 2.237825 4.834857 0.000000 5 Cl 3.987218 2.237753 6.061054 3.654949 0.000000 6 Br 1.639903 1.639701 3.264218 3.264113 3.264294 7 Br 2.387560 4.121209 3.777955 6.204309 4.923915 8 Cl 1.593613 1.593392 3.226056 3.225765 3.226236 6 7 8 6 Br 0.000000 7 Br 3.398841 0.000000 8 Cl 2.319270 3.360787 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 -0.736736 0.468103 -0.121093 2 13 0 1.410347 -0.212054 -0.146472 3 17 0 -1.416373 2.599874 -0.165115 4 17 0 3.192358 1.139582 -0.219824 5 17 0 2.089599 -2.344225 -0.144552 6 35 0 0.357225 0.147534 1.057791 7 35 0 -2.639439 -0.973812 -0.088818 8 17 0 0.317978 0.110127 -1.260845 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7156325 0.3717528 0.2858122 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 2032.6939327375 Hartrees. Warning! Cl atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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) = -7436.86528467 A.U. after 13 cycles Convg = 0.5258D-08 -V/T = 1.9979 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 -0.644169607 -0.753231850 0.006703031 2 13 0.750586774 0.641858108 -0.000091133 3 17 0.006286530 0.004272713 0.010239094 4 17 -0.004058331 -0.006105510 0.011309305 5 17 -0.004372227 -0.006428619 -0.011396842 6 35 -0.862278949 0.865106130 -0.002409783 7 35 0.005868904 0.004040403 -0.012582456 8 17 0.752136906 -0.749511375 -0.001771217 ------------------------------------------------------------------- Cartesian Forces: Max 0.865106130 RMS 0.436743796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.791389996 RMS 0.258165722 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= -5.06D-01 DEPred=-5.16D-01 R= 9.80D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0131D-01 Trust test= 9.80D-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)= 0.05785041 RMS(Int)= 0.03810910 Iteration 2 RMS(Cart)= 0.03772013 RMS(Int)= 0.00257636 Iteration 3 RMS(Cart)= 0.00065231 RMS(Int)= 0.00255125 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00255125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22906 -0.01267 -0.00786 0.00000 -0.00786 4.22120 R2 3.09897 0.79139 0.36553 0.00000 0.36812 3.46709 R3 4.51183 -0.01430 -0.00922 0.00000 -0.00922 4.50261 R4 3.01149 0.70685 0.19036 0.00000 0.18756 3.19906 R5 4.22888 -0.01336 -0.00822 0.00000 -0.00822 4.22066 R6 4.22874 -0.01371 -0.00849 0.00000 -0.00849 4.22025 R7 3.09859 0.78934 0.36461 0.00000 0.36719 3.46577 R8 3.01107 0.70482 0.18974 0.00000 0.18694 3.19801 A1 1.98552 -0.01318 -0.01119 0.00000 -0.01112 1.97440 A2 1.91084 0.00011 -0.00097 0.00000 -0.00139 1.90945 A3 1.98330 -0.01801 -0.01574 0.00000 -0.01583 1.96747 A4 1.98651 -0.01048 -0.00956 0.00000 -0.00954 1.97697 A5 1.59952 0.06252 0.05740 0.00000 0.05711 1.65663 A6 1.98389 -0.01504 -0.01392 0.00000 -0.01409 1.96980 A7 1.91114 0.00059 -0.00068 0.00000 -0.00111 1.91003 A8 1.98566 -0.01233 -0.01057 0.00000 -0.01052 1.97513 A9 1.98326 -0.01740 -0.01529 0.00000 -0.01541 1.96786 A10 1.98589 -0.01192 -0.01036 0.00000 -0.01030 1.97559 A11 1.98379 -0.01686 -0.01501 0.00000 -0.01514 1.96865 A12 1.59979 0.06385 0.05792 0.00000 0.05761 1.65741 A13 1.51411 -0.08149 -0.11332 0.00000 -0.10325 1.41087 A14 1.56976 -0.04488 -0.00200 0.00000 -0.01148 1.55828 D1 -2.03896 -0.00900 -0.00911 0.00000 -0.00897 -2.04793 D2 2.03902 0.01147 0.01058 0.00000 0.01050 2.04953 D3 -0.00042 -0.00082 -0.00050 0.00000 -0.00050 -0.00093 D4 2.04090 0.01309 0.01308 0.00000 0.01274 2.05364 D5 0.00044 0.00085 0.00052 0.00000 0.00056 0.00099 D6 -2.04128 -0.01523 -0.01431 0.00000 -0.01400 -2.05529 D7 2.03909 0.01060 0.01003 0.00000 0.00991 2.04900 D8 -2.03889 -0.00969 -0.00940 0.00000 -0.00929 -2.04819 D9 0.00042 0.00082 0.00050 0.00000 0.00051 0.00093 D10 -2.04117 -0.01488 -0.01414 0.00000 -0.01381 -2.05499 D11 2.04070 0.01382 0.01342 0.00000 0.01307 2.05377 D12 -0.00044 -0.00085 -0.00052 0.00000 -0.00056 -0.00100 Item Value Threshold Converged? Maximum Force 0.791390 0.000450 NO RMS Force 0.258166 0.000300 NO Maximum Displacement 0.277562 0.001800 NO RMS Displacement 0.089282 0.001200 NO Predicted change in Energy=-5.575658D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.597895 0.409906 0.001820 2 13 0 1.084656 2.091286 -0.000373 3 17 0 -1.467966 -0.542585 -1.821758 4 17 0 2.037268 2.959324 -1.824503 5 17 0 2.036437 2.963801 1.821791 6 35 0 -0.743408 2.238826 -0.001403 7 35 0 -1.529166 -0.605127 1.945940 8 17 0 1.094938 0.399003 0.000989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.378659 0.000000 3 Cl 2.233763 4.095192 0.000000 4 Cl 4.096226 2.233475 4.954800 0.000000 5 Cl 4.095654 2.233260 6.152320 3.646297 0.000000 6 Br 1.834703 1.834008 3.402195 3.402200 3.402523 7 Br 2.382679 4.229756 3.768714 6.296110 5.046403 8 Cl 1.692868 1.692315 3.282906 3.282629 3.283281 6 7 8 6 Br 0.000000 7 Br 3.535199 0.000000 8 Cl 2.600860 3.417167 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 -0.802631 0.464588 -0.135714 2 13 0 1.480186 -0.202864 -0.171417 3 17 0 -1.528109 2.575136 -0.230396 4 17 0 3.226525 1.183057 -0.305336 5 17 0 2.204657 -2.315258 -0.191060 6 35 0 0.371877 0.167502 1.242113 7 35 0 -2.670616 -1.014398 -0.115820 8 17 0 0.311495 0.100530 -1.357183 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6710569 0.3452403 0.2765318 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 1946.5877271150 Hartrees. Warning! Cl atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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) = -7437.51069877 A.U. after 14 cycles Convg = 0.3950D-08 -V/T = 1.9985 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 -0.441638647 -0.388626625 0.007111163 2 13 0.386610519 0.439244092 -0.000430888 3 17 0.005624592 0.005676792 0.008596480 4 17 -0.005554596 -0.005461773 0.009819891 5 17 -0.005728694 -0.005699585 -0.009757162 6 35 -0.425644451 0.428192638 -0.002500753 7 35 0.005422595 0.005498737 -0.011316011 8 17 0.480908682 -0.478824276 -0.001522720 ------------------------------------------------------------------- Cartesian Forces: Max 0.480908682 RMS 0.251184593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.461214970 RMS 0.147742823 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 1.199 exceeds DXMaxT= 0.505 scaled by 0.842 Quartic linear search produced a step of 1.68300. Iteration 1 RMS(Cart)= 0.06231538 RMS(Int)= 0.10306461 Iteration 2 RMS(Cart)= 0.05437163 RMS(Int)= 0.04661482 Iteration 3 RMS(Cart)= 0.04271508 RMS(Int)= 0.00601304 Iteration 4 RMS(Cart)= 0.00055088 RMS(Int)= 0.00600581 Iteration 5 RMS(Cart)= 0.00000071 RMS(Int)= 0.00600581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22120 -0.01163 -0.01322 0.00000 -0.01322 4.20798 R2 3.46709 0.39815 0.61954 0.00000 0.62430 4.09138 R3 4.50261 -0.01369 -0.01552 0.00000 -0.01552 4.48709 R4 3.19906 0.46121 0.31567 0.00000 0.31015 3.50921 R5 4.22066 -0.01251 -0.01383 0.00000 -0.01383 4.20682 R6 4.22025 -0.01263 -0.01429 0.00000 -0.01429 4.20596 R7 3.46577 0.39637 0.61798 0.00000 0.62271 4.08848 R8 3.19801 0.45941 0.31462 0.00000 0.30908 3.50709 A1 1.97440 -0.00375 -0.01872 0.00000 -0.01842 1.95598 A2 1.90945 0.00153 -0.00234 0.00000 -0.00359 1.90586 A3 1.96747 -0.00474 -0.02664 0.00000 -0.02678 1.94069 A4 1.97697 -0.00092 -0.01606 0.00000 -0.01597 1.96100 A5 1.65663 0.01025 0.09611 0.00000 0.09483 1.75146 A6 1.96980 -0.00193 -0.02371 0.00000 -0.02409 1.94571 A7 1.91003 0.00190 -0.00187 0.00000 -0.00314 1.90689 A8 1.97513 -0.00299 -0.01771 0.00000 -0.01751 1.95763 A9 1.96786 -0.00394 -0.02593 0.00000 -0.02619 1.94166 A10 1.97559 -0.00236 -0.01733 0.00000 -0.01709 1.95850 A11 1.96865 -0.00347 -0.02549 0.00000 -0.02576 1.94289 A12 1.65741 0.01133 0.09696 0.00000 0.09566 1.75307 A13 1.41087 0.01681 -0.17376 0.00000 -0.14896 1.26190 A14 1.55828 -0.03840 -0.01932 0.00000 -0.04153 1.51675 D1 -2.04793 0.00032 -0.01510 0.00000 -0.01466 -2.06259 D2 2.04953 0.00209 0.01768 0.00000 0.01741 2.06694 D3 -0.00093 -0.00085 -0.00085 0.00000 -0.00089 -0.00182 D4 2.05364 0.00046 0.02144 0.00000 0.02037 2.07401 D5 0.00099 0.00088 0.00094 0.00000 0.00102 0.00202 D6 -2.05529 -0.00281 -0.02357 0.00000 -0.02261 -2.07790 D7 2.04900 0.00139 0.01668 0.00000 0.01632 2.06532 D8 -2.04819 -0.00044 -0.01564 0.00000 -0.01530 -2.06349 D9 0.00093 0.00085 0.00085 0.00000 0.00089 0.00182 D10 -2.05499 -0.00213 -0.02325 0.00000 -0.02221 -2.07720 D11 2.05377 0.00123 0.02199 0.00000 0.02092 2.07469 D12 -0.00100 -0.00089 -0.00094 0.00000 -0.00103 -0.00202 Item Value Threshold Converged? Maximum Force 0.461215 0.000450 NO RMS Force 0.147743 0.000300 NO Maximum Displacement 0.466947 0.001800 NO RMS Displacement 0.143345 0.001200 NO Predicted change in Energy=-2.194613D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.657962 0.346288 0.003948 2 13 0 1.148670 2.150842 -0.000778 3 17 0 -1.492079 -0.635255 -1.812451 4 17 0 2.130975 2.981636 -1.817538 5 17 0 2.129856 2.989194 1.812555 6 35 0 -0.988752 2.485924 -0.003103 7 35 0 -1.554183 -0.699830 1.937989 8 17 0 1.198338 0.295634 0.001881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.553499 0.000000 3 Cl 2.226766 4.244768 0.000000 4 Cl 4.247475 2.226154 5.119419 0.000000 5 Cl 4.245932 2.225699 6.276601 3.630102 0.000000 6 Br 2.165066 2.163530 3.642642 3.642884 3.643571 7 Br 2.374466 4.380703 3.751510 6.421648 5.215052 8 Cl 1.856993 1.855875 3.375900 3.375605 3.376615 6 7 8 6 Br 0.000000 7 Br 3.773139 0.000000 8 Cl 3.095280 3.509392 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 -0.893404 0.455847 -0.171209 2 13 0 1.574933 -0.196208 -0.221126 3 17 0 -1.672740 2.533884 -0.352545 4 17 0 3.274779 1.222297 -0.453784 5 17 0 2.351015 -2.282081 -0.244900 6 35 0 0.401121 0.219671 1.548075 7 35 0 -2.718484 -1.062830 -0.143030 8 17 0 0.296818 0.063267 -1.541491 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5964673 0.3076552 0.2643889 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 1828.2349759130 Hartrees. Warning! Cl atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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) = -7437.98823206 A.U. after 14 cycles Convg = 0.1336D-08 -V/T = 1.9990 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 -0.251098898 -0.126351426 0.006708401 2 13 0.123951707 0.249220032 -0.000637753 3 17 0.005439182 0.007807276 0.006151922 4 17 -0.007797503 -0.005300690 0.007531893 5 17 -0.007790761 -0.005433131 -0.007308887 6 35 -0.097309128 0.099667270 -0.001760230 7 35 0.005441888 0.007793437 -0.009220607 8 17 0.229163513 -0.227402768 -0.001464739 ------------------------------------------------------------------- Cartesian Forces: Max 0.251098898 RMS 0.108159648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.233191891 RMS 0.063120317 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 2.016 exceeds DXMaxT= 0.505 scaled by 0.501 Quartic linear search produced a step of 1.00110. Iteration 1 RMS(Cart)= 0.06397242 RMS(Int)= 0.10477395 Iteration 2 RMS(Cart)= 0.05027966 RMS(Int)= 0.05019208 Iteration 3 RMS(Cart)= 0.04309345 RMS(Int)= 0.00538248 Iteration 4 RMS(Cart)= 0.00045353 RMS(Int)= 0.00537737 Iteration 5 RMS(Cart)= 0.00000057 RMS(Int)= 0.00537737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20798 -0.01050 -0.01324 0.00000 -0.01324 4.19474 R2 4.09138 0.10399 0.62498 0.00000 0.62834 4.71973 R3 4.48709 -0.01300 -0.01554 0.00000 -0.01554 4.47155 R4 3.50921 0.23319 0.31049 0.00000 0.30635 3.81555 R5 4.20682 -0.01156 -0.01385 0.00000 -0.01385 4.19297 R6 4.20596 -0.01144 -0.01431 0.00000 -0.01431 4.19166 R7 4.08848 0.10185 0.62339 0.00000 0.62674 4.71521 R8 3.50709 0.23168 0.30942 0.00000 0.30528 3.81237 A1 1.95598 0.00200 -0.01844 0.00000 -0.01813 1.93785 A2 1.90586 0.00610 -0.00360 0.00000 -0.00509 1.90076 A3 1.94069 0.00545 -0.02681 0.00000 -0.02699 1.91370 A4 1.96100 0.00463 -0.01598 0.00000 -0.01594 1.94506 A5 1.75146 -0.02819 0.09493 0.00000 0.09339 1.84485 A6 1.94571 0.00813 -0.02412 0.00000 -0.02458 1.92113 A7 1.90689 0.00620 -0.00315 0.00000 -0.00467 1.90222 A8 1.95763 0.00264 -0.01753 0.00000 -0.01733 1.94030 A9 1.94166 0.00628 -0.02622 0.00000 -0.02654 1.91512 A10 1.95850 0.00345 -0.01711 0.00000 -0.01690 1.94160 A11 1.94289 0.00674 -0.02578 0.00000 -0.02611 1.91679 A12 1.75307 -0.02714 0.09577 0.00000 0.09422 1.84729 A13 1.26190 0.05799 -0.14913 0.00000 -0.12631 1.13559 A14 1.51675 -0.00266 -0.04157 0.00000 -0.06131 1.45544 D1 -2.06259 0.00770 -0.01468 0.00000 -0.01422 -2.07681 D2 2.06694 -0.00537 0.01743 0.00000 0.01714 2.08408 D3 -0.00182 -0.00084 -0.00089 0.00000 -0.00095 -0.00277 D4 2.07401 -0.00980 0.02039 0.00000 0.01912 2.09313 D5 0.00202 0.00089 0.00103 0.00000 0.00111 0.00313 D6 -2.07790 0.00762 -0.02264 0.00000 -0.02152 -2.09942 D7 2.06532 -0.00598 0.01634 0.00000 0.01596 2.08128 D8 -2.06349 0.00682 -0.01532 0.00000 -0.01495 -2.07844 D9 0.00182 0.00084 0.00089 0.00000 0.00096 0.00277 D10 -2.07720 0.00822 -0.02224 0.00000 -0.02100 -2.09820 D11 2.07469 -0.00891 0.02094 0.00000 0.01969 2.09437 D12 -0.00202 -0.00089 -0.00103 0.00000 -0.00111 -0.00313 Item Value Threshold Converged? Maximum Force 0.233192 0.000450 NO RMS Force 0.063120 0.000300 NO Maximum Displacement 0.467474 0.001800 NO RMS Displacement 0.138003 0.001200 NO Predicted change in Energy=-5.842989D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.698597 0.293878 0.006137 2 13 0 1.201283 2.191115 -0.001118 3 17 0 -1.507430 -0.707674 -1.802182 4 17 0 2.204317 2.995705 -1.809361 5 17 0 2.203062 3.005516 1.802569 6 35 0 -1.234279 2.733301 -0.005121 7 35 0 -1.570614 -0.774435 1.928999 8 17 0 1.317121 0.177028 0.002581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.684978 0.000000 3 Cl 2.219760 4.357056 0.000000 4 Cl 4.361515 2.218825 5.243295 0.000000 5 Cl 4.358873 2.218129 6.367869 3.611943 0.000000 6 Br 2.497572 2.495184 3.891574 3.892053 3.893219 7 Br 2.366243 4.494803 3.732314 6.514553 5.342718 8 Cl 2.019105 2.017419 3.466692 3.466294 3.467736 6 7 8 6 Br 0.000000 7 Br 4.019721 0.000000 8 Cl 3.611680 3.599359 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 -0.962677 0.437132 -0.226630 2 13 0 1.643519 -0.206802 -0.273538 3 17 0 -1.778380 2.476179 -0.549505 4 17 0 3.309309 1.211702 -0.642554 5 17 0 2.452521 -2.271396 -0.218203 6 35 0 0.438059 0.348877 1.839288 7 35 0 -2.759116 -1.099280 -0.120067 8 17 0 0.274553 -0.047673 -1.746830 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5257082 0.2770004 0.2555873 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 1734.1071653689 Hartrees. Warning! Cl atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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) = -7438.13171751 A.U. after 14 cycles Convg = 0.3909D-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 -0.145064726 -0.045093434 0.005888405 2 13 0.042222088 0.143410821 -0.000620172 3 17 0.005430834 0.009381281 0.004103102 4 17 -0.009397479 -0.005301875 0.005518276 5 17 -0.009323002 -0.005353269 -0.005211655 6 35 0.008450475 -0.006343452 -0.001027056 7 35 0.005501736 0.009585063 -0.007203658 8 17 0.102180075 -0.100285135 -0.001447241 ------------------------------------------------------------------- Cartesian Forces: Max 0.145064726 RMS 0.052706846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.114532531 RMS 0.031597523 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 2.017 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 1.00073. Iteration 1 RMS(Cart)= 0.06708830 RMS(Int)= 0.10588793 Iteration 2 RMS(Cart)= 0.04714813 RMS(Int)= 0.05265434 Iteration 3 RMS(Cart)= 0.04050913 RMS(Int)= 0.00482169 Iteration 4 RMS(Cart)= 0.00239253 RMS(Int)= 0.00368248 Iteration 5 RMS(Cart)= 0.00000690 RMS(Int)= 0.00368248 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00368248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19474 -0.00955 -0.01325 0.00000 -0.01325 4.18149 R2 4.71973 0.00822 0.62880 0.00000 0.63064 5.35036 R3 4.47155 -0.01221 -0.01555 0.00000 -0.01555 4.45600 R4 3.81555 0.11453 0.30657 0.00000 0.30419 4.11975 R5 4.19297 -0.01067 -0.01386 0.00000 -0.01386 4.17911 R6 4.19166 -0.01041 -0.01432 0.00000 -0.01432 4.17734 R7 4.71521 0.00584 0.62719 0.00000 0.62902 5.34423 R8 3.81237 0.11295 0.30550 0.00000 0.30313 4.11550 A1 1.93785 0.00210 -0.01814 0.00000 -0.01793 1.91992 A2 1.90076 0.01067 -0.00510 0.00000 -0.00651 1.89425 A3 1.91370 0.00863 -0.02701 0.00000 -0.02724 1.88646 A4 1.94506 0.00414 -0.01595 0.00000 -0.01604 1.92903 A5 1.84485 -0.03750 0.09346 0.00000 0.09219 1.93704 A6 1.92113 0.01120 -0.02460 0.00000 -0.02510 1.89602 A7 1.90222 0.01044 -0.00468 0.00000 -0.00611 1.89610 A8 1.94030 0.00264 -0.01734 0.00000 -0.01725 1.92305 A9 1.91512 0.00936 -0.02656 0.00000 -0.02694 1.88818 A10 1.94160 0.00339 -0.01691 0.00000 -0.01683 1.92477 A11 1.91679 0.00982 -0.02613 0.00000 -0.02650 1.89029 A12 1.84729 -0.03638 0.09429 0.00000 0.09304 1.94033 A13 1.13559 0.05189 -0.12641 0.00000 -0.11054 1.02505 A14 1.45544 0.02199 -0.06135 0.00000 -0.07470 1.38075 D1 -2.07681 0.01007 -0.01423 0.00000 -0.01388 -2.09069 D2 2.08408 -0.00790 0.01716 0.00000 0.01695 2.10103 D3 -0.00277 -0.00075 -0.00096 0.00000 -0.00104 -0.00381 D4 2.09313 -0.01357 0.01913 0.00000 0.01795 2.11108 D5 0.00313 0.00083 0.00111 0.00000 0.00118 0.00431 D6 -2.09942 0.01192 -0.02154 0.00000 -0.02052 -2.11995 D7 2.08128 -0.00845 0.01598 0.00000 0.01571 2.09699 D8 -2.07844 0.00909 -0.01496 0.00000 -0.01469 -2.09313 D9 0.00277 0.00075 0.00096 0.00000 0.00104 0.00382 D10 -2.09820 0.01206 -0.02101 0.00000 -0.01987 -2.11807 D11 2.09437 -0.01268 0.01970 0.00000 0.01857 2.11294 D12 -0.00313 -0.00083 -0.00111 0.00000 -0.00118 -0.00432 Item Value Threshold Converged? Maximum Force 0.114533 0.000450 NO RMS Force 0.031598 0.000300 NO Maximum Displacement 0.468598 0.001800 NO RMS Displacement 0.135069 0.001200 NO Predicted change in Energy=-3.710073D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.722078 0.253444 0.008346 2 13 0 1.241758 2.214345 -0.001364 3 17 0 -1.513451 -0.762523 -1.791043 4 17 0 2.259999 3.000853 -1.800053 5 17 0 2.258697 3.012284 1.791865 6 35 0 -1.480308 2.981272 -0.007347 7 35 0 -1.577886 -0.831565 1.918995 8 17 0 1.448132 0.046323 0.003105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.775225 0.000000 3 Cl 2.212750 4.433494 0.000000 4 Cl 4.439746 2.211490 5.329353 0.000000 5 Cl 4.435894 2.210553 6.427714 3.591936 0.000000 6 Br 2.831290 2.828047 4.147128 4.147779 4.149492 7 Br 2.358015 4.573373 3.711239 6.576329 5.432376 8 Cl 2.180077 2.177827 3.555865 3.555243 3.557190 6 7 8 6 Br 0.000000 7 Br 4.272943 0.000000 8 Cl 4.146058 3.687561 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 -1.012986 0.296678 -0.402046 2 13 0 1.686495 -0.326536 -0.239928 3 17 0 -1.854368 2.032588 -1.486000 4 17 0 3.327174 0.826137 -1.172776 5 17 0 2.516230 -2.209771 0.567234 6 35 0 0.487521 1.182792 1.829430 7 35 0 -2.791636 -1.086093 0.294072 8 17 0 0.239695 -0.825207 -1.789453 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4612091 0.2538954 0.2473479 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 1657.7338395337 Hartrees. Warning! Cl atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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=31149916. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.15065276 A.U. after 15 cycles Convg = 0.5958D-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 -0.081787874 -0.023512969 0.004968247 2 13 0.020450578 0.080178586 -0.000603113 3 17 0.005216506 0.010290611 0.002191220 4 17 -0.010245636 -0.005086420 0.003523752 5 17 -0.010136204 -0.005052346 -0.003140858 6 35 0.036151473 -0.034496661 -0.000526433 7 35 0.005286572 0.010726309 -0.005117567 8 17 0.035064585 -0.033047111 -0.001295248 ------------------------------------------------------------------- Cartesian Forces: Max 0.081787874 RMS 0.028521214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.049484212 RMS 0.019585137 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 --- 0.06861 0.08884 0.10749 0.13909 0.17088 Eigenvalues --- 0.17088 0.17096 0.17241 0.18790 0.19199 Eigenvalues --- 0.21321 0.21363 0.21368 0.21391 0.26103 Eigenvalues --- 1.18018 2.30062 2.62287 RFO step: Lambda=-3.32535809D-02 EMin= 6.86053340D-02 Quartic linear search produced a step of -0.24575. Iteration 1 RMS(Cart)= 0.10218888 RMS(Int)= 0.00544771 Iteration 2 RMS(Cart)= 0.00527869 RMS(Int)= 0.00160772 Iteration 3 RMS(Cart)= 0.00000493 RMS(Int)= 0.00160772 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00160772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.18149 -0.00837 0.00326 -0.04193 -0.03867 4.14282 R2 5.35036 -0.01885 -0.15498 -0.01002 -0.16509 5.18527 R3 4.45600 -0.01100 0.00382 -0.09155 -0.08773 4.36827 R4 4.11975 0.04948 -0.07475 0.02505 -0.04954 4.07021 R5 4.17911 -0.00939 0.00341 -0.04703 -0.04362 4.13549 R6 4.17734 -0.00903 0.00352 -0.04535 -0.04184 4.13550 R7 5.34423 -0.02110 -0.15458 -0.01204 -0.16676 5.17748 R8 4.11550 0.04779 -0.07449 0.02431 -0.05005 4.06545 A1 1.91992 0.00046 0.00441 -0.00544 -0.00288 1.91704 A2 1.89425 0.01432 0.00160 0.07203 0.07131 1.96556 A3 1.88646 0.00940 0.00669 0.02915 0.03196 1.91842 A4 1.92903 0.00173 0.00394 0.00193 0.00501 1.93403 A5 1.93704 -0.03640 -0.02266 -0.13266 -0.15638 1.78066 A6 1.89602 0.01183 0.00617 0.04045 0.04351 1.93954 A7 1.89610 0.01373 0.00150 0.06962 0.06887 1.96497 A8 1.92305 0.00098 0.00424 -0.00126 0.00168 1.92472 A9 1.88818 0.00996 0.00662 0.03342 0.03676 1.92494 A10 1.92477 0.00158 0.00414 0.00099 0.00380 1.92857 A11 1.89029 0.01037 0.00651 0.03494 0.03814 1.92842 A12 1.94033 -0.03529 -0.02286 -0.13224 -0.15619 1.78414 A13 1.02505 0.03945 0.02716 0.11272 0.14018 1.16523 A14 1.38075 0.03223 0.01836 0.15215 0.17236 1.55311 D1 -2.09069 0.01054 0.00341 0.04847 0.04997 -2.04072 D2 2.10103 -0.00864 -0.00416 -0.03872 -0.04139 2.05964 D3 -0.00381 -0.00061 0.00026 -0.00314 -0.00256 -0.00637 D4 2.11108 -0.01484 -0.00441 -0.06498 -0.07027 2.04081 D5 0.00431 0.00070 -0.00029 0.00368 0.00315 0.00745 D6 -2.11995 0.01379 0.00504 0.05864 0.06532 -2.05463 D7 2.09699 -0.00911 -0.00386 -0.04140 -0.04371 2.05328 D8 -2.09313 0.00958 0.00361 0.04488 0.04691 -2.04622 D9 0.00382 0.00061 -0.00026 0.00315 0.00256 0.00638 D10 -2.11807 0.01340 0.00488 0.05777 0.06385 -2.05421 D11 2.11294 -0.01394 -0.00456 -0.06194 -0.06771 2.04523 D12 -0.00432 -0.00070 0.00029 -0.00369 -0.00315 -0.00747 Item Value Threshold Converged? Maximum Force 0.049484 0.000450 NO RMS Force 0.019585 0.000300 NO Maximum Displacement 0.264315 0.001800 NO RMS Displacement 0.100653 0.001200 NO Predicted change in Energy=-1.894104D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.796379 0.153115 0.016530 2 13 0 1.337264 2.286369 -0.000521 3 17 0 -1.562343 -0.777409 -1.814739 4 17 0 2.272926 3.050883 -1.825125 5 17 0 2.277830 3.064419 1.815830 6 35 0 -1.345728 2.841402 -0.004906 7 35 0 -1.626077 -0.839470 1.932208 8 17 0 1.357369 0.135124 0.003227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.017200 0.000000 3 Cl 2.192286 4.591932 0.000000 4 Cl 4.605365 2.188407 5.418968 0.000000 5 Cl 4.600428 2.188415 6.533575 3.640983 0.000000 6 Br 2.743927 2.739804 4.051939 4.056074 4.061403 7 Br 2.311590 4.720985 3.748004 6.667430 5.522172 8 Cl 2.153864 2.151342 3.558432 3.561288 3.565606 6 7 8 6 Br 0.000000 7 Br 4.168913 0.000000 8 Cl 3.825016 3.683986 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 -1.131633 0.423402 -0.289252 2 13 0 1.813001 -0.233780 -0.316466 3 17 0 -1.905286 2.433639 -0.697327 4 17 0 3.378796 1.233138 -0.747236 5 17 0 2.594854 -2.270050 -0.139068 6 35 0 0.449437 0.471490 1.952854 7 35 0 -2.812060 -1.149492 -0.075665 8 17 0 0.274816 -0.145845 -1.817975 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4919269 0.2545259 0.2410538 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 1672.4239199044 Hartrees. Warning! Cl atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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=31149916. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.17936627 A.U. after 15 cycles Convg = 0.2701D-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 -0.074094468 -0.009089620 0.001010079 2 13 0.007365342 0.073755774 -0.000787550 3 17 0.003626203 0.006116015 0.000077752 4 17 -0.005746155 -0.003255818 0.000956387 5 17 -0.005841846 -0.003383000 -0.000670505 6 35 0.030992186 -0.028902956 -0.000437990 7 35 0.001962860 0.004347220 0.001049101 8 17 0.041735877 -0.039587615 -0.001197274 ------------------------------------------------------------------- Cartesian Forces: Max 0.074094468 RMS 0.026092756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.053412939 RMS 0.016707290 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= -2.87D-02 DEPred=-1.89D-02 R= 1.52D+00 SS= 1.41D+00 RLast= 4.61D-01 DXNew= 8.4853D-01 1.3842D+00 Trust test= 1.52D+00 RLast= 4.61D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04985 0.09322 0.10720 0.11953 0.14867 Eigenvalues --- 0.17088 0.17088 0.17350 0.18490 0.19579 Eigenvalues --- 0.20200 0.20256 0.20319 0.20430 0.23145 Eigenvalues --- 1.21381 2.11635 2.67392 RFO step: Lambda=-9.24695697D-03 EMin= 4.98474930D-02 Quartic linear search produced a step of 1.44246. Iteration 1 RMS(Cart)= 0.13349323 RMS(Int)= 0.02247340 Iteration 2 RMS(Cart)= 0.03761797 RMS(Int)= 0.00721293 Iteration 3 RMS(Cart)= 0.00075957 RMS(Int)= 0.00718836 Iteration 4 RMS(Cart)= 0.00000435 RMS(Int)= 0.00718836 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00718836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14282 -0.00393 -0.05578 0.00668 -0.04910 4.09372 R2 5.18527 -0.01629 -0.23814 0.08485 -0.15292 5.03235 R3 4.36827 -0.00170 -0.12655 0.11294 -0.01361 4.35466 R4 4.07021 0.05341 -0.07145 0.07194 0.00020 4.07042 R5 4.13549 -0.00439 -0.06292 0.00784 -0.05508 4.08041 R6 4.13550 -0.00427 -0.06035 0.00689 -0.05346 4.08205 R7 5.17748 -0.01877 -0.24054 0.08180 -0.15854 5.01894 R8 4.06545 0.05167 -0.07219 0.07084 -0.00178 4.06367 A1 1.91704 -0.00002 -0.00415 -0.00794 -0.02096 1.89608 A2 1.96556 0.00993 0.10287 0.04064 0.13300 2.09856 A3 1.91842 0.00363 0.04610 -0.01307 0.01467 1.93310 A4 1.93403 0.00180 0.00722 0.00437 0.00797 1.94201 A5 1.78066 -0.02455 -0.22557 -0.03103 -0.26142 1.51924 A6 1.93954 0.00605 0.06277 -0.00036 0.04815 1.98769 A7 1.96497 0.00952 0.09934 0.03877 0.12790 2.09287 A8 1.92472 0.00075 0.00242 -0.00076 -0.00374 1.92098 A9 1.92494 0.00453 0.05303 -0.00551 0.03286 1.95780 A10 1.92857 0.00110 0.00548 -0.00158 -0.00279 1.92578 A11 1.92842 0.00467 0.05501 -0.00767 0.03144 1.95986 A12 1.78414 -0.02350 -0.22530 -0.03003 -0.26046 1.52367 A13 1.16523 0.03214 0.20220 0.02565 0.23423 1.39946 A14 1.55311 0.01590 0.24862 0.03537 0.28757 1.84067 D1 -2.04072 0.00793 0.07207 0.03192 0.09434 -1.94638 D2 2.05964 -0.00606 -0.05970 -0.01760 -0.07127 1.98837 D3 -0.00637 -0.00045 -0.00369 -0.00216 -0.00401 -0.01038 D4 2.04081 -0.01055 -0.10137 -0.02781 -0.12836 1.91244 D5 0.00745 0.00051 0.00454 0.00259 0.00566 0.01311 D6 -2.05463 0.00926 0.09422 0.01481 0.11319 -1.94144 D7 2.05328 -0.00640 -0.06305 -0.02034 -0.07686 1.97643 D8 -2.04622 0.00715 0.06767 0.02779 0.08788 -1.95834 D9 0.00638 0.00045 0.00369 0.00217 0.00402 0.01040 D10 -2.05421 0.00906 0.09211 0.01650 0.11093 -1.94329 D11 2.04523 -0.00976 -0.09767 -0.02387 -0.12281 1.92243 D12 -0.00747 -0.00051 -0.00455 -0.00261 -0.00567 -0.01314 Item Value Threshold Converged? Maximum Force 0.053413 0.000450 NO RMS Force 0.016707 0.000300 NO Maximum Displacement 0.373544 0.001800 NO RMS Displacement 0.160615 0.001200 NO Predicted change in Energy=-2.259299D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.923218 -0.009428 0.027744 2 13 0 1.496770 2.414646 -0.006854 3 17 0 -1.616245 -0.788776 -1.870992 4 17 0 2.302317 3.122931 -1.880841 5 17 0 2.312316 3.137652 1.858164 6 35 0 -1.149239 2.643732 -0.007798 7 35 0 -1.718413 -0.889709 2.003339 8 17 0 1.210575 0.283385 -0.000257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.425445 0.000000 3 Cl 2.166303 4.840226 0.000000 4 Cl 4.884511 2.159259 5.536847 0.000000 5 Cl 4.870650 2.160127 6.690070 3.739048 0.000000 6 Br 2.663007 2.655907 3.933407 3.956155 3.963350 7 Br 2.304387 5.029616 3.876992 6.881453 5.699779 8 Cl 2.153972 2.150401 3.555290 3.576523 3.579722 6 7 8 6 Br 0.000000 7 Br 4.105342 0.000000 8 Cl 3.337666 3.737581 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 -1.316873 0.489965 -0.259272 2 13 0 2.028921 -0.242366 -0.314295 3 17 0 -1.912107 2.564589 -0.445019 4 17 0 3.485727 1.335344 -0.540013 5 17 0 2.673143 -2.303421 -0.257926 6 35 0 0.429498 0.281398 1.740300 7 35 0 -2.911791 -1.169878 -0.152689 8 17 0 0.319333 0.043371 -1.587044 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5308119 0.2527066 0.2248935 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 1680.2612332429 Hartrees. Warning! Cl atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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) = -7438.20167645 A.U. after 13 cycles Convg = 0.9142D-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 -0.054739024 0.004252192 0.004624560 2 13 -0.008180274 0.052265914 -0.000721352 3 17 0.000391733 -0.000142360 -0.002253984 4 17 0.000407639 -0.000138893 -0.002606403 5 17 0.000194134 -0.000312904 0.002678079 6 35 0.012479495 -0.010431421 0.000112430 7 35 0.001511014 0.000945280 -0.001431573 8 17 0.047935283 -0.046437807 -0.000401756 ------------------------------------------------------------------- Cartesian Forces: Max 0.054739024 RMS 0.020994787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.049601198 RMS 0.012648550 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= -2.23D-02 DEPred=-2.26D-02 R= 9.87D-01 SS= 1.41D+00 RLast= 6.74D-01 DXNew= 1.4270D+00 2.0221D+00 Trust test= 9.87D-01 RLast= 6.74D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07377 0.08929 0.09891 0.10658 0.16648 Eigenvalues --- 0.17088 0.17088 0.17314 0.17968 0.18181 Eigenvalues --- 0.18230 0.18522 0.20451 0.20815 0.23830 Eigenvalues --- 1.25555 1.91032 2.74220 RFO step: Lambda=-6.26258745D-03 EMin= 7.37652892D-02 Quartic linear search produced a step of 0.01443. Iteration 1 RMS(Cart)= 0.02596042 RMS(Int)= 0.00022687 Iteration 2 RMS(Cart)= 0.00022749 RMS(Int)= 0.00011787 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09372 0.00190 -0.00071 0.00092 0.00021 4.09393 R2 5.03235 -0.00756 -0.00221 0.11040 0.10820 5.14055 R3 4.35466 -0.00211 -0.00020 -0.03810 -0.03830 4.31636 R4 4.07042 0.04960 0.00000 0.08093 0.08093 4.15135 R5 4.08041 0.00237 -0.00079 0.00252 0.00172 4.08213 R6 4.08205 0.00228 -0.00077 0.00241 0.00164 4.08369 R7 5.01894 -0.00962 -0.00229 0.10778 0.10549 5.12443 R8 4.06367 0.04852 -0.00003 0.08002 0.07999 4.14366 A1 1.89608 -0.00051 -0.00030 -0.01171 -0.01222 1.88386 A2 2.09856 0.00200 0.00192 0.02747 0.02931 2.12787 A3 1.93310 -0.00177 0.00021 -0.01132 -0.01139 1.92171 A4 1.94201 0.00011 0.00012 -0.00522 -0.00518 1.93682 A5 1.51924 0.00120 -0.00377 -0.00535 -0.00921 1.51003 A6 1.98769 -0.00128 0.00069 -0.00509 -0.00458 1.98311 A7 2.09287 0.00250 0.00185 0.02896 0.03073 2.12359 A8 1.92098 -0.00038 -0.00005 -0.00805 -0.00821 1.91277 A9 1.95780 -0.00157 0.00047 -0.00751 -0.00723 1.95057 A10 1.92578 -0.00083 -0.00004 -0.01022 -0.01042 1.91536 A11 1.95986 -0.00187 0.00045 -0.00978 -0.00957 1.95029 A12 1.52367 0.00185 -0.00376 -0.00467 -0.00854 1.51513 A13 1.39946 0.01294 0.00338 0.00194 0.00542 1.40488 A14 1.84067 -0.01599 0.00415 0.00808 0.01233 1.85300 D1 -1.94638 0.00142 0.00136 0.01441 0.01556 -1.93081 D2 1.98837 -0.00098 -0.00103 -0.00855 -0.00947 1.97890 D3 -0.01038 -0.00009 -0.00006 -0.00026 -0.00028 -0.01066 D4 1.91244 -0.00032 -0.00185 -0.01507 -0.01680 1.89564 D5 0.01311 -0.00010 0.00008 0.00038 0.00044 0.01354 D6 -1.94144 -0.00061 0.00163 0.00919 0.01081 -1.93062 D7 1.97643 -0.00093 -0.00111 -0.01035 -0.01134 1.96509 D8 -1.95834 0.00147 0.00127 0.01359 0.01469 -1.94364 D9 0.01040 0.00009 0.00006 0.00026 0.00028 0.01068 D10 -1.94329 -0.00011 0.00160 0.01107 0.01263 -1.93065 D11 1.92243 -0.00022 -0.00177 -0.01448 -0.01617 1.90626 D12 -0.01314 0.00010 -0.00008 -0.00039 -0.00044 -0.01358 Item Value Threshold Converged? Maximum Force 0.049601 0.000450 NO RMS Force 0.012649 0.000300 NO Maximum Displacement 0.064127 0.001800 NO RMS Displacement 0.025935 0.001200 NO Predicted change in Energy=-3.263262D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.950704 -0.043363 0.034493 2 13 0 1.528575 2.440213 -0.007963 3 17 0 -1.623342 -0.797061 -1.881975 4 17 0 2.312389 3.129888 -1.899078 5 17 0 2.321612 3.146073 1.874256 6 35 0 -1.173616 2.667444 -0.006312 7 35 0 -1.723611 -0.897586 2.006833 8 17 0 1.223560 0.268825 0.002250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.509526 0.000000 3 Cl 2.166414 4.891466 0.000000 4 Cl 4.945300 2.160170 5.559783 0.000000 5 Cl 4.925980 2.160994 6.724599 3.773380 0.000000 6 Br 2.720263 2.711729 3.965244 3.993576 3.997780 7 Br 2.284121 5.077107 3.891399 6.911294 5.721240 8 Cl 2.196799 2.192729 3.576488 3.603647 3.603981 6 7 8 6 Br 0.000000 7 Br 4.130943 0.000000 8 Cl 3.391151 3.750291 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 -1.360895 0.489825 -0.266662 2 13 0 2.069761 -0.247813 -0.323802 3 17 0 -1.924059 2.573317 -0.454436 4 17 0 3.499742 1.355110 -0.552105 5 17 0 2.686586 -2.317861 -0.258082 6 35 0 0.431193 0.286626 1.769747 7 35 0 -2.918745 -1.176797 -0.154050 8 17 0 0.317086 0.037069 -1.610283 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5203578 0.2489342 0.2223368 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 1666.3752549289 Hartrees. Warning! Cl atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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=31149916. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.20619502 A.U. after 10 cycles Convg = 0.9176D-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 -0.039428515 0.012250250 -0.000277114 2 13 -0.014301197 0.038753952 -0.000718753 3 17 0.000305399 -0.000277204 -0.001641944 4 17 0.000485584 -0.000141954 -0.001680264 5 17 0.000315253 -0.000264882 0.001807516 6 35 0.016831063 -0.014664331 0.000194565 7 35 -0.000395530 -0.001171084 0.002601625 8 17 0.036187943 -0.034484748 -0.000285630 ------------------------------------------------------------------- Cartesian Forces: Max 0.039428515 RMS 0.016363772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.036604337 RMS 0.009822251 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 8 9 DE= -4.52D-03 DEPred=-3.26D-03 R= 1.38D+00 SS= 1.41D+00 RLast= 2.04D-01 DXNew= 2.4000D+00 6.1144D-01 Trust test= 1.38D+00 RLast= 2.04D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07288 0.08440 0.10218 0.10655 0.16766 Eigenvalues --- 0.17087 0.17088 0.17132 0.17863 0.18079 Eigenvalues --- 0.18142 0.18239 0.20565 0.20901 0.23895 Eigenvalues --- 1.14624 1.26558 2.74856 RFO step: Lambda=-2.37308232D-03 EMin= 7.28797063D-02 Quartic linear search produced a step of 0.98972. Iteration 1 RMS(Cart)= 0.03091542 RMS(Int)= 0.00049529 Iteration 2 RMS(Cart)= 0.00042847 RMS(Int)= 0.00020074 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00020074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09393 0.00145 0.00021 0.00455 0.00476 4.09869 R2 5.14055 -0.01210 0.10709 -0.02831 0.07877 5.21933 R3 4.31636 0.00282 -0.03790 0.05734 0.01944 4.33580 R4 4.15135 0.03660 0.08010 0.01698 0.09710 4.24845 R5 4.08213 0.00160 0.00170 0.00413 0.00583 4.08796 R6 4.08369 0.00160 0.00162 0.00468 0.00630 4.08998 R7 5.12443 -0.01430 0.10440 -0.03134 0.07304 5.19747 R8 4.14366 0.03534 0.07917 0.01607 0.09525 4.23891 A1 1.88386 -0.00026 -0.01209 -0.00470 -0.01720 1.86666 A2 2.12787 0.00114 0.02901 0.01621 0.04524 2.17311 A3 1.92171 -0.00153 -0.01127 -0.00991 -0.02154 1.90017 A4 1.93682 0.00026 -0.00513 0.00235 -0.00296 1.93386 A5 1.51003 0.00168 -0.00912 -0.00760 -0.01685 1.49318 A6 1.98311 -0.00108 -0.00453 -0.00399 -0.00863 1.97448 A7 2.12359 0.00143 0.03041 0.01725 0.04769 2.17129 A8 1.91277 -0.00009 -0.00813 -0.00022 -0.00854 1.90424 A9 1.95057 -0.00136 -0.00715 -0.00585 -0.01315 1.93742 A10 1.91536 -0.00049 -0.01031 -0.00329 -0.01397 1.90139 A11 1.95029 -0.00161 -0.00948 -0.00873 -0.01852 1.93177 A12 1.51513 0.00239 -0.00845 -0.00678 -0.01543 1.49970 A13 1.40488 0.01005 0.00537 0.01573 0.02119 1.42607 A14 1.85300 -0.01413 0.01220 -0.00134 0.01109 1.86409 D1 -1.93081 0.00101 0.01540 0.01323 0.02828 -1.90254 D2 1.97890 -0.00055 -0.00937 -0.00693 -0.01619 1.96271 D3 -0.01066 -0.00007 -0.00028 0.00010 -0.00014 -0.01081 D4 1.89564 0.00016 -0.01663 -0.00855 -0.02478 1.87087 D5 0.01354 -0.00009 0.00043 -0.00023 0.00015 0.01370 D6 -1.93062 -0.00101 0.01070 0.00101 0.01154 -1.91908 D7 1.96509 -0.00051 -0.01122 -0.00879 -0.01986 1.94523 D8 -1.94364 0.00096 0.01454 0.01196 0.02620 -1.91744 D9 0.01068 0.00008 0.00028 -0.00010 0.00014 0.01083 D10 -1.93065 -0.00067 0.01250 0.00370 0.01601 -1.91465 D11 1.90626 0.00039 -0.01600 -0.00682 -0.02247 1.88379 D12 -0.01358 0.00009 -0.00044 0.00023 -0.00017 -0.01375 Item Value Threshold Converged? Maximum Force 0.036604 0.000450 NO RMS Force 0.009822 0.000300 NO Maximum Displacement 0.065660 0.001800 NO RMS Displacement 0.030817 0.001200 NO Predicted change in Energy=-2.396112D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.984837 -0.076721 0.040096 2 13 0 1.562308 2.474958 -0.013228 3 17 0 -1.620739 -0.789552 -1.907153 4 17 0 2.317017 3.134947 -1.930129 5 17 0 2.320808 3.150281 1.898034 6 35 0 -1.180570 2.677873 -0.007391 7 35 0 -1.737485 -0.912748 2.039816 8 17 0 1.238361 0.255395 0.002457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.605809 0.000000 3 Cl 2.168935 4.937182 0.000000 4 Cl 5.009874 2.163257 5.559509 0.000000 5 Cl 4.979233 2.164326 6.748150 3.828196 0.000000 6 Br 2.761948 2.750380 3.978176 4.017332 4.014158 7 Br 2.294406 5.155597 3.950616 6.970171 5.744393 8 Cl 2.248182 2.243134 3.593463 3.631833 3.625641 6 7 8 6 Br 0.000000 7 Br 4.170584 0.000000 8 Cl 3.423409 3.790916 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 -1.401682 0.510199 -0.265637 2 13 0 2.118649 -0.267919 -0.326148 3 17 0 -1.886670 2.616138 -0.450261 4 17 0 3.527578 1.357799 -0.553395 5 17 0 2.666623 -2.360620 -0.258098 6 35 0 0.439278 0.284197 1.780859 7 35 0 -2.953428 -1.176306 -0.155697 8 17 0 0.320391 0.038108 -1.631623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5092644 0.2454409 0.2185844 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 1650.9234968914 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=31149930. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.20964076 A.U. after 10 cycles Convg = 0.8889D-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 -0.025870665 0.016592214 0.000693845 2 13 -0.019125142 0.024771207 -0.000507171 3 17 -0.000040401 -0.000592476 -0.000030223 4 17 0.000552386 -0.000067379 0.000094270 5 17 0.000449260 -0.000120903 0.000027619 6 35 0.018442280 -0.016442930 0.000364233 7 35 0.000302871 -0.000381584 -0.000689711 8 17 0.025289413 -0.023758149 0.000047138 ------------------------------------------------------------------- Cartesian Forces: Max 0.025870665 RMS 0.012484898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023671655 RMS 0.007352257 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -3.45D-03 DEPred=-2.40D-03 R= 1.44D+00 SS= 1.41D+00 RLast= 2.03D-01 DXNew= 2.4000D+00 6.0900D-01 Trust test= 1.44D+00 RLast= 2.03D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07767 0.08288 0.10305 0.10661 0.16906 Eigenvalues --- 0.17086 0.17089 0.17118 0.17700 0.17901 Eigenvalues --- 0.17971 0.18066 0.20739 0.21047 0.24408 Eigenvalues --- 0.75960 1.26792 2.75519 RFO step: Lambda=-2.20796118D-03 EMin= 7.76731923D-02 Quartic linear search produced a step of 0.56620. Iteration 1 RMS(Cart)= 0.01881125 RMS(Int)= 0.00023879 Iteration 2 RMS(Cart)= 0.00031454 RMS(Int)= 0.00010835 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09869 0.00023 0.00270 0.00111 0.00381 4.10250 R2 5.21933 -0.01491 0.04460 -0.03571 0.00887 5.22819 R3 4.33580 -0.00056 0.01100 -0.03549 -0.02448 4.31132 R4 4.24845 0.02367 0.05498 0.01258 0.06760 4.31605 R5 4.08796 0.00009 0.00330 0.00049 0.00379 4.09176 R6 4.08998 0.00014 0.00357 0.00088 0.00444 4.09443 R7 5.19747 -0.01695 0.04136 -0.03857 0.00275 5.20021 R8 4.23891 0.02254 0.05393 0.01181 0.06577 4.30468 A1 1.86666 0.00033 -0.00974 -0.00019 -0.01017 1.85649 A2 2.17311 -0.00077 0.02562 0.00280 0.02839 2.20150 A3 1.90017 -0.00064 -0.01220 -0.00635 -0.01873 1.88144 A4 1.93386 0.00021 -0.00167 0.00265 0.00088 1.93475 A5 1.49318 0.00337 -0.00954 0.01075 0.00117 1.49435 A6 1.97448 -0.00097 -0.00489 -0.00644 -0.01138 1.96310 A7 2.17129 -0.00051 0.02700 0.00500 0.03199 2.20328 A8 1.90424 0.00024 -0.00483 0.00171 -0.00322 1.90102 A9 1.93742 -0.00092 -0.00745 -0.00579 -0.01330 1.92412 A10 1.90139 -0.00014 -0.00791 -0.00158 -0.00970 1.89169 A11 1.93177 -0.00108 -0.01049 -0.00841 -0.01906 1.91271 A12 1.49970 0.00402 -0.00874 0.01159 0.00276 1.50246 A13 1.42607 0.00606 0.01200 0.00181 0.01371 1.43978 A14 1.86409 -0.01346 0.00628 -0.02413 -0.01763 1.84646 D1 -1.90254 -0.00032 0.01601 0.00416 0.02001 -1.88252 D2 1.96271 0.00026 -0.00916 -0.00191 -0.01105 1.95166 D3 -0.01081 0.00001 -0.00008 0.00070 0.00065 -0.01016 D4 1.87087 0.00128 -0.01403 0.00214 -0.01168 1.85919 D5 0.01370 -0.00018 0.00009 -0.00113 -0.00105 0.01265 D6 -1.91908 -0.00177 0.00653 -0.00810 -0.00163 -1.92071 D7 1.94523 0.00041 -0.01124 -0.00276 -0.01396 1.93128 D8 -1.91744 -0.00022 0.01484 0.00434 0.01904 -1.89840 D9 0.01083 -0.00001 0.00008 -0.00070 -0.00065 0.01018 D10 -1.91465 -0.00156 0.00906 -0.00481 0.00418 -1.91047 D11 1.88379 0.00147 -0.01272 0.00332 -0.00922 1.87457 D12 -0.01375 0.00017 -0.00009 0.00112 0.00104 -0.01271 Item Value Threshold Converged? Maximum Force 0.023672 0.000450 NO RMS Force 0.007352 0.000300 NO Maximum Displacement 0.038990 0.001800 NO RMS Displacement 0.018810 0.001200 NO Predicted change in Energy=-1.550398D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.002404 -0.082921 0.047415 2 13 0 1.567725 2.491567 -0.016799 3 17 0 -1.611908 -0.772551 -1.918786 4 17 0 2.306619 3.127337 -1.950241 5 17 0 2.304777 3.143343 1.913598 6 35 0 -1.177788 2.677646 -0.005570 7 35 0 -1.731125 -0.904749 2.047061 8 17 0 1.258967 0.234762 0.005825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.638362 0.000000 3 Cl 2.170951 4.937822 0.000000 4 Cl 5.024542 2.165264 5.528559 0.000000 5 Cl 4.982857 2.166677 6.735117 3.863872 0.000000 6 Br 2.766640 2.751834 3.968969 4.015602 4.003540 7 Br 2.281451 5.164968 3.969840 6.967031 5.717811 8 Cl 2.283956 2.277940 3.600101 3.645649 3.632239 6 7 8 6 Br 0.000000 7 Br 4.165697 0.000000 8 Cl 3.450446 3.795495 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 -1.417803 0.516926 -0.255024 2 13 0 2.132343 -0.276824 -0.319082 3 17 0 -1.853154 2.635838 -0.438625 4 17 0 3.526049 1.364241 -0.548984 5 17 0 2.633743 -2.383737 -0.255802 6 35 0 0.441014 0.276319 1.779972 7 35 0 -2.952511 -1.168301 -0.156544 8 17 0 0.317679 0.036483 -1.659919 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5048212 0.2461864 0.2187620 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 1648.3505959012 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=31149930. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.21219455 A.U. after 10 cycles Convg = 0.8750D-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 -0.016293176 0.019320586 -0.003151987 2 13 -0.020543210 0.016477319 -0.000301448 3 17 -0.000373781 -0.000682240 0.000905726 4 17 0.000597345 0.000193701 0.001129427 5 17 0.000584766 0.000211018 -0.001016681 6 35 0.018652839 -0.016682342 0.000375127 7 35 -0.001201479 -0.001764713 0.001936938 8 17 0.018576696 -0.017073329 0.000122898 ------------------------------------------------------------------- Cartesian Forces: Max 0.020543210 RMS 0.010444508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017576771 RMS 0.006099918 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 DE= -2.55D-03 DEPred=-1.55D-03 R= 1.65D+00 SS= 1.41D+00 RLast= 1.21D-01 DXNew= 2.4000D+00 3.6151D-01 Trust test= 1.65D+00 RLast= 1.21D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07576 0.08700 0.10653 0.11126 0.16433 Eigenvalues --- 0.17087 0.17088 0.17133 0.17704 0.17918 Eigenvalues --- 0.18027 0.18045 0.20775 0.21092 0.24583 Eigenvalues --- 0.38439 1.27035 2.75535 RFO step: Lambda=-2.97324419D-03 EMin= 7.57625325D-02 Quartic linear search produced a step of 1.66757. Iteration 1 RMS(Cart)= 0.04156367 RMS(Int)= 0.00087278 Iteration 2 RMS(Cart)= 0.00156869 RMS(Int)= 0.00023006 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00023006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10250 -0.00050 0.00635 -0.00185 0.00451 4.10701 R2 5.22819 -0.01554 0.01478 -0.06153 -0.04689 5.18130 R3 4.31132 0.00272 -0.04083 0.04556 0.00473 4.31605 R4 4.31605 0.01641 0.11273 0.01071 0.12364 4.43969 R5 4.09176 -0.00074 0.00632 -0.00255 0.00377 4.09553 R6 4.09443 -0.00065 0.00741 -0.00161 0.00580 4.10023 R7 5.20021 -0.01758 0.00458 -0.06569 -0.06128 5.13893 R8 4.30468 0.01529 0.10968 0.00961 0.11947 4.42415 A1 1.85649 0.00058 -0.01696 -0.00099 -0.01821 1.83828 A2 2.20150 -0.00198 0.04734 0.00040 0.04744 2.24894 A3 1.88144 0.00018 -0.03123 -0.00431 -0.03570 1.84574 A4 1.93475 0.00024 0.00147 0.00356 0.00504 1.93978 A5 1.49435 0.00328 0.00195 0.00698 0.00902 1.50337 A6 1.96310 -0.00035 -0.01898 -0.00307 -0.02221 1.94089 A7 2.20328 -0.00193 0.05335 0.00183 0.05493 2.25821 A8 1.90102 0.00043 -0.00537 0.00258 -0.00281 1.89821 A9 1.92412 -0.00025 -0.02217 -0.00320 -0.02541 1.89871 A10 1.89169 0.00022 -0.01617 -0.00100 -0.01728 1.87442 A11 1.91271 -0.00026 -0.03179 -0.00590 -0.03789 1.87481 A12 1.50246 0.00393 0.00461 0.00815 0.01277 1.51524 A13 1.43978 0.00435 0.02286 0.00933 0.03135 1.47113 A14 1.84646 -0.01156 -0.02939 -0.02443 -0.05309 1.79338 D1 -1.88252 -0.00110 0.03338 0.00340 0.03683 -1.84570 D2 1.95166 0.00092 -0.01842 0.00050 -0.01795 1.93371 D3 -0.01016 0.00003 0.00108 0.00087 0.00205 -0.00811 D4 1.85919 0.00148 -0.01947 -0.00026 -0.01969 1.83950 D5 0.01265 -0.00016 -0.00175 -0.00135 -0.00303 0.00962 D6 -1.92071 -0.00174 -0.00272 -0.00787 -0.01039 -1.93111 D7 1.93128 0.00106 -0.02327 -0.00135 -0.02474 1.90653 D8 -1.89840 -0.00105 0.03175 0.00272 0.03444 -1.86396 D9 0.01018 -0.00003 -0.00108 -0.00087 -0.00204 0.00814 D10 -1.91047 -0.00173 0.00697 -0.00423 0.00288 -1.90759 D11 1.87457 0.00176 -0.01537 0.00288 -0.01256 1.86201 D12 -0.01271 0.00015 0.00174 0.00134 0.00302 -0.00969 Item Value Threshold Converged? Maximum Force 0.017577 0.000450 NO RMS Force 0.006100 0.000300 NO Maximum Displacement 0.094365 0.001800 NO RMS Displacement 0.041877 0.001200 NO Predicted change in Energy=-2.844959D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.026111 -0.076498 0.057329 2 13 0 1.562012 2.516489 -0.026287 3 17 0 -1.586688 -0.722615 -1.940589 4 17 0 2.275774 3.109907 -1.984706 5 17 0 2.260177 3.124541 1.936017 6 35 0 -1.153424 2.661679 -0.004146 7 35 0 -1.724570 -0.888539 2.074554 8 17 0 1.307693 0.189470 0.010332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.664553 0.000000 3 Cl 2.173337 4.906186 0.000000 4 Cl 5.022502 2.167259 5.441396 0.000000 5 Cl 4.957399 2.169746 6.680349 3.920782 0.000000 6 Br 2.741824 2.719404 3.923133 3.985338 3.953624 7 Br 2.283955 5.177776 4.020935 6.961891 5.657050 8 Cl 2.349381 2.341161 3.607692 3.666922 3.637325 6 7 8 6 Br 0.000000 7 Br 4.153463 0.000000 8 Cl 3.488427 3.823315 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 -1.423006 0.542808 -0.227118 2 13 0 2.142043 -0.302574 -0.295718 3 17 0 -1.748668 2.684254 -0.404728 4 17 0 3.525131 1.349804 -0.527509 5 17 0 2.540462 -2.434839 -0.245662 6 35 0 0.447835 0.256374 1.756694 7 35 0 -2.965613 -1.139882 -0.153828 8 17 0 0.316882 0.036061 -1.722305 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5000908 0.2491080 0.2197905 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 1647.7167562791 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=31149930. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.21646877 A.U. after 11 cycles Convg = 0.9296D-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 -0.003187888 0.019528575 -0.003842922 2 13 -0.020588518 0.003370311 0.000331615 3 17 -0.001292366 -0.001138077 0.002107969 4 17 0.000830280 0.000902666 0.002367815 5 17 0.001034541 0.001081995 -0.002375156 6 35 0.016975482 -0.015393011 0.000425062 7 35 -0.001646342 -0.001682883 0.000703382 8 17 0.007874811 -0.006669576 0.000282233 ------------------------------------------------------------------- Cartesian Forces: Max 0.020588518 RMS 0.007910856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016617902 RMS 0.004627778 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 DE= -4.27D-03 DEPred=-2.84D-03 R= 1.50D+00 SS= 1.41D+00 RLast= 2.32D-01 DXNew= 2.4000D+00 6.9452D-01 Trust test= 1.50D+00 RLast= 2.32D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05837 0.09335 0.10736 0.10829 0.16229 Eigenvalues --- 0.17088 0.17088 0.17182 0.17762 0.17967 Eigenvalues --- 0.18062 0.18238 0.20785 0.21162 0.25195 Eigenvalues --- 0.30988 1.27391 2.75193 RFO step: Lambda=-2.85587539D-03 EMin= 5.83743177D-02 Quartic linear search produced a step of 0.80810. Iteration 1 RMS(Cart)= 0.04285495 RMS(Int)= 0.00081336 Iteration 2 RMS(Cart)= 0.00146762 RMS(Int)= 0.00029480 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00029480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10701 -0.00127 0.00364 -0.00072 0.00292 4.10994 R2 5.18130 -0.01495 -0.03790 -0.07556 -0.11364 5.06766 R3 4.31605 0.00172 0.00382 -0.01541 -0.01159 4.30446 R4 4.43969 0.00553 0.09991 -0.00590 0.09423 4.53391 R5 4.09553 -0.00162 0.00305 -0.00141 0.00164 4.09716 R6 4.10023 -0.00151 0.00469 -0.00095 0.00374 4.10396 R7 5.13893 -0.01662 -0.04952 -0.07854 -0.12826 5.01067 R8 4.42415 0.00463 0.09654 -0.00665 0.09010 4.51425 A1 1.83828 0.00129 -0.01471 0.00438 -0.01049 1.82780 A2 2.24894 -0.00420 0.03834 -0.01185 0.02606 2.27500 A3 1.84574 0.00197 -0.02885 0.00445 -0.02448 1.82126 A4 1.93978 0.00019 0.00407 0.00349 0.00766 1.94744 A5 1.50337 0.00268 0.00729 0.00583 0.01320 1.51657 A6 1.94089 0.00073 -0.01795 0.00057 -0.01766 1.92323 A7 2.25821 -0.00443 0.04439 -0.01108 0.03291 2.29112 A8 1.89821 0.00074 -0.00227 0.00418 0.00191 1.90012 A9 1.89871 0.00105 -0.02054 0.00216 -0.01846 1.88025 A10 1.87442 0.00092 -0.01396 0.00303 -0.01086 1.86356 A11 1.87481 0.00141 -0.03062 0.00178 -0.02905 1.84576 A12 1.51524 0.00323 0.01032 0.00672 0.01712 1.53236 A13 1.47113 0.00194 0.02533 0.00894 0.03326 1.50439 A14 1.79338 -0.00785 -0.04290 -0.02147 -0.06353 1.72984 D1 -1.84570 -0.00265 0.02976 -0.00497 0.02500 -1.82070 D2 1.93371 0.00194 -0.01451 0.00437 -0.01013 1.92358 D3 -0.00811 0.00010 0.00165 0.00122 0.00303 -0.00508 D4 1.83950 0.00191 -0.01591 0.00456 -0.01150 1.82800 D5 0.00962 -0.00018 -0.00245 -0.00161 -0.00392 0.00570 D6 -1.93111 -0.00149 -0.00840 -0.00769 -0.01569 -1.94680 D7 1.90653 0.00215 -0.02000 0.00359 -0.01658 1.88996 D8 -1.86396 -0.00263 0.02783 -0.00529 0.02259 -1.84137 D9 0.00814 -0.00010 -0.00165 -0.00122 -0.00304 0.00510 D10 -1.90759 -0.00176 0.00233 -0.00521 -0.00261 -1.91020 D11 1.86201 0.00220 -0.01015 0.00696 -0.00355 1.85846 D12 -0.00969 0.00018 0.00244 0.00162 0.00393 -0.00576 Item Value Threshold Converged? Maximum Force 0.016618 0.000450 NO RMS Force 0.004628 0.000300 NO Maximum Displacement 0.097185 0.001800 NO RMS Displacement 0.043324 0.001200 NO Predicted change in Energy=-2.224534D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.034696 -0.052724 0.065698 2 13 0 1.537956 2.526034 -0.033535 3 17 0 -1.565935 -0.671187 -1.950588 4 17 0 2.236956 3.093318 -2.005932 5 17 0 2.211866 3.107819 1.947312 6 35 0 -1.111450 2.627042 -0.000807 7 35 0 -1.715744 -0.860539 2.083639 8 17 0 1.355912 0.144670 0.016717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.643951 0.000000 3 Cl 2.174884 4.850923 0.000000 4 Cl 4.989283 2.168124 5.351312 0.000000 5 Cl 4.906085 2.171723 6.614098 3.953351 0.000000 6 Br 2.681690 2.651533 3.858305 3.930619 3.882105 7 Br 2.277823 5.151492 4.041446 6.926863 5.585031 8 Cl 2.399244 2.388841 3.615675 3.682645 3.638695 6 7 8 6 Br 0.000000 7 Br 4.107713 0.000000 8 Cl 3.500050 3.836364 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 -1.408430 0.557984 -0.196341 2 13 0 2.127924 -0.318222 -0.265939 3 17 0 -1.658838 2.712086 -0.361447 4 17 0 3.510925 1.336186 -0.491784 5 17 0 2.455680 -2.464785 -0.230897 6 35 0 0.448438 0.231807 1.710780 7 35 0 -2.961328 -1.107725 -0.147300 8 17 0 0.315628 0.036526 -1.781294 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5029627 0.2544633 0.2227537 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 1656.8606512023 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=31149923. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.21995817 A.U. after 10 cycles Convg = 0.8209D-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 0.005566227 0.016769011 -0.005961609 2 13 -0.016694379 -0.004922172 0.000930938 3 17 -0.001942675 -0.001498599 0.002648614 4 17 0.001059097 0.001497316 0.002900705 5 17 0.001489382 0.001828994 -0.003022267 6 35 0.012446074 -0.011495622 0.000380966 7 35 -0.002690420 -0.002380086 0.001919959 8 17 0.000766695 0.000201158 0.000202693 ------------------------------------------------------------------- Cartesian Forces: Max 0.016769011 RMS 0.006440394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012621039 RMS 0.003837854 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 13 DE= -3.49D-03 DEPred=-2.22D-03 R= 1.57D+00 SS= 1.41D+00 RLast= 2.41D-01 DXNew= 2.4000D+00 7.2398D-01 Trust test= 1.57D+00 RLast= 2.41D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04328 0.09043 0.10767 0.10829 0.16394 Eigenvalues --- 0.17088 0.17088 0.17179 0.17851 0.18063 Eigenvalues --- 0.18113 0.18481 0.20741 0.21166 0.25617 Eigenvalues --- 0.28663 1.27548 2.74476 RFO step: Lambda=-2.09638285D-03 EMin= 4.32754173D-02 Quartic linear search produced a step of 0.78922. Iteration 1 RMS(Cart)= 0.03789743 RMS(Int)= 0.00068347 Iteration 2 RMS(Cart)= 0.00100188 RMS(Int)= 0.00024778 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00024778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10994 -0.00155 0.00231 -0.00179 0.00051 4.11045 R2 5.06766 -0.01160 -0.08968 -0.04831 -0.13816 4.92950 R3 4.30446 0.00335 -0.00915 0.02255 0.01340 4.31786 R4 4.53391 -0.00086 0.07437 -0.01715 0.05738 4.59130 R5 4.09716 -0.00191 0.00129 -0.00231 -0.00102 4.09614 R6 4.10396 -0.00180 0.00295 -0.00213 0.00082 4.10478 R7 5.01067 -0.01262 -0.10122 -0.04874 -0.15012 4.86055 R8 4.51425 -0.00163 0.07111 -0.01732 0.05397 4.56822 A1 1.82780 0.00182 -0.00828 0.00951 0.00117 1.82896 A2 2.27500 -0.00558 0.02056 -0.02515 -0.00487 2.27012 A3 1.82126 0.00310 -0.01932 0.01279 -0.00655 1.81471 A4 1.94744 0.00018 0.00604 0.00174 0.00789 1.95533 A5 1.51657 0.00175 0.01042 0.00802 0.01844 1.53500 A6 1.92323 0.00165 -0.01394 0.00628 -0.00798 1.91524 A7 2.29112 -0.00615 0.02598 -0.02713 -0.00145 2.28968 A8 1.90012 0.00093 0.00151 0.00460 0.00607 1.90618 A9 1.88025 0.00200 -0.01457 0.00800 -0.00671 1.87354 A10 1.86356 0.00158 -0.00857 0.00838 -0.00003 1.86353 A11 1.84576 0.00273 -0.02293 0.01158 -0.01155 1.83421 A12 1.53236 0.00215 0.01351 0.00834 0.02192 1.55428 A13 1.50439 0.00048 0.02625 -0.00120 0.02425 1.52864 A14 1.72984 -0.00439 -0.05014 -0.01516 -0.06458 1.66526 D1 -1.82070 -0.00356 0.01973 -0.01481 0.00510 -1.81560 D2 1.92358 0.00262 -0.00799 0.01073 0.00287 1.92645 D3 -0.00508 0.00012 0.00239 0.00057 0.00314 -0.00194 D4 1.82800 0.00220 -0.00907 0.01125 0.00204 1.83005 D5 0.00570 -0.00015 -0.00309 -0.00069 -0.00363 0.00207 D6 -1.94680 -0.00114 -0.01239 -0.00611 -0.01816 -1.96496 D7 1.88996 0.00282 -0.01308 0.01112 -0.00201 1.88795 D8 -1.84137 -0.00369 0.01783 -0.01558 0.00223 -1.83914 D9 0.00510 -0.00011 -0.00240 -0.00058 -0.00315 0.00195 D10 -1.91020 -0.00168 -0.00206 -0.00742 -0.00930 -1.91950 D11 1.85846 0.00252 -0.00280 0.01230 0.00913 1.86759 D12 -0.00576 0.00015 0.00310 0.00070 0.00366 -0.00210 Item Value Threshold Converged? Maximum Force 0.012621 0.000450 NO RMS Force 0.003838 0.000300 NO Maximum Displacement 0.084669 0.001800 NO RMS Displacement 0.038227 0.001200 NO Predicted change in Energy=-1.925471D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.025899 -0.019188 0.066906 2 13 0 1.504225 2.519015 -0.037064 3 17 0 -1.558897 -0.633598 -1.950449 4 17 0 2.203668 3.088561 -2.008060 5 17 0 2.176908 3.103843 1.943778 6 35 0 -1.066646 2.588258 0.001632 7 35 0 -1.718618 -0.837012 2.084860 8 17 0 1.400121 0.104554 0.020902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.585361 0.000000 3 Cl 2.175156 4.794030 0.000000 4 Cl 4.938997 2.167586 5.292890 0.000000 5 Cl 4.851180 2.172156 6.564275 3.951958 0.000000 6 Br 2.608582 2.572094 3.799117 3.870933 3.815547 7 Br 2.284914 5.113921 4.043588 6.895393 5.543046 8 Cl 2.429609 2.417399 3.631374 3.696846 3.646448 6 7 8 6 Br 0.000000 7 Br 4.061697 0.000000 8 Cl 3.500584 3.856553 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 -1.375862 0.563834 -0.173519 2 13 0 2.097887 -0.321375 -0.238978 3 17 0 -1.605539 2.721726 -0.322030 4 17 0 3.496931 1.320672 -0.450613 5 17 0 2.408563 -2.471045 -0.213316 6 35 0 0.446672 0.212642 1.659437 7 35 0 -2.957726 -1.084546 -0.136323 8 17 0 0.317725 0.038334 -1.834426 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5097039 0.2590939 0.2255522 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 1668.1327723232 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=31149923. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22254892 A.U. after 10 cycles Convg = 0.7632D-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 0.008545961 0.009494449 -0.004178845 2 13 -0.009007526 -0.008496045 0.001302885 3 17 -0.002052669 -0.001621174 0.002490584 4 17 0.001154009 0.001680486 0.002640142 5 17 0.001679579 0.002047580 -0.002917536 6 35 0.005727674 -0.005956342 0.000321278 7 35 -0.002213604 -0.001613007 0.000283683 8 17 -0.003833423 0.004464054 0.000057808 ------------------------------------------------------------------- Cartesian Forces: Max 0.009494449 RMS 0.004499764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006452214 RMS 0.002907610 Search for a local minimum. Step number 14 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 DE= -2.59D-03 DEPred=-1.93D-03 R= 1.35D+00 SS= 1.41D+00 RLast= 2.34D-01 DXNew= 2.4000D+00 7.0096D-01 Trust test= 1.35D+00 RLast= 2.34D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04381 0.08951 0.10770 0.10852 0.16348 Eigenvalues --- 0.17078 0.17088 0.17099 0.17985 0.18209 Eigenvalues --- 0.18234 0.18684 0.20627 0.21085 0.21647 Eigenvalues --- 0.28519 1.27475 2.73446 RFO step: Lambda=-1.29753264D-03 EMin= 4.38085462D-02 Quartic linear search produced a step of 0.44722. Iteration 1 RMS(Cart)= 0.02184380 RMS(Int)= 0.00026158 Iteration 2 RMS(Cart)= 0.00027714 RMS(Int)= 0.00008920 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11045 -0.00135 0.00023 -0.00237 -0.00214 4.10831 R2 4.92950 -0.00609 -0.06179 -0.01836 -0.08020 4.84930 R3 4.31786 0.00150 0.00599 -0.00382 0.00217 4.32003 R4 4.59130 -0.00410 0.02566 -0.02809 -0.00239 4.58891 R5 4.09614 -0.00159 -0.00045 -0.00252 -0.00298 4.09317 R6 4.10478 -0.00159 0.00037 -0.00327 -0.00290 4.10187 R7 4.86055 -0.00592 -0.06714 -0.01587 -0.08304 4.77751 R8 4.56822 -0.00467 0.02414 -0.02761 -0.00342 4.56480 A1 1.82896 0.00214 0.00052 0.01251 0.01291 1.84187 A2 2.27012 -0.00565 -0.00218 -0.02861 -0.03083 2.23930 A3 1.81471 0.00332 -0.00293 0.01630 0.01327 1.82798 A4 1.95533 0.00025 0.00353 0.00070 0.00421 1.95955 A5 1.53500 0.00024 0.00824 0.00198 0.01016 1.54516 A6 1.91524 0.00205 -0.00357 0.00927 0.00557 1.92082 A7 2.28968 -0.00645 -0.00065 -0.03248 -0.03316 2.25651 A8 1.90618 0.00111 0.00271 0.00507 0.00769 1.91388 A9 1.87354 0.00236 -0.00300 0.01092 0.00781 1.88135 A10 1.86353 0.00203 -0.00001 0.01163 0.01154 1.87507 A11 1.83421 0.00319 -0.00516 0.01624 0.01090 1.84511 A12 1.55428 0.00035 0.00980 0.00149 0.01126 1.56554 A13 1.52864 0.00000 0.01085 -0.00426 0.00642 1.53506 A14 1.66526 -0.00059 -0.02888 0.00079 -0.02784 1.63742 D1 -1.81560 -0.00346 0.00228 -0.01778 -0.01557 -1.83117 D2 1.92645 0.00246 0.00128 0.01093 0.01231 1.93876 D3 -0.00194 0.00010 0.00141 -0.00004 0.00144 -0.00050 D4 1.83005 0.00225 0.00091 0.01389 0.01490 1.84494 D5 0.00207 -0.00011 -0.00162 0.00004 -0.00154 0.00053 D6 -1.96496 -0.00070 -0.00812 -0.00248 -0.01058 -1.97554 D7 1.88795 0.00264 -0.00090 0.01267 0.01185 1.89980 D8 -1.83914 -0.00368 0.00100 -0.01819 -0.01733 -1.85647 D9 0.00195 -0.00010 -0.00141 0.00004 -0.00144 0.00051 D10 -1.91950 -0.00139 -0.00416 -0.00691 -0.01112 -1.93062 D11 1.86759 0.00253 0.00408 0.01350 0.01761 1.88521 D12 -0.00210 0.00011 0.00164 -0.00004 0.00156 -0.00053 Item Value Threshold Converged? Maximum Force 0.006452 0.000450 NO RMS Force 0.002908 0.000300 NO Maximum Displacement 0.044368 0.001800 NO RMS Displacement 0.021911 0.001200 NO Predicted change in Energy=-9.907154D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.011407 -0.000477 0.063035 2 13 0 1.483971 2.504845 -0.034221 3 17 0 -1.574777 -0.636120 -1.938205 4 17 0 2.197713 3.101212 -1.990371 5 17 0 2.178521 3.119055 1.928413 6 35 0 -1.043186 2.564779 0.003644 7 35 0 -1.730843 -0.829758 2.068225 8 17 0 1.414871 0.090898 0.021984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.537373 0.000000 3 Cl 2.174026 4.779828 0.000000 4 Cl 4.912780 2.166011 5.310561 0.000000 5 Cl 4.835986 2.170619 6.568053 3.918871 0.000000 6 Br 2.566141 2.528151 3.781418 3.842822 3.793594 7 Br 2.286062 5.086737 4.014141 6.881736 5.558400 8 Cl 2.428345 2.415590 3.648135 3.704647 3.658875 6 7 8 6 Br 0.000000 7 Br 4.032153 0.000000 8 Cl 3.487473 3.863965 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 -1.355929 0.550241 -0.169589 2 13 0 2.076526 -0.302832 -0.228972 3 17 0 -1.640464 2.701336 -0.304575 4 17 0 3.488138 1.328341 -0.424495 5 17 0 2.442877 -2.442177 -0.205008 6 35 0 0.440686 0.206375 1.630136 7 35 0 -2.947969 -1.089836 -0.129155 8 17 0 0.320458 0.042196 -1.851395 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5176118 0.2601832 0.2264899 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 1675.3751222155 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) = -7438.22395634 A.U. after 10 cycles Convg = 0.8579D-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 0.007245818 0.004284032 -0.003234383 2 13 -0.003273380 -0.007357461 0.001202114 3 17 -0.001559651 -0.001325617 0.001783929 4 17 0.001047905 0.001391215 0.001759116 5 17 0.001464002 0.001662083 -0.002109273 6 35 0.001229868 -0.002149741 0.000210631 7 35 -0.001803258 -0.001333141 0.000442951 8 17 -0.004351304 0.004828631 -0.000055084 ------------------------------------------------------------------- Cartesian Forces: Max 0.007357461 RMS 0.003055866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005168992 RMS 0.002097454 Search for a local minimum. Step number 15 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 DE= -1.41D-03 DEPred=-9.91D-04 R= 1.42D+00 SS= 1.41D+00 RLast= 1.37D-01 DXNew= 2.4000D+00 4.1181D-01 Trust test= 1.42D+00 RLast= 1.37D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05068 0.08420 0.10582 0.10864 0.13595 Eigenvalues --- 0.16966 0.17082 0.17089 0.17134 0.18087 Eigenvalues --- 0.18311 0.18335 0.19151 0.20525 0.20997 Eigenvalues --- 0.28642 1.27312 2.72755 RFO step: Lambda=-8.37583418D-04 EMin= 5.06797807D-02 Quartic linear search produced a step of 0.82250. Iteration 1 RMS(Cart)= 0.03030951 RMS(Int)= 0.00059509 Iteration 2 RMS(Cart)= 0.00056819 RMS(Int)= 0.00015642 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10831 -0.00085 -0.00176 -0.00209 -0.00384 4.10447 R2 4.84930 -0.00208 -0.06597 0.01472 -0.05126 4.79805 R3 4.32003 0.00144 0.00178 0.01101 0.01279 4.33283 R4 4.58891 -0.00389 -0.00196 -0.03264 -0.03461 4.55430 R5 4.09317 -0.00086 -0.00245 -0.00095 -0.00340 4.08977 R6 4.10187 -0.00097 -0.00239 -0.00246 -0.00485 4.09702 R7 4.77751 -0.00121 -0.06830 0.01938 -0.04892 4.72859 R8 4.56480 -0.00438 -0.00281 -0.03167 -0.03448 4.53033 A1 1.84187 0.00184 0.01062 0.01110 0.02141 1.86328 A2 2.23930 -0.00436 -0.02535 -0.02428 -0.04963 2.18967 A3 1.82798 0.00251 0.01091 0.01479 0.02543 1.85341 A4 1.95955 0.00034 0.00347 -0.00022 0.00312 1.96267 A5 1.54516 -0.00062 0.00835 -0.00246 0.00577 1.55093 A6 1.92082 0.00174 0.00458 0.00964 0.01416 1.93498 A7 2.25651 -0.00517 -0.02728 -0.02909 -0.05633 2.20018 A8 1.91388 0.00106 0.00633 0.00413 0.01029 1.92417 A9 1.88135 0.00193 0.00642 0.01057 0.01687 1.89822 A10 1.87507 0.00190 0.00949 0.01118 0.02037 1.89544 A11 1.84511 0.00260 0.00896 0.01617 0.02484 1.86995 A12 1.56554 -0.00071 0.00927 -0.00363 0.00552 1.57106 A13 1.53506 0.00006 0.00528 -0.00783 -0.00244 1.53261 A14 1.63742 0.00127 -0.02290 0.01391 -0.00884 1.62858 D1 -1.83117 -0.00247 -0.01281 -0.01595 -0.02900 -1.86017 D2 1.93876 0.00172 0.01012 0.00867 0.01884 1.95760 D3 -0.00050 0.00005 0.00118 -0.00075 0.00047 -0.00004 D4 1.84494 0.00180 0.01225 0.01232 0.02485 1.86980 D5 0.00053 -0.00006 -0.00127 0.00079 -0.00049 0.00004 D6 -1.97554 -0.00041 -0.00870 0.00073 -0.00808 -1.98362 D7 1.89980 0.00186 0.00974 0.01116 0.02102 1.92082 D8 -1.85647 -0.00272 -0.01425 -0.01605 -0.03058 -1.88705 D9 0.00051 -0.00005 -0.00119 0.00075 -0.00047 0.00004 D10 -1.93062 -0.00105 -0.00915 -0.00515 -0.01446 -1.94508 D11 1.88521 0.00205 0.01449 0.01118 0.02596 1.91117 D12 -0.00053 0.00006 0.00129 -0.00080 0.00050 -0.00004 Item Value Threshold Converged? Maximum Force 0.005169 0.000450 NO RMS Force 0.002097 0.000300 NO Maximum Displacement 0.060109 0.001800 NO RMS Displacement 0.030390 0.001200 NO Predicted change in Energy=-8.444517D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.994352 0.010417 0.054549 2 13 0 1.471059 2.487878 -0.027944 3 17 0 -1.605813 -0.663384 -1.917672 4 17 0 2.210652 3.127817 -1.958563 5 17 0 2.204125 3.148523 1.902498 6 35 0 -1.030252 2.548690 0.004708 7 35 0 -1.754619 -0.837202 2.044680 8 17 0 1.414062 0.091694 0.020247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.496122 0.000000 3 Cl 2.171992 4.792564 0.000000 4 Cl 4.903351 2.164211 5.379617 0.000000 5 Cl 4.846946 2.168050 6.606055 3.861121 0.000000 6 Br 2.539017 2.502264 3.787379 3.833181 3.797710 7 Br 2.292833 5.075128 3.968954 6.889898 5.619419 8 Cl 2.410029 2.397346 3.666786 3.710564 3.675769 6 7 8 6 Br 0.000000 7 Br 4.018763 0.000000 8 Cl 3.465796 3.873205 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 -1.341002 0.529208 -0.175381 2 13 0 2.061261 -0.273780 -0.227186 3 17 0 -1.725094 2.663406 -0.298757 4 17 0 3.488875 1.343006 -0.405327 5 17 0 2.527421 -2.390974 -0.202208 6 35 0 0.433644 0.206865 1.611608 7 35 0 -2.943457 -1.109868 -0.123864 8 17 0 0.325274 0.048358 -1.848865 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5272275 0.2583593 0.2257204 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 1679.0015426810 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) = -7438.22501834 A.U. after 11 cycles Convg = 0.3124D-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 0.002978412 -0.000334254 -0.000690610 2 13 0.000996308 -0.003681023 0.000804186 3 17 -0.000733407 -0.000757143 0.000580798 4 17 0.000703236 0.000773287 0.000448352 5 17 0.000923352 0.000910735 -0.000759754 6 35 -0.001631866 0.000473832 0.000082164 7 35 -0.000586605 -0.000374347 -0.000366454 8 17 -0.002649431 0.002988912 -0.000098680 ------------------------------------------------------------------- Cartesian Forces: Max 0.003681023 RMS 0.001430701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002624118 RMS 0.001137878 Search for a local minimum. Step number 16 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 16 DE= -1.06D-03 DEPred=-8.44D-04 R= 1.26D+00 SS= 1.41D+00 RLast= 1.42D-01 DXNew= 2.4000D+00 4.2725D-01 Trust test= 1.26D+00 RLast= 1.42D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05091 0.07744 0.10206 0.10956 0.11307 Eigenvalues --- 0.16899 0.17017 0.17088 0.17095 0.18176 Eigenvalues --- 0.18389 0.18419 0.19253 0.20413 0.20882 Eigenvalues --- 0.28895 1.27066 2.72222 RFO step: Lambda=-2.93175248D-04 EMin= 5.09137245D-02 Quartic linear search produced a step of 0.47685. Iteration 1 RMS(Cart)= 0.02426851 RMS(Int)= 0.00025829 Iteration 2 RMS(Cart)= 0.00028401 RMS(Int)= 0.00007063 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10447 -0.00009 -0.00183 0.00040 -0.00143 4.10304 R2 4.79805 0.00076 -0.02444 0.02431 -0.00014 4.79790 R3 4.33283 0.00002 0.00610 -0.00441 0.00169 4.33452 R4 4.55430 -0.00190 -0.01650 -0.01826 -0.03476 4.51954 R5 4.08977 0.00007 -0.00162 0.00155 -0.00007 4.08970 R6 4.09702 -0.00009 -0.00231 0.00038 -0.00194 4.09508 R7 4.72859 0.00189 -0.02333 0.02780 0.00446 4.73306 R8 4.53033 -0.00229 -0.01644 -0.01756 -0.03398 4.49634 A1 1.86328 0.00109 0.01021 0.00451 0.01457 1.87785 A2 2.18967 -0.00201 -0.02367 -0.00751 -0.03119 2.15848 A3 1.85341 0.00114 0.01213 0.00599 0.01799 1.87140 A4 1.96267 0.00032 0.00149 -0.00069 0.00076 1.96344 A5 1.55093 -0.00105 0.00275 -0.00575 -0.00305 1.54788 A6 1.93498 0.00089 0.00675 0.00447 0.01121 1.94619 A7 2.20018 -0.00262 -0.02686 -0.01062 -0.03747 2.16271 A8 1.92417 0.00072 0.00491 0.00126 0.00612 1.93029 A9 1.89822 0.00098 0.00805 0.00466 0.01267 1.91089 A10 1.89544 0.00126 0.00971 0.00518 0.01474 1.91018 A11 1.86995 0.00139 0.01184 0.00786 0.01957 1.88951 A12 1.57106 -0.00123 0.00263 -0.00675 -0.00418 1.56688 A13 1.53261 0.00034 -0.00117 -0.00354 -0.00470 1.52791 A14 1.62858 0.00194 -0.00422 0.01605 0.01193 1.64051 D1 -1.86017 -0.00094 -0.01383 -0.00553 -0.01946 -1.87963 D2 1.95760 0.00057 0.00898 0.00153 0.01052 1.96812 D3 -0.00004 0.00000 0.00022 -0.00073 -0.00050 -0.00054 D4 1.86980 0.00090 0.01185 0.00417 0.01614 1.88594 D5 0.00004 0.00000 -0.00023 0.00076 0.00052 0.00056 D6 -1.98362 -0.00005 -0.00385 0.00320 -0.00068 -1.98431 D7 1.92082 0.00066 0.01002 0.00325 0.01331 1.93413 D8 -1.88705 -0.00118 -0.01458 -0.00578 -0.02049 -1.90754 D9 0.00004 0.00000 -0.00022 0.00073 0.00050 0.00054 D10 -1.94508 -0.00044 -0.00690 -0.00028 -0.00723 -1.95231 D11 1.91117 0.00108 0.01238 0.00333 0.01585 1.92701 D12 -0.00004 0.00000 0.00024 -0.00077 -0.00053 -0.00057 Item Value Threshold Converged? Maximum Force 0.002624 0.000450 NO RMS Force 0.001138 0.000300 NO Maximum Displacement 0.056025 0.001800 NO RMS Displacement 0.024229 0.001200 NO Predicted change in Energy=-2.778810D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.988454 0.007916 0.048909 2 13 0 1.471746 2.481056 -0.022549 3 17 0 -1.628993 -0.693031 -1.903688 4 17 0 2.229440 3.147993 -1.936901 5 17 0 2.232590 3.170678 1.885732 6 35 0 -1.031880 2.546111 0.005302 7 35 0 -1.770675 -0.849383 2.027384 8 17 0 1.401090 0.103094 0.018314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.489142 0.000000 3 Cl 2.171233 4.819553 0.000000 4 Cl 4.915116 2.164173 5.444453 0.000000 5 Cl 4.873613 2.167025 6.648291 3.822701 0.000000 6 Br 2.538940 2.504626 3.806945 3.843257 3.818752 7 Br 2.293729 5.080093 3.936730 6.906192 5.675129 8 Cl 2.391635 2.379362 3.675501 3.712201 3.686287 6 7 8 6 Br 0.000000 7 Br 4.020449 0.000000 8 Cl 3.447876 3.873457 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 -1.341973 0.514485 -0.183080 2 13 0 2.061000 -0.254650 -0.231194 3 17 0 -1.796083 2.634235 -0.304312 4 17 0 3.495474 1.356773 -0.402221 5 17 0 2.598052 -2.353923 -0.206227 6 35 0 0.428838 0.210411 1.610794 7 35 0 -2.942378 -1.127580 -0.123763 8 17 0 0.327647 0.052507 -1.831977 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5327042 0.2557309 0.2242587 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 1678.3068601876 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) = -7438.22534484 A.U. after 10 cycles Convg = 0.9144D-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 -0.000222654 -0.000771207 -0.000044374 2 13 0.001192664 -0.000496884 0.000411343 3 17 -0.000155219 -0.000283040 -0.000074707 4 17 0.000314443 0.000260357 -0.000171019 5 17 0.000427262 0.000338476 -0.000002662 6 35 -0.001293241 0.000496231 -0.000001619 7 35 -0.000082444 -0.000089268 -0.000031439 8 17 -0.000180812 0.000545337 -0.000085524 ------------------------------------------------------------------- Cartesian Forces: Max 0.001293241 RMS 0.000472561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001534402 RMS 0.000462739 Search for a local minimum. Step number 17 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -3.27D-04 DEPred=-2.78D-04 R= 1.17D+00 SS= 1.41D+00 RLast= 8.98D-02 DXNew= 2.4000D+00 2.6953D-01 Trust test= 1.17D+00 RLast= 8.98D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05171 0.06148 0.09256 0.10854 0.11030 Eigenvalues --- 0.16860 0.17067 0.17088 0.17115 0.18185 Eigenvalues --- 0.18385 0.18424 0.19020 0.20376 0.20834 Eigenvalues --- 0.28732 1.26904 2.72186 RFO step: Lambda=-4.08122429D-05 EMin= 5.17057907D-02 Quartic linear search produced a step of 0.24966. Iteration 1 RMS(Cart)= 0.00861508 RMS(Int)= 0.00001919 Iteration 2 RMS(Cart)= 0.00002837 RMS(Int)= 0.00000826 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10304 0.00020 -0.00036 0.00091 0.00055 4.10359 R2 4.79790 0.00074 -0.00004 0.01330 0.01326 4.81116 R3 4.33452 0.00004 0.00042 0.00108 0.00150 4.33602 R4 4.51954 0.00023 -0.00868 -0.00017 -0.00884 4.51070 R5 4.08970 0.00034 -0.00002 0.00151 0.00149 4.09119 R6 4.09508 0.00025 -0.00048 0.00119 0.00070 4.09579 R7 4.73306 0.00153 0.00111 0.01426 0.01537 4.74843 R8 4.49634 -0.00015 -0.00848 -0.00011 -0.00859 4.48776 A1 1.87785 0.00041 0.00364 -0.00012 0.00351 1.88136 A2 2.15848 -0.00038 -0.00779 0.00269 -0.00510 2.15338 A3 1.87140 0.00019 0.00449 -0.00080 0.00368 1.87508 A4 1.96344 0.00017 0.00019 -0.00040 -0.00020 1.96323 A5 1.54788 -0.00064 -0.00076 -0.00302 -0.00378 1.54410 A6 1.94619 0.00019 0.00280 -0.00017 0.00262 1.94881 A7 2.16271 -0.00076 -0.00935 0.00143 -0.00792 2.15479 A8 1.93029 0.00027 0.00153 -0.00048 0.00105 1.93134 A9 1.91089 0.00021 0.00316 -0.00040 0.00277 1.91366 A10 1.91018 0.00059 0.00368 0.00070 0.00438 1.91455 A11 1.88951 0.00046 0.00488 0.00062 0.00549 1.89501 A12 1.56688 -0.00075 -0.00104 -0.00331 -0.00435 1.56253 A13 1.52791 0.00042 -0.00117 0.00003 -0.00117 1.52674 A14 1.64051 0.00096 0.00298 0.00630 0.00931 1.64982 D1 -1.87963 -0.00005 -0.00486 0.00152 -0.00335 -1.88298 D2 1.96812 -0.00007 0.00263 -0.00189 0.00074 1.96886 D3 -0.00054 -0.00002 -0.00012 -0.00032 -0.00044 -0.00097 D4 1.88594 0.00026 0.00403 -0.00081 0.00323 1.88916 D5 0.00056 0.00003 0.00013 0.00034 0.00047 0.00103 D6 -1.98431 0.00008 -0.00017 0.00206 0.00190 -1.98241 D7 1.93413 -0.00001 0.00332 -0.00150 0.00182 1.93595 D8 -1.90754 -0.00026 -0.00512 0.00081 -0.00431 -1.91185 D9 0.00054 0.00002 0.00012 0.00032 0.00044 0.00098 D10 -1.95231 -0.00006 -0.00180 0.00149 -0.00031 -1.95262 D11 1.92701 0.00039 0.00396 -0.00068 0.00328 1.93029 D12 -0.00057 -0.00003 -0.00013 -0.00034 -0.00047 -0.00105 Item Value Threshold Converged? Maximum Force 0.001534 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.022457 0.001800 NO RMS Displacement 0.008606 0.001200 NO Predicted change in Energy=-3.393247D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.990536 0.003322 0.047334 2 13 0 1.475679 2.482330 -0.020684 3 17 0 -1.634815 -0.704174 -1.901994 4 17 0 2.237630 3.153662 -1.932701 5 17 0 2.244474 3.177405 1.882850 6 35 0 -1.036075 2.548526 0.005329 7 35 0 -1.775379 -0.855867 2.024871 8 17 0 1.393885 0.109228 0.017498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.497473 0.000000 3 Cl 2.171526 4.834078 0.000000 4 Cl 4.926077 2.164964 5.466230 0.000000 5 Cl 4.889705 2.167398 6.666377 3.815631 0.000000 6 Br 2.545958 2.512760 3.817909 3.852180 3.831785 7 Br 2.294523 5.088932 3.932307 6.916859 5.696198 8 Cl 2.386958 2.374818 3.676832 3.712649 3.690088 6 7 8 6 Br 0.000000 7 Br 4.026787 0.000000 8 Cl 3.443113 3.873653 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 -1.347115 0.511848 -0.185543 2 13 0 2.065823 -0.250964 -0.233391 3 17 0 -1.816385 2.628444 -0.309381 4 17 0 3.500156 1.361585 -0.404975 5 17 0 2.620356 -2.346089 -0.209677 6 35 0 0.427877 0.212509 1.614930 7 35 0 -2.944741 -1.133984 -0.125018 8 17 0 0.328052 0.053714 -1.823071 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5330289 0.2544489 0.2233737 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 1676.3155318157 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) = -7438.22538249 A.U. after 10 cycles Convg = 0.9184D-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 -0.000950235 -0.000001292 0.000075757 2 13 0.000277098 0.000280265 0.000256282 3 17 -0.000015420 -0.000117979 -0.000050202 4 17 0.000124314 0.000083414 -0.000086391 5 17 0.000204720 0.000142994 -0.000014696 6 35 -0.000347144 -0.000197889 -0.000002604 7 35 0.000068141 0.000036480 -0.000127526 8 17 0.000638527 -0.000225993 -0.000050619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000950235 RMS 0.000280036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000762370 RMS 0.000223486 Search for a local minimum. Step number 18 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 13 14 15 16 17 18 DE= -3.76D-05 DEPred=-3.39D-05 R= 1.11D+00 SS= 1.41D+00 RLast= 3.05D-02 DXNew= 2.4000D+00 9.1464D-02 Trust test= 1.11D+00 RLast= 3.05D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.04756 0.06144 0.09080 0.10812 0.11111 Eigenvalues --- 0.17019 0.17033 0.17088 0.17101 0.18146 Eigenvalues --- 0.18345 0.18403 0.18621 0.20388 0.20792 Eigenvalues --- 0.26804 1.26641 2.72234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-3.24624191D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14063 -0.14063 Iteration 1 RMS(Cart)= 0.00244831 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.10359 0.00009 0.00008 0.00024 0.00032 4.10391 R2 4.81116 -0.00006 0.00186 0.00002 0.00188 4.81305 R3 4.33602 -0.00014 0.00021 -0.00112 -0.00091 4.33511 R4 4.51070 0.00076 -0.00124 0.00254 0.00129 4.51199 R5 4.09119 0.00015 0.00021 0.00052 0.00073 4.09192 R6 4.09579 0.00010 0.00010 0.00031 0.00041 4.09620 R7 4.74843 0.00049 0.00216 0.00020 0.00236 4.75079 R8 4.48776 0.00036 -0.00121 0.00232 0.00111 4.48887 A1 1.88136 0.00019 0.00049 0.00074 0.00123 1.88259 A2 2.15338 -0.00007 -0.00072 0.00031 -0.00041 2.15297 A3 1.87508 0.00001 0.00052 -0.00033 0.00019 1.87528 A4 1.96323 0.00006 -0.00003 0.00016 0.00013 1.96337 A5 1.54410 -0.00024 -0.00053 -0.00096 -0.00150 1.54260 A6 1.94881 0.00000 0.00037 -0.00032 0.00005 1.94886 A7 2.15479 -0.00032 -0.00111 -0.00081 -0.00192 2.15287 A8 1.93134 0.00009 0.00015 0.00020 0.00035 1.93168 A9 1.91366 0.00002 0.00039 -0.00031 0.00008 1.91374 A10 1.91455 0.00031 0.00062 0.00130 0.00191 1.91647 A11 1.89501 0.00020 0.00077 0.00056 0.00134 1.89634 A12 1.56253 -0.00028 -0.00061 -0.00098 -0.00160 1.56093 A13 1.52674 0.00033 -0.00017 0.00144 0.00127 1.52801 A14 1.64982 0.00020 0.00131 0.00051 0.00182 1.65164 D1 -1.88298 0.00004 -0.00047 0.00059 0.00012 -1.88285 D2 1.96886 -0.00011 0.00010 -0.00076 -0.00065 1.96820 D3 -0.00097 -0.00002 -0.00006 -0.00001 -0.00008 -0.00105 D4 1.88916 0.00014 0.00045 0.00045 0.00091 1.89007 D5 0.00103 0.00002 0.00007 0.00001 0.00008 0.00111 D6 -1.98241 0.00005 0.00027 0.00029 0.00056 -1.98185 D7 1.93595 -0.00006 0.00026 -0.00069 -0.00043 1.93552 D8 -1.91185 -0.00012 -0.00061 -0.00037 -0.00098 -1.91283 D9 0.00098 0.00002 0.00006 0.00001 0.00008 0.00105 D10 -1.95262 -0.00001 -0.00004 0.00019 0.00014 -1.95248 D11 1.93029 0.00023 0.00046 0.00108 0.00154 1.93183 D12 -0.00105 -0.00002 -0.00007 -0.00001 -0.00008 -0.00113 Item Value Threshold Converged? Maximum Force 0.000762 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.007539 0.001800 NO RMS Displacement 0.002448 0.001200 NO Predicted change in Energy=-3.421299D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.992496 0.001961 0.046942 2 13 0 1.476579 2.483623 -0.019823 3 17 0 -1.636212 -0.707166 -1.902168 4 17 0 2.239362 3.155205 -1.931857 5 17 0 2.248463 3.179987 1.882237 6 35 0 -1.036470 2.548200 0.005625 7 35 0 -1.776882 -0.857373 2.024039 8 17 0 1.392520 0.109997 0.017508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.501347 0.000000 3 Cl 2.171696 4.838783 0.000000 4 Cl 4.929858 2.165349 5.471642 0.000000 5 Cl 4.896118 2.167617 6.672509 3.814185 0.000000 6 Br 2.546954 2.514008 3.820572 3.854007 3.835573 7 Br 2.294041 5.091624 3.931596 6.919545 5.702963 8 Cl 2.387643 2.375407 3.677788 3.713551 3.692519 6 7 8 6 Br 0.000000 7 Br 4.027422 0.000000 8 Cl 3.441652 3.873897 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 -1.349610 0.511176 -0.185118 2 13 0 2.067676 -0.249938 -0.232986 3 17 0 -1.822076 2.627157 -0.310279 4 17 0 3.500943 1.364059 -0.404727 5 17 0 2.627882 -2.343796 -0.210859 6 35 0 0.427221 0.212514 1.615062 7 35 0 -2.945084 -1.136099 -0.125322 8 17 0 0.327977 0.054308 -1.821520 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5331224 0.2541084 0.2231005 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 1675.7616850722 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) = -7438.22538767 A.U. after 7 cycles Convg = 0.5308D-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 -0.000764162 0.000181883 -0.000073526 2 13 0.000169592 0.000192714 0.000189333 3 17 0.000006533 -0.000061377 -0.000001010 4 17 0.000054008 0.000037924 -0.000015467 5 17 0.000116989 0.000086134 -0.000055415 6 35 -0.000244276 -0.000241742 0.000002239 7 35 0.000024273 0.000000228 -0.000012697 8 17 0.000637042 -0.000195765 -0.000033457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764162 RMS 0.000234600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000670124 RMS 0.000159309 Search for a local minimum. Step number 19 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 13 14 15 16 17 18 19 DE= -5.18D-06 DEPred=-3.42D-06 R= 1.51D+00 SS= 1.41D+00 RLast= 6.29D-03 DXNew= 2.4000D+00 1.8856D-02 Trust test= 1.51D+00 RLast= 6.29D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.04618 0.06231 0.08758 0.10683 0.11217 Eigenvalues --- 0.11765 0.17079 0.17088 0.17246 0.18109 Eigenvalues --- 0.18309 0.18366 0.18514 0.19888 0.20399 Eigenvalues --- 0.22067 1.24818 2.71311 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-2.39322598D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.72143 -1.89450 0.17307 Iteration 1 RMS(Cart)= 0.00353665 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000357 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.10391 0.00002 0.00045 -0.00034 0.00012 4.10403 R2 4.81305 -0.00018 0.00095 0.00012 0.00106 4.81411 R3 4.33511 -0.00002 -0.00183 0.00220 0.00037 4.33548 R4 4.51199 0.00067 0.00376 0.00148 0.00524 4.51723 R5 4.09192 0.00005 0.00099 -0.00028 0.00072 4.09263 R6 4.09620 0.00002 0.00059 -0.00042 0.00017 4.09637 R7 4.75079 0.00031 0.00140 0.00048 0.00188 4.75267 R8 4.48887 0.00024 0.00340 0.00124 0.00464 4.49350 A1 1.88259 0.00011 0.00151 0.00068 0.00219 1.88478 A2 2.15297 -0.00003 0.00018 -0.00080 -0.00062 2.15235 A3 1.87528 -0.00001 -0.00031 0.00017 -0.00014 1.87513 A4 1.96337 0.00002 0.00027 -0.00015 0.00012 1.96348 A5 1.54260 -0.00008 -0.00192 0.00081 -0.00111 1.54149 A6 1.94886 -0.00002 -0.00036 -0.00020 -0.00056 1.94830 A7 2.15287 -0.00020 -0.00194 -0.00163 -0.00357 2.14929 A8 1.93168 0.00003 0.00042 -0.00003 0.00039 1.93207 A9 1.91374 -0.00001 -0.00034 -0.00009 -0.00044 1.91330 A10 1.91647 0.00019 0.00254 0.00098 0.00351 1.91998 A11 1.89634 0.00013 0.00135 0.00076 0.00211 1.89845 A12 1.56093 -0.00011 -0.00199 0.00079 -0.00120 1.55973 A13 1.52801 0.00018 0.00239 -0.00051 0.00189 1.52990 A14 1.65164 0.00001 0.00152 -0.00109 0.00042 1.65206 D1 -1.88285 0.00002 0.00079 -0.00044 0.00035 -1.88250 D2 1.96820 -0.00007 -0.00125 0.00017 -0.00108 1.96712 D3 -0.00105 -0.00001 -0.00005 0.00005 0.00000 -0.00105 D4 1.89007 0.00010 0.00100 0.00094 0.00194 1.89201 D5 0.00111 0.00001 0.00006 -0.00005 0.00000 0.00112 D6 -1.98185 0.00003 0.00063 -0.00021 0.00042 -1.98143 D7 1.93552 -0.00004 -0.00106 0.00016 -0.00090 1.93462 D8 -1.91283 -0.00011 -0.00094 -0.00127 -0.00221 -1.91505 D9 0.00105 0.00001 0.00005 -0.00005 0.00000 0.00106 D10 -1.95248 0.00000 0.00030 -0.00020 0.00010 -1.95238 D11 1.93183 0.00017 0.00208 0.00146 0.00355 1.93538 D12 -0.00113 -0.00001 -0.00006 0.00005 0.00000 -0.00113 Item Value Threshold Converged? Maximum Force 0.000670 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.011737 0.001800 NO RMS Displacement 0.003536 0.001200 NO Predicted change in Energy=-3.784006D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.995542 0.000776 0.045938 2 13 0 1.477044 2.485400 -0.018166 3 17 0 -1.637811 -0.710995 -1.902755 4 17 0 2.240910 3.157245 -1.930104 5 17 0 2.254674 3.184387 1.880692 6 35 0 -1.037071 2.547644 0.006225 7 35 0 -1.779579 -0.859346 2.023060 8 17 0 1.392239 0.109322 0.017614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.505874 0.000000 3 Cl 2.171758 4.844682 0.000000 4 Cl 4.933828 2.165727 5.478002 0.000000 5 Cl 4.905671 2.167707 6.681311 3.810917 0.000000 6 Br 2.547517 2.515003 3.824111 3.855664 3.841178 7 Br 2.294240 5.095049 3.931175 6.922777 5.713777 8 Cl 2.390415 2.377860 3.679938 3.715330 3.697415 6 7 8 6 Br 0.000000 7 Br 4.028216 0.000000 8 Cl 3.441960 3.875637 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 -1.352672 0.510583 -0.183862 2 13 0 2.069687 -0.248572 -0.231801 3 17 0 -1.829595 2.625486 -0.311393 4 17 0 3.501206 1.367484 -0.403523 5 17 0 2.639775 -2.339883 -0.212592 6 35 0 0.426115 0.212253 1.615238 7 35 0 -2.945770 -1.139316 -0.125504 8 17 0 0.327833 0.055210 -1.821733 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5331339 0.2536024 0.2227250 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 1674.8613564455 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) = -7438.22539239 A.U. after 7 cycles Convg = 0.8822D-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 -0.000350809 0.000226877 -0.000043773 2 13 0.000160610 -0.000154089 0.000067470 3 17 0.000017438 0.000015058 0.000025463 4 17 -0.000039325 -0.000011087 0.000018929 5 17 -0.000014703 0.000011002 -0.000041378 6 35 -0.000134619 -0.000281426 0.000017420 7 35 0.000035774 0.000040834 -0.000045230 8 17 0.000325634 0.000152832 0.000001100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350809 RMS 0.000139615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000304835 RMS 0.000085461 Search for a local minimum. Step number 20 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 13 14 15 16 17 18 19 20 DE= -4.72D-06 DEPred=-3.78D-06 R= 1.25D+00 SS= 1.41D+00 RLast= 1.09D-02 DXNew= 2.4000D+00 3.2821D-02 Trust test= 1.25D+00 RLast= 1.09D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.04548 0.06383 0.06604 0.09851 0.11020 Eigenvalues --- 0.11303 0.17080 0.17088 0.17227 0.18131 Eigenvalues --- 0.18345 0.18362 0.18995 0.19540 0.20405 Eigenvalues --- 0.22382 1.23808 2.70720 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-3.12279772D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09015 0.09106 -0.26755 0.08634 Iteration 1 RMS(Cart)= 0.00059396 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.10403 -0.00003 0.00002 -0.00021 -0.00019 4.10384 R2 4.81411 -0.00029 -0.00071 -0.00050 -0.00121 4.81290 R3 4.33548 -0.00006 -0.00026 -0.00030 -0.00056 4.33492 R4 4.51723 0.00030 0.00147 -0.00003 0.00144 4.51866 R5 4.09263 -0.00003 0.00007 -0.00016 -0.00009 4.09254 R6 4.09637 -0.00004 0.00003 -0.00023 -0.00020 4.09617 R7 4.75267 0.00013 -0.00073 -0.00014 -0.00087 4.75180 R8 4.49350 -0.00015 0.00136 -0.00021 0.00115 4.49465 A1 1.88478 0.00000 0.00012 0.00019 0.00031 1.88509 A2 2.15235 0.00003 0.00031 -0.00016 0.00016 2.15251 A3 1.87513 0.00001 -0.00030 0.00024 -0.00005 1.87508 A4 1.96348 -0.00004 0.00005 -0.00022 -0.00017 1.96331 A5 1.54149 0.00002 -0.00004 0.00002 -0.00002 1.54147 A6 1.94830 -0.00002 -0.00027 0.00000 -0.00027 1.94803 A7 2.14929 0.00001 0.00001 -0.00036 -0.00035 2.14894 A8 1.93207 -0.00005 0.00001 -0.00022 -0.00021 1.93186 A9 1.91330 -0.00001 -0.00026 0.00006 -0.00020 1.91310 A10 1.91998 0.00000 0.00029 0.00021 0.00050 1.92048 A11 1.89845 0.00004 -0.00004 0.00045 0.00041 1.89887 A12 1.55973 0.00002 -0.00002 -0.00002 -0.00004 1.55969 A13 1.52990 0.00001 0.00050 0.00004 0.00054 1.53044 A14 1.65206 -0.00006 -0.00044 -0.00004 -0.00048 1.65159 D1 -1.88250 -0.00001 0.00034 -0.00021 0.00014 -1.88237 D2 1.96712 -0.00002 -0.00028 0.00005 -0.00023 1.96689 D3 -0.00105 0.00001 0.00002 0.00007 0.00010 -0.00096 D4 1.89201 0.00000 0.00006 0.00015 0.00021 1.89222 D5 0.00112 -0.00001 -0.00003 -0.00008 -0.00010 0.00102 D6 -1.98143 0.00004 -0.00002 0.00016 0.00013 -1.98129 D7 1.93462 -0.00002 -0.00032 -0.00004 -0.00036 1.93426 D8 -1.91505 -0.00006 0.00000 -0.00057 -0.00058 -1.91562 D9 0.00106 -0.00001 -0.00002 -0.00007 -0.00010 0.00096 D10 -1.95238 0.00005 0.00006 0.00031 0.00037 -1.95201 D11 1.93538 0.00002 0.00032 0.00035 0.00066 1.93604 D12 -0.00113 0.00001 0.00003 0.00008 0.00010 -0.00103 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.001496 0.001800 YES RMS Displacement 0.000594 0.001200 YES Predicted change in Energy=-3.425261D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1718 -DE/DX = 0.0 ! ! R2 R(1,6) 2.5475 -DE/DX = -0.0003 ! ! R3 R(1,7) 2.2942 -DE/DX = -0.0001 ! ! R4 R(1,8) 2.3904 -DE/DX = 0.0003 ! ! R5 R(2,4) 2.1657 -DE/DX = 0.0 ! ! R6 R(2,5) 2.1677 -DE/DX = 0.0 ! ! R7 R(2,6) 2.515 -DE/DX = 0.0001 ! ! R8 R(2,8) 2.3779 -DE/DX = -0.0002 ! ! A1 A(3,1,6) 107.9898 -DE/DX = 0.0 ! ! A2 A(3,1,7) 123.3208 -DE/DX = 0.0 ! ! A3 A(3,1,8) 107.4373 -DE/DX = 0.0 ! ! A4 A(6,1,7) 112.4993 -DE/DX = 0.0 ! ! A5 A(6,1,8) 88.3211 -DE/DX = 0.0 ! ! A6 A(7,1,8) 111.6293 -DE/DX = 0.0 ! ! A7 A(4,2,5) 123.1454 -DE/DX = 0.0 ! ! A8 A(4,2,6) 110.6995 -DE/DX = -0.0001 ! ! A9 A(4,2,8) 109.624 -DE/DX = 0.0 ! ! A10 A(5,2,6) 110.0068 -DE/DX = 0.0 ! ! A11 A(5,2,8) 108.7734 -DE/DX = 0.0 ! ! A12 A(6,2,8) 89.3659 -DE/DX = 0.0 ! ! A13 A(1,6,2) 87.6567 -DE/DX = 0.0 ! ! A14 A(1,8,2) 94.6563 -DE/DX = -0.0001 ! ! D1 D(3,1,6,2) -107.8595 -DE/DX = 0.0 ! ! D2 D(7,1,6,2) 112.7076 -DE/DX = 0.0 ! ! D3 D(8,1,6,2) -0.0603 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) 108.404 -DE/DX = 0.0 ! ! D5 D(6,1,8,2) 0.064 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) -113.5275 -DE/DX = 0.0 ! ! D7 D(4,2,6,1) 110.8457 -DE/DX = 0.0 ! ! D8 D(5,2,6,1) -109.724 -DE/DX = -0.0001 ! ! D9 D(8,2,6,1) 0.0606 -DE/DX = 0.0 ! ! D10 D(4,2,8,1) -111.863 -DE/DX = 0.0001 ! ! D11 D(5,2,8,1) 110.8891 -DE/DX = 0.0 ! ! D12 D(6,2,8,1) -0.0648 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.995542 0.000776 0.045938 2 13 0 1.477044 2.485400 -0.018166 3 17 0 -1.637811 -0.710995 -1.902755 4 17 0 2.240910 3.157245 -1.930104 5 17 0 2.254674 3.184387 1.880692 6 35 0 -1.037071 2.547644 0.006225 7 35 0 -1.779579 -0.859346 2.023060 8 17 0 1.392239 0.109322 0.017614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.505874 0.000000 3 Cl 2.171758 4.844682 0.000000 4 Cl 4.933828 2.165727 5.478002 0.000000 5 Cl 4.905671 2.167707 6.681311 3.810917 0.000000 6 Br 2.547517 2.515003 3.824111 3.855664 3.841178 7 Br 2.294240 5.095049 3.931175 6.922777 5.713777 8 Cl 2.390415 2.377860 3.679938 3.715330 3.697415 6 7 8 6 Br 0.000000 7 Br 4.028216 0.000000 8 Cl 3.441960 3.875637 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 -1.352672 0.510583 -0.183862 2 13 0 2.069687 -0.248572 -0.231801 3 17 0 -1.829595 2.625486 -0.311393 4 17 0 3.501206 1.367484 -0.403523 5 17 0 2.639775 -2.339883 -0.212592 6 35 0 0.426115 0.212253 1.615238 7 35 0 -2.945770 -1.139316 -0.125504 8 17 0 0.327833 0.055210 -1.821733 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5331339 0.2536024 0.2227250 ********************************************************************** 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 -- -479.62228-479.57358-100.90013-100.84514-100.84511 Alpha occ. eigenvalues -- -100.84146 -62.17503 -62.12714 -55.80134 -55.79438 Alpha occ. eigenvalues -- -55.77761 -55.77700 -55.77525 -55.73025 -55.72765 Alpha occ. eigenvalues -- -55.72760 -9.46540 -9.41217 -9.41208 -9.40838 Alpha occ. eigenvalues -- -8.69264 -8.64487 -7.23339 -7.23091 -7.22658 Alpha occ. eigenvalues -- -7.18185 -7.18180 -7.17804 -7.17467 -7.17460 Alpha occ. eigenvalues -- -7.17438 -7.17435 -7.17081 -7.17078 -6.48009 Alpha occ. eigenvalues -- -6.47863 -6.47169 -6.43593 -6.42568 -6.42552 Alpha occ. eigenvalues -- -4.26041 -4.25463 -2.80965 -2.80897 -2.80879 Alpha occ. eigenvalues -- -2.80385 -2.80317 -2.80292 -2.57451 -2.57406 Alpha occ. eigenvalues -- -2.56870 -2.56759 -2.56623 -2.52844 -2.52507 Alpha occ. eigenvalues -- -2.52502 -2.51698 -2.51697 -0.90448 -0.85517 Alpha occ. eigenvalues -- -0.84770 -0.84155 -0.84055 -0.80261 -0.51407 Alpha occ. eigenvalues -- -0.49694 -0.44952 -0.43343 -0.42898 -0.40942 Alpha occ. eigenvalues -- -0.40344 -0.39274 -0.38790 -0.36871 -0.36166 Alpha occ. eigenvalues -- -0.35802 -0.35144 -0.35007 -0.34816 -0.34530 Alpha occ. eigenvalues -- -0.32905 -0.32682 Alpha virt. eigenvalues -- -0.10501 -0.08883 -0.06037 -0.00840 -0.00035 Alpha virt. eigenvalues -- 0.00145 0.02090 0.03299 0.12352 0.15286 Alpha virt. eigenvalues -- 0.15516 0.17440 0.17684 0.19501 0.20633 Alpha virt. eigenvalues -- 0.26643 0.49239 0.51553 0.52181 0.54251 Alpha virt. eigenvalues -- 0.55528 0.56391 0.56875 0.57568 0.62493 Alpha virt. eigenvalues -- 0.63615 0.64335 0.64839 0.65234 0.67363 Alpha virt. eigenvalues -- 0.68583 0.70194 0.72867 0.73701 0.76246 Alpha virt. eigenvalues -- 0.77095 0.80154 0.85763 0.97012 1.01238 Alpha virt. eigenvalues -- 24.41418 24.86409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.466745 -0.077955 0.244272 -0.002347 -0.001920 0.134933 2 Al -0.077955 11.333918 -0.002585 0.264201 0.261186 0.162214 3 Cl 0.244272 -0.002585 17.159865 0.000011 -0.000001 -0.018225 4 Cl -0.002347 0.264201 0.000011 17.129823 -0.016316 -0.016943 5 Cl -0.001920 0.261186 -0.000001 -0.016316 17.137862 -0.017744 6 Br 0.134933 0.162214 -0.018225 -0.016943 -0.017744 35.014022 7 Br 0.328127 -0.004532 -0.016247 0.000000 0.000011 -0.014588 8 Cl 0.062713 0.090866 -0.018108 -0.016640 -0.017531 -0.043250 7 8 1 Al 0.328127 0.062713 2 Al -0.004532 0.090866 3 Cl -0.016247 -0.018108 4 Cl 0.000000 -0.016640 5 Cl 0.000011 -0.017531 6 Br -0.014588 -0.043250 7 Br 34.912608 -0.015197 8 Cl -0.015197 17.348345 Mulliken atomic charges: 1 1 Al 0.845431 2 Al 0.972687 3 Cl -0.348984 4 Cl -0.341789 5 Cl -0.345547 6 Br -0.200418 7 Br -0.190182 8 Cl -0.391198 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.845431 2 Al 0.972687 3 Cl -0.348984 4 Cl -0.341789 5 Cl -0.345547 6 Br -0.200418 7 Br -0.190182 8 Cl -0.391198 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4642.7625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9925 Y= -0.8137 Z= 1.0534 Tot= 1.6603 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.9806 YY= -129.4732 ZZ= -114.6999 XY= 2.5048 XZ= 0.9291 YZ= 0.9424 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5960 YY= -6.0886 ZZ= 8.6847 XY= 2.5048 XZ= 0.9291 YZ= 0.9424 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -98.8120 YYY= -35.6016 ZZZ= 46.2748 XYY= -32.4923 XXY= -17.9879 XXZ= 19.1495 XZZ= -23.2255 YZZ= -8.9319 YYZ= 17.9838 XYZ= -0.2358 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3517.1056 YYYY= -1497.9191 ZZZZ= -721.5379 XXXY= 98.5225 XXXZ= 44.4333 YYYX= 163.9261 YYYZ= 16.1659 ZZZX= 29.5669 ZZZY= 14.2870 XXYY= -874.9043 XXZZ= -661.1622 YYZZ= -361.4155 XXYZ= 10.7700 YYXZ= 10.5641 ZZXY= 28.2047 N-N= 1.674861356446D+03 E-N=-2.112831728731D+04 KE= 7.443316570472D+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\\al2br2cl4opt_2ndisomer\\0,1 \Al,-0.9955423202,0.000775792,0.0459380579\Al,1.4770438573,2.485400184 6,-0.0181658951\Cl,-1.637811342,-0.7109947018,-1.9027553981\Cl,2.24091 00414,3.1572445958,-1.9301040933\Cl,2.2546742969,3.1843871012,1.880691 7174\Br,-1.0370707187,2.5476443979,0.0062253552\Br,-1.7795794791,-0.85 93459028,2.023060113\Cl,1.3922387244,0.109322033,0.017613863\\Version= EM64L-G09RevC.01\State=1-A\HF=-7438.2253924\RMSD=8.822e-09\RMSF=1.396e -04\Dipole=-0.4955727,0.0560242,0.4218528\Quadrupole=1.3273976,2.26854 4,-3.5959417,-4.7329954,-1.2870671,-1.847245\PG=C01 [X(Al2Br2Cl4)]\\@ THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 8 minutes 44.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 17:55:14 2013.