Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72756/Gau-27055.inp -scrdir=/home/scan-user-1/run/72756/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 27056. 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=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3907509.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; -------------------------------- AlBr2Cl4 Optimisation (Isomer 1) -------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al -1.24042 2.39682 -0.24862 Al -1.47707 0.24347 -0.86815 Br -0.60878 0.96271 0.41131 Br -1.85596 1.47932 -0.91442 Cl 0.1625 3.72569 -1.38154 Cl -2.50893 3.62289 1.13167 Cl -0.36041 -0.62154 -2.60666 Cl -3.01202 -1.29923 -0.33749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.7003 estimate D2E/DX2 ! ! R2 R(1,4) 1.2899 estimate D2E/DX2 ! ! R3 R(1,5) 2.24 estimate D2E/DX2 ! ! R4 R(1,6) 2.24 estimate D2E/DX2 ! ! R5 R(2,3) 1.7054 estimate D2E/DX2 ! ! R6 R(2,4) 1.2935 estimate D2E/DX2 ! ! R7 R(2,7) 2.24 estimate D2E/DX2 ! ! R8 R(2,8) 2.24 estimate D2E/DX2 ! ! R9 R(3,4) 1.8921 estimate D2E/DX2 ! ! A1 A(3,1,5) 117.6451 estimate D2E/DX2 ! ! A2 A(3,1,6) 115.6493 estimate D2E/DX2 ! ! A3 A(4,1,5) 117.3724 estimate D2E/DX2 ! ! A4 A(4,1,6) 115.9214 estimate D2E/DX2 ! ! A5 A(5,1,6) 109.9753 estimate D2E/DX2 ! ! A6 A(3,2,7) 119.4285 estimate D2E/DX2 ! ! A7 A(3,2,8) 117.492 estimate D2E/DX2 ! ! A8 A(4,2,7) 119.1586 estimate D2E/DX2 ! ! A9 A(4,2,8) 117.7611 estimate D2E/DX2 ! ! A10 A(7,2,8) 105.0411 estimate D2E/DX2 ! ! A11 A(1,3,2) 82.8414 estimate D2E/DX2 ! ! A12 A(1,4,2) 121.423 estimate D2E/DX2 ! ! D1 D(5,1,3,2) -106.3524 estimate D2E/DX2 ! ! D2 D(6,1,3,2) 120.858 estimate D2E/DX2 ! ! D3 D(5,1,4,2) 102.3249 estimate D2E/DX2 ! ! D4 D(6,1,4,2) -124.8819 estimate D2E/DX2 ! ! D5 D(7,2,3,1) 108.2679 estimate D2E/DX2 ! ! D6 D(8,2,3,1) -122.7223 estimate D2E/DX2 ! ! D7 D(7,2,4,1) -104.2439 estimate D2E/DX2 ! ! D8 D(8,2,4,1) 126.7424 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 39 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.240423 2.396815 -0.248625 2 13 0 -1.477074 0.243469 -0.868147 3 35 0 -0.608776 0.962712 0.411313 4 35 0 -1.855957 1.479318 -0.914415 5 17 0 0.162502 3.725687 -1.381541 6 17 0 -2.508933 3.622893 1.131671 7 17 0 -0.360415 -0.621538 -2.606662 8 17 0 -3.012023 -1.299235 -0.337488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.253156 0.000000 3 Br 1.700337 1.705365 0.000000 4 Br 1.289946 1.293451 1.892061 0.000000 5 Cl 2.240000 3.882992 3.382784 3.055906 0.000000 6 Cl 2.240000 4.060112 3.347547 3.034429 3.669246 7 Cl 3.930039 2.240000 3.417558 3.084468 4.546727 8 Cl 4.099664 2.240000 3.384184 3.064260 6.034691 6 7 8 6 Cl 0.000000 7 Cl 6.050327 0.000000 8 Cl 5.161286 3.555200 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 -1.140904 0.015298 -0.050847 2 13 0 1.112168 -0.000752 -0.039918 3 35 0 -0.025516 -0.162477 1.220157 4 35 0 -0.014012 -0.086251 -0.670333 5 17 0 -2.232133 1.964961 -0.210953 6 17 0 -2.569772 -1.686708 -0.332116 7 17 0 2.313841 1.882613 -0.202770 8 17 0 2.591421 -1.659902 -0.316742 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8140204 0.4771560 0.3734621 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 2346.4546102847 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149719. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7434.63667465 A.U. after 13 cycles Convg = 0.7653D-08 -V/T = 1.9963 ********************************************************************** 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 -- -479.73741-479.67693-100.84638-100.84203-100.84101 Alpha occ. eigenvalues -- -100.83692 -62.36093 -62.26080 -55.95618 -55.95044 Alpha occ. eigenvalues -- -55.94845 -55.89955 -55.89572 -55.85917 -55.85784 Alpha occ. eigenvalues -- -55.85642 -9.41244 -9.40809 -9.40720 -9.40308 Alpha occ. eigenvalues -- -8.98921 -8.82073 -7.18201 -7.17767 -7.17653 Alpha occ. eigenvalues -- -7.17510 -7.17458 -7.17244 -7.17067 -7.17030 Alpha occ. eigenvalues -- -7.17002 -7.16945 -7.16585 -7.16542 -6.81078 Alpha occ. eigenvalues -- -6.76153 -6.73474 -6.61232 -6.60650 -6.59068 Alpha occ. eigenvalues -- -4.51986 -4.51394 -3.10944 -3.10331 -3.03606 Alpha occ. eigenvalues -- -3.02598 -3.01733 -3.01198 -2.86723 -2.85655 Alpha occ. eigenvalues -- -2.85140 -2.83010 -2.82369 -2.71118 -2.70802 Alpha occ. eigenvalues -- -2.69353 -2.68956 -2.68899 -1.38596 -0.97532 Alpha occ. eigenvalues -- -0.85903 -0.84889 -0.84336 -0.83532 -0.73496 Alpha occ. eigenvalues -- -0.71783 -0.64546 -0.58148 -0.48509 -0.45014 Alpha occ. eigenvalues -- -0.42818 -0.41168 -0.38311 -0.36924 -0.36346 Alpha occ. eigenvalues -- -0.35675 -0.35148 -0.34714 -0.34267 -0.34246 Alpha occ. eigenvalues -- -0.33584 -0.31453 Alpha virt. eigenvalues -- -0.06990 -0.05879 -0.01011 -0.00469 0.01253 Alpha virt. eigenvalues -- 0.05127 0.05324 0.08404 0.09076 0.13337 Alpha virt. eigenvalues -- 0.13881 0.14297 0.15836 0.19962 0.36426 Alpha virt. eigenvalues -- 0.40164 0.40645 0.43240 0.50436 0.53444 Alpha virt. eigenvalues -- 0.53993 0.55309 0.55529 0.57997 0.60913 Alpha virt. eigenvalues -- 0.62995 0.63965 0.64179 0.66175 0.67987 Alpha virt. eigenvalues -- 0.68389 0.71832 0.75644 0.76463 0.79315 Alpha virt. eigenvalues -- 0.79658 0.81376 0.83788 0.87929 0.99107 Alpha virt. eigenvalues -- 25.61524 25.79993 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 14.141221 -0.934027 0.371696 -1.336117 0.318047 0.332089 2 Al -0.934027 14.167564 0.360900 -1.362853 -0.021341 -0.019651 3 Br 0.371696 0.360900 36.801557 -2.634271 -0.044512 -0.060390 4 Br -1.336117 -1.362853 -2.634271 40.073589 -0.057049 -0.072228 5 Cl 0.318047 -0.021341 -0.044512 -0.057049 17.095682 -0.020015 6 Cl 0.332089 -0.019651 -0.060390 -0.072228 -0.020015 17.125622 7 Cl -0.026999 0.328289 -0.040793 -0.053733 0.000356 -0.000034 8 Cl -0.024250 0.338583 -0.055572 -0.067774 -0.000035 0.000145 7 8 1 Al -0.026999 -0.024250 2 Al 0.328289 0.338583 3 Br -0.040793 -0.055572 4 Br -0.053733 -0.067774 5 Cl 0.000356 -0.000035 6 Cl -0.000034 0.000145 7 Cl 17.091558 -0.028058 8 Cl -0.028058 17.122398 Mulliken atomic charges: 1 1 Al 0.158339 2 Al 0.142536 3 Br 0.301384 4 Br 0.510435 5 Cl -0.271131 6 Cl -0.285538 7 Cl -0.270587 8 Cl -0.285437 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.158339 2 Al 0.142536 3 Br 0.301384 4 Br 0.510435 5 Cl -0.271131 6 Cl -0.285538 7 Cl -0.270587 8 Cl -0.285437 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2884.7800 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3242 Y= -0.4604 Z= 1.0148 Tot= 1.1605 Quadrupole moment (field-independent basis, Debye-Ang): XX= -135.5304 YY= -124.9852 ZZ= -111.4424 XY= -0.0406 XZ= 0.0084 YZ= -0.3751 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5444 YY= -0.9992 ZZ= 12.5436 XY= -0.0406 XZ= 0.0084 YZ= -0.3751 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6641 YYY= -11.8636 ZZZ= 10.1620 XYY= 0.0585 XXY= 2.4172 XXZ= 13.8893 XZZ= -0.3561 YZZ= -1.8251 YYZ= 6.5993 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2366.7217 YYYY= -1197.8297 ZZZZ= -376.1903 XXXY= -0.6240 XXXZ= -1.4703 YYYX= 1.4113 YYYZ= -4.8109 ZZZX= -0.3134 ZZZY= -3.4555 XXYY= -633.8704 XXZZ= -421.9788 YYZZ= -256.6643 XXYZ= -4.7028 YYXZ= -0.4559 ZZXY= -0.0192 N-N= 2.346454610285D+03 E-N=-2.246403972403D+04 KE= 7.461987506597D+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 0.942719761 2.251534357 1.042120031 2 13 0.403337097 -2.571013630 -0.349923297 3 35 0.983034780 -0.444569253 1.149342324 4 35 -2.350274272 0.766878473 -1.870006510 5 17 -0.004763037 -0.010161358 0.012637005 6 17 0.013720143 -0.006082498 -0.002860205 7 17 -0.001413512 0.006416619 0.016121589 8 17 0.013639039 0.006997290 0.002569064 ------------------------------------------------------------------- Cartesian Forces: Max 2.571013630 RMS 1.041518256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 2.107991988 RMS 0.635969288 Search for a local minimum. Step number 1 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.12561 0.16292 0.17088 0.17088 0.17088 Eigenvalues --- 0.17088 0.17363 0.17406 0.17902 0.19345 Eigenvalues --- 0.21363 0.21578 0.25000 0.36385 0.56764 Eigenvalues --- 0.61921 6.08720 7.24005 RFO step: Lambda=-1.79599362D+00 EMin= 1.25609057D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.500 Iteration 1 RMS(Cart)= 0.05354017 RMS(Int)= 0.00027607 Iteration 2 RMS(Cart)= 0.00022826 RMS(Int)= 0.00017853 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00017853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21317 0.74140 0.00000 0.12404 0.12378 3.33695 R2 2.43765 2.10799 0.00000 0.13090 0.13113 2.56878 R3 4.23299 -0.01540 0.00000 -0.00391 -0.00391 4.22907 R4 4.23299 -0.01286 0.00000 -0.00327 -0.00327 4.22972 R5 3.22267 0.72765 0.00000 0.12233 0.12207 3.34474 R6 2.44427 2.07273 0.00000 0.13248 0.13272 2.57699 R7 4.23299 -0.01569 0.00000 -0.00399 -0.00399 4.22900 R8 4.23299 -0.01356 0.00000 -0.00344 -0.00344 4.22954 R9 3.57548 0.90780 0.00000 0.15543 0.15557 3.73105 A1 2.05330 0.03367 0.00000 -0.00460 -0.00457 2.04872 A2 2.01846 0.07970 0.00000 0.00008 0.00003 2.01849 A3 2.04853 0.11135 0.00000 0.00240 0.00234 2.05088 A4 2.02321 0.04115 0.00000 0.00296 0.00299 2.02620 A5 1.91943 -0.01248 0.00000 -0.00048 -0.00049 1.91894 A6 2.08442 0.03362 0.00000 -0.00505 -0.00502 2.07940 A7 2.05062 0.07899 0.00000 -0.00057 -0.00062 2.05000 A8 2.07971 0.11068 0.00000 0.00152 0.00147 2.08118 A9 2.05532 0.03840 0.00000 0.00205 0.00208 2.05740 A10 1.83331 -0.00711 0.00000 0.00128 0.00127 1.83459 A11 1.44585 0.93896 0.00000 0.01859 0.01800 1.46386 A12 2.11923 -0.34223 0.00000 -0.01831 -0.01777 2.10146 D1 -1.85620 0.08971 0.00000 -0.00195 -0.00199 -1.85819 D2 2.10937 -0.02094 0.00000 0.00397 0.00393 2.11330 D3 1.78591 -0.05799 0.00000 -0.00095 -0.00098 1.78493 D4 -2.17960 0.09666 0.00000 0.00445 0.00441 -2.17519 D5 1.88963 -0.09339 0.00000 0.00116 0.00120 1.89083 D6 -2.14191 0.02371 0.00000 -0.00313 -0.00309 -2.14500 D7 -1.81940 0.05887 0.00000 0.00138 0.00142 -1.81798 D8 2.21207 -0.09866 0.00000 -0.00475 -0.00471 2.20736 Item Value Threshold Converged? Maximum Force 2.107992 0.000450 NO RMS Force 0.635969 0.000300 NO Maximum Displacement 0.109824 0.001800 NO RMS Displacement 0.053388 0.001200 NO Predicted change in Energy=-7.536384D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.240319 2.451394 -0.240140 2 13 0 -1.488406 0.193061 -0.889867 3 35 0 -0.590667 0.953485 0.432472 4 35 0 -1.895888 1.493178 -0.947141 5 17 0 0.174380 3.775727 -1.359559 6 17 0 -2.492320 3.676348 1.153358 7 17 0 -0.359138 -0.675721 -2.615591 8 17 0 -3.008742 -1.357351 -0.347427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.362999 0.000000 3 Br 1.765838 1.769961 0.000000 4 Br 1.359338 1.363682 1.974387 0.000000 5 Cl 2.237930 3.977558 3.429536 3.109040 0.000000 6 Cl 2.238271 4.161238 3.398521 3.087727 3.665504 7 Cl 4.024686 2.237890 3.463900 3.138383 4.655926 8 Cl 4.200640 2.238177 3.434428 3.118272 6.124147 6 7 8 6 Cl 0.000000 7 Cl 6.139702 0.000000 8 Cl 5.277990 3.553813 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 -1.195489 0.016501 -0.057400 2 13 0 1.167436 0.001243 -0.046694 3 35 0 -0.024139 -0.164897 1.251500 4 35 0 -0.014132 -0.089637 -0.721427 5 17 0 -2.288717 1.964185 -0.197780 6 17 0 -2.627734 -1.683612 -0.318449 7 17 0 2.366535 1.885271 -0.190755 8 17 0 2.650163 -1.655372 -0.304743 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8007335 0.4529733 0.3613987 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 2283.7004595660 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=31150011. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7435.43738440 A.U. after 14 cycles Convg = 0.3635D-08 -V/T = 1.9968 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 0.751680872 1.763554503 0.829015389 2 13 0.325174368 -2.018647332 -0.266316016 3 35 0.793961111 -0.356740922 0.921366704 4 35 -1.888171916 0.613430880 -1.507929139 5 17 -0.005806817 -0.010444235 0.011380730 6 17 0.012656038 -0.007240868 -0.004526975 7 17 -0.002225475 0.007336144 0.015126386 8 17 0.012731820 0.008751827 0.001882922 ------------------------------------------------------------------- Cartesian Forces: Max 2.018647332 RMS 0.827570386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 1.674471144 RMS 0.502311973 Search for a local minimum. Step number 2 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.01D-01 DEPred=-7.54D-01 R= 1.06D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0036D-01 Trust test= 1.06D+00 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)= 0.08393020 RMS(Int)= 0.02857658 Iteration 2 RMS(Cart)= 0.02259204 RMS(Int)= 0.00098342 Iteration 3 RMS(Cart)= 0.00012952 RMS(Int)= 0.00098031 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00098031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33695 0.57748 0.24756 0.00000 0.24622 3.58317 R2 2.56878 1.67447 0.26226 0.00000 0.26346 2.83224 R3 4.22907 -0.01554 -0.00783 0.00000 -0.00783 4.22125 R4 4.22972 -0.01386 -0.00654 0.00000 -0.00654 4.22318 R5 3.34474 0.56809 0.24414 0.00000 0.24278 3.58752 R6 2.57699 1.64078 0.26543 0.00000 0.26662 2.84361 R7 4.22900 -0.01564 -0.00797 0.00000 -0.00797 4.22103 R8 4.22954 -0.01425 -0.00689 0.00000 -0.00689 4.22265 R9 3.73105 0.73352 0.31115 0.00000 0.31186 4.04292 A1 2.04872 0.02330 -0.00914 0.00000 -0.00894 2.03978 A2 2.01849 0.06000 0.00006 0.00000 -0.00025 2.01824 A3 2.05088 0.08262 0.00469 0.00000 0.00438 2.05525 A4 2.02620 0.02988 0.00598 0.00000 0.00618 2.03238 A5 1.91894 -0.00852 -0.00098 0.00000 -0.00105 1.91789 A6 2.07940 0.02247 -0.01003 0.00000 -0.00982 2.06959 A7 2.05000 0.05879 -0.00124 0.00000 -0.00149 2.04852 A8 2.08118 0.08158 0.00295 0.00000 0.00268 2.08387 A9 2.05740 0.02684 0.00417 0.00000 0.00439 2.06179 A10 1.83459 -0.00283 0.00255 0.00000 0.00249 1.83707 A11 1.46386 0.71098 0.03601 0.00000 0.03278 1.49664 A12 2.10146 -0.26936 -0.03555 0.00000 -0.03245 2.06901 D1 -1.85819 0.06641 -0.00399 0.00000 -0.00422 -1.86242 D2 2.11330 -0.01471 0.00786 0.00000 0.00765 2.12095 D3 1.78493 -0.04378 -0.00196 0.00000 -0.00217 1.78275 D4 -2.17519 0.07313 0.00881 0.00000 0.00859 -2.16661 D5 1.89083 -0.06989 0.00239 0.00000 0.00259 1.89341 D6 -2.14500 0.01718 -0.00618 0.00000 -0.00594 -2.15094 D7 -1.81798 0.04472 0.00283 0.00000 0.00306 -1.81492 D8 2.20736 -0.07509 -0.00942 0.00000 -0.00924 2.19812 Item Value Threshold Converged? Maximum Force 1.674471 0.000450 NO RMS Force 0.502312 0.000300 NO Maximum Displacement 0.216413 0.001800 NO RMS Displacement 0.105808 0.001200 NO Predicted change in Energy=-1.048481D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.239285 2.559810 -0.222343 2 13 0 -1.510129 0.092283 -0.932244 3 35 0 -0.554068 0.935061 0.474782 4 35 0 -1.975656 1.520966 -1.012805 5 17 0 0.197492 3.874652 -1.316268 6 17 0 -2.459878 3.781915 1.195753 7 17 0 -0.356974 -0.782694 -2.633400 8 17 0 -3.002599 -1.471872 -0.367368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.581860 0.000000 3 Br 1.896131 1.898434 0.000000 4 Br 1.498756 1.504772 2.139419 0.000000 5 Cl 2.233789 4.167704 3.523336 3.217841 0.000000 6 Cl 2.234812 4.363917 3.500926 3.197513 3.657932 7 Cl 4.214736 2.233670 3.556730 3.248586 4.871668 8 Cl 4.402813 2.234532 3.535230 3.229285 6.302882 6 7 8 6 Cl 0.000000 7 Cl 6.318249 0.000000 8 Cl 5.508191 3.550944 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 -1.304269 0.018934 -0.069127 2 13 0 1.277533 0.004984 -0.058852 3 35 0 -0.021525 -0.169226 1.314520 4 35 0 -0.014430 -0.096326 -0.823645 5 17 0 -2.399935 1.962802 -0.172599 6 17 0 -2.742439 -1.677118 -0.291525 7 17 0 2.471184 1.889826 -0.167720 8 17 0 2.765660 -1.647075 -0.280914 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7731308 0.4097897 0.3388972 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 2170.7880461480 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=31150157. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7436.56909239 A.U. after 13 cycles Convg = 0.9121D-08 -V/T = 1.9977 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 0.472315586 1.071678236 0.520992088 2 13 0.207946662 -1.233426026 -0.151180081 3 35 0.513443956 -0.227769376 0.587115193 4 35 -1.204542079 0.389281124 -0.973437917 5 17 -0.007161644 -0.010680601 0.009108293 6 17 0.010468468 -0.008859542 -0.006774192 7 17 -0.003270480 0.008623969 0.013187819 8 17 0.010799530 0.011152216 0.000988799 ------------------------------------------------------------------- Cartesian Forces: Max 1.233426026 RMS 0.518076567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 1.042527857 RMS 0.309944226 Search for a local minimum. Step number 3 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68194. Iteration 1 RMS(Cart)= 0.08541164 RMS(Int)= 0.10385595 Iteration 2 RMS(Cart)= 0.08040145 RMS(Int)= 0.02239091 Iteration 3 RMS(Cart)= 0.01381447 RMS(Int)= 0.00245043 Iteration 4 RMS(Cart)= 0.00012630 RMS(Int)= 0.00244923 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00244923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.58317 0.34574 0.41412 0.00000 0.41105 3.99422 R2 2.83224 1.04253 0.44312 0.00000 0.44581 3.27805 R3 4.22125 -0.01535 -0.01316 0.00000 -0.01316 4.20809 R4 4.22318 -0.01486 -0.01099 0.00000 -0.01099 4.21219 R5 3.58752 0.34167 0.40834 0.00000 0.40524 3.99276 R6 2.84361 1.01429 0.44844 0.00000 0.45111 3.29472 R7 4.22103 -0.01511 -0.01341 0.00000 -0.01341 4.20761 R8 4.22265 -0.01477 -0.01159 0.00000 -0.01159 4.21107 R9 4.04292 0.47857 0.52454 0.00000 0.52608 4.56900 A1 2.03978 0.00981 -0.01504 0.00000 -0.01448 2.02530 A2 2.01824 0.03317 -0.00042 0.00000 -0.00118 2.01706 A3 2.05525 0.04339 0.00736 0.00000 0.00661 2.06187 A4 2.03238 0.01477 0.01039 0.00000 0.01091 2.04328 A5 1.91789 -0.00253 -0.00177 0.00000 -0.00199 1.91590 A6 2.06959 0.00806 -0.01651 0.00000 -0.01590 2.05368 A7 2.04852 0.03134 -0.00250 0.00000 -0.00312 2.04539 A8 2.08387 0.04186 0.00451 0.00000 0.00388 2.08775 A9 2.06179 0.01161 0.00738 0.00000 0.00796 2.06975 A10 1.83707 0.00334 0.00418 0.00000 0.00399 1.84106 A11 1.49664 0.40220 0.05514 0.00000 0.04704 1.54369 A12 2.06901 -0.16797 -0.05458 0.00000 -0.04641 2.02260 D1 -1.86242 0.03609 -0.00710 0.00000 -0.00761 -1.87003 D2 2.12095 -0.00744 0.01287 0.00000 0.01228 2.13323 D3 1.78275 -0.02332 -0.00366 0.00000 -0.00427 1.77848 D4 -2.16661 0.04200 0.01444 0.00000 0.01392 -2.15269 D5 1.89341 -0.03908 0.00435 0.00000 0.00479 1.89821 D6 -2.15094 0.00950 -0.01000 0.00000 -0.00936 -2.16030 D7 -1.81492 0.02447 0.00515 0.00000 0.00579 -1.80913 D8 2.19812 -0.04386 -0.01554 0.00000 -0.01511 2.18301 Item Value Threshold Converged? Maximum Force 1.042528 0.000450 NO RMS Force 0.309944 0.000300 NO Maximum Displacement 0.355819 0.001800 NO RMS Displacement 0.175525 0.001200 NO Predicted change in Energy=-7.227104D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.235487 2.740239 -0.190308 2 13 0 -1.544290 -0.077097 -1.000801 3 35 0 -0.491346 0.904075 0.546083 4 35 0 -2.109116 1.567782 -1.123682 5 17 0 0.234560 4.038287 -1.245190 6 17 0 -2.407421 3.956161 1.264520 7 17 0 -0.354528 -0.959163 -2.663345 8 17 0 -2.993470 -1.660163 -0.401172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.947820 0.000000 3 Br 2.113650 2.112875 0.000000 4 Br 1.734668 1.743489 2.417810 0.000000 5 Cl 2.226824 4.490036 3.682239 3.407489 0.000000 6 Cl 2.228995 4.705724 3.674605 3.390700 3.644922 7 Cl 4.536251 2.226573 3.713597 3.440144 5.228068 8 Cl 4.743259 2.228402 3.705839 3.423993 6.603399 6 7 8 6 Cl 0.000000 7 Cl 6.618376 0.000000 8 Cl 5.887366 3.545821 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 -1.486201 0.022897 -0.085448 2 13 0 1.461577 0.010647 -0.075841 3 35 0 -0.017449 -0.174912 1.421587 4 35 0 -0.015052 -0.107468 -0.995281 5 17 0 -2.582558 1.960529 -0.133723 6 17 0 -2.932044 -1.665823 -0.247259 7 17 0 2.645108 1.895778 -0.132065 8 17 0 2.955237 -1.634764 -0.241305 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7247575 0.3498440 0.3053462 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 2010.8172810112 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=31150157. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7437.57780573 A.U. after 13 cycles Convg = 0.8212D-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 0.214261705 0.449722942 0.236062799 2 13 0.099039001 -0.526496139 -0.052014670 3 35 0.234024010 -0.101494130 0.260435766 4 35 -0.550854719 0.176442624 -0.453230724 5 17 -0.007832011 -0.010778701 0.006004894 6 17 0.007225202 -0.010412263 -0.008272649 7 17 -0.003663484 0.009914730 0.010363864 8 17 0.007800295 0.013100937 0.000650720 ------------------------------------------------------------------- Cartesian Forces: Max 0.550854719 RMS 0.229798612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.453930695 RMS 0.133436827 Search for a local minimum. Step number 4 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 1.00016. Iteration 1 RMS(Cart)= 0.08376603 RMS(Int)= 0.10415357 Iteration 2 RMS(Cart)= 0.08022536 RMS(Int)= 0.02317497 Iteration 3 RMS(Cart)= 0.01460326 RMS(Int)= 0.00239828 Iteration 4 RMS(Cart)= 0.00014956 RMS(Int)= 0.00239662 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00239662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99422 0.13393 0.41112 0.00000 0.40836 4.40258 R2 3.27805 0.45393 0.44588 0.00000 0.44827 3.72631 R3 4.20809 -0.01430 -0.01316 0.00000 -0.01316 4.19492 R4 4.21219 -0.01488 -0.01099 0.00000 -0.01099 4.20119 R5 3.99276 0.13325 0.40530 0.00000 0.40253 4.39528 R6 3.29472 0.43605 0.45118 0.00000 0.45355 3.74827 R7 4.20761 -0.01362 -0.01341 0.00000 -0.01341 4.19420 R8 4.21107 -0.01420 -0.01159 0.00000 -0.01159 4.19948 R9 4.56900 0.23047 0.52617 0.00000 0.52746 5.09645 A1 2.02530 -0.00031 -0.01449 0.00000 -0.01390 2.01140 A2 2.01706 0.01035 -0.00118 0.00000 -0.00191 2.01515 A3 2.06187 0.01208 0.00662 0.00000 0.00590 2.06777 A4 2.04328 0.00132 0.01091 0.00000 0.01143 2.05471 A5 1.91590 0.00410 -0.00199 0.00000 -0.00227 1.91363 A6 2.05368 -0.00240 -0.01591 0.00000 -0.01528 2.03840 A7 2.04539 0.00832 -0.00312 0.00000 -0.00373 2.04167 A8 2.08775 0.01015 0.00388 0.00000 0.00325 2.09100 A9 2.06975 -0.00149 0.00797 0.00000 0.00855 2.07830 A10 1.84106 0.00965 0.00399 0.00000 0.00375 1.84481 A11 1.54369 0.14961 0.04705 0.00000 0.03908 1.58277 A12 2.02260 -0.08012 -0.04641 0.00000 -0.03811 1.98449 D1 -1.87003 0.01349 -0.00761 0.00000 -0.00805 -1.87808 D2 2.13323 -0.00336 0.01228 0.00000 0.01163 2.14486 D3 1.77848 -0.00748 -0.00427 0.00000 -0.00494 1.77354 D4 -2.15269 0.01621 0.01392 0.00000 0.01346 -2.13923 D5 1.89821 -0.01594 0.00479 0.00000 0.00519 1.90339 D6 -2.16030 0.00520 -0.00936 0.00000 -0.00868 -2.16897 D7 -1.80913 0.00887 0.00579 0.00000 0.00648 -1.80265 D8 2.18301 -0.01793 -0.01512 0.00000 -0.01474 2.16827 Item Value Threshold Converged? Maximum Force 0.453931 0.000450 NO RMS Force 0.133437 0.000300 NO Maximum Displacement 0.347874 0.001800 NO RMS Displacement 0.173181 0.001200 NO Predicted change in Energy=-2.208745D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.229690 2.918770 -0.156144 2 13 0 -1.576133 -0.246384 -1.066615 3 35 0 -0.427227 0.873031 0.617622 4 35 0 -2.241399 1.614620 -1.235008 5 17 0 0.269657 4.199396 -1.175815 6 17 0 -2.357147 4.127272 1.330757 7 17 0 -0.353494 -1.132335 -2.693365 8 17 0 -2.985666 -1.844250 -0.435328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.311673 0.000000 3 Br 2.329745 2.325882 0.000000 4 Br 1.971880 1.983500 2.696927 0.000000 5 Cl 2.219858 4.814958 3.842755 3.604160 0.000000 6 Cl 2.223177 5.048390 3.850096 3.593045 3.631557 7 Cl 4.859697 2.219475 3.871636 3.638235 5.578407 8 Cl 5.084069 2.222270 3.877877 3.627287 6.904426 6 7 8 6 Cl 0.000000 7 Cl 6.918934 0.000000 8 Cl 6.258848 3.540322 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 -1.667117 0.026458 -0.098481 2 13 0 1.644526 0.015563 -0.089471 3 35 0 -0.013653 -0.177980 1.530007 4 35 0 -0.015779 -0.119156 -1.166277 5 17 0 -2.761251 1.957944 -0.099502 6 17 0 -3.118254 -1.654530 -0.203342 7 17 0 2.816856 1.900127 -0.100713 8 17 0 3.140519 -1.623926 -0.201571 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6756392 0.3020609 0.2763316 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 1878.8397728318 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=31150157. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.00026689 A.U. after 13 cycles Convg = 0.8126D-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 0.096005533 0.171982493 0.105141705 2 13 0.049335749 -0.210457628 -0.009368013 3 35 0.097051910 -0.040851374 0.103527242 4 35 -0.241374165 0.076789408 -0.203323796 5 17 -0.007526164 -0.010850723 0.003397649 6 17 0.004522538 -0.011179922 -0.008341641 7 17 -0.003227926 0.010825215 0.007967602 8 17 0.005212525 0.013742531 0.000999251 ------------------------------------------------------------------- Cartesian Forces: Max 0.241374165 RMS 0.096776706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.181923756 RMS 0.053736478 Search for a local minimum. Step number 5 out of a maximum of 39 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 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 1.00014. Iteration 1 RMS(Cart)= 0.08275411 RMS(Int)= 0.10439184 Iteration 2 RMS(Cart)= 0.08025454 RMS(Int)= 0.02398736 Iteration 3 RMS(Cart)= 0.01567542 RMS(Int)= 0.00182369 Iteration 4 RMS(Cart)= 0.00017048 RMS(Int)= 0.00182087 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00182087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.40258 0.03717 0.40842 0.00000 0.40649 4.80907 R2 3.72631 0.18192 0.44833 0.00000 0.44999 4.17630 R3 4.19492 -0.01291 -0.01317 0.00000 -0.01317 4.18176 R4 4.20119 -0.01395 -0.01100 0.00000 -0.01100 4.19020 R5 4.39528 0.03710 0.40258 0.00000 0.40065 4.79593 R6 3.74827 0.17169 0.45362 0.00000 0.45527 4.20355 R7 4.19420 -0.01194 -0.01342 0.00000 -0.01342 4.18078 R8 4.19948 -0.01290 -0.01159 0.00000 -0.01159 4.18789 R9 5.09645 0.11263 0.52753 0.00000 0.52834 5.62480 A1 2.01140 -0.00416 -0.01390 0.00000 -0.01344 1.99796 A2 2.01515 0.00052 -0.00191 0.00000 -0.00247 2.01268 A3 2.06777 -0.00066 0.00590 0.00000 0.00535 2.07312 A4 2.05471 -0.00510 0.01143 0.00000 0.01182 2.06653 A5 1.91363 0.00871 -0.00227 0.00000 -0.00256 1.91107 A6 2.03840 -0.00609 -0.01528 0.00000 -0.01480 2.02360 A7 2.04167 -0.00134 -0.00373 0.00000 -0.00419 2.03748 A8 2.09100 -0.00266 0.00325 0.00000 0.00276 2.09376 A9 2.07830 -0.00750 0.00855 0.00000 0.00899 2.08729 A10 1.84481 0.01372 0.00375 0.00000 0.00350 1.84831 A11 1.58277 0.04958 0.03909 0.00000 0.03298 1.61575 A12 1.98449 -0.04401 -0.03811 0.00000 -0.03165 1.95284 D1 -1.87808 0.00643 -0.00805 0.00000 -0.00834 -1.88642 D2 2.14486 -0.00292 0.01163 0.00000 0.01109 2.15596 D3 1.77354 -0.00160 -0.00494 0.00000 -0.00550 1.76804 D4 -2.13923 0.00592 0.01346 0.00000 0.01314 -2.12609 D5 1.90339 -0.00852 0.00519 0.00000 0.00547 1.90886 D6 -2.16897 0.00467 -0.00868 0.00000 -0.00812 -2.17710 D7 -1.80265 0.00306 0.00648 0.00000 0.00704 -1.79561 D8 2.16827 -0.00750 -0.01474 0.00000 -0.01447 2.15380 Item Value Threshold Converged? Maximum Force 0.181924 0.000450 NO RMS Force 0.053736 0.000300 NO Maximum Displacement 0.341875 0.001800 NO RMS Displacement 0.171421 0.001200 NO Predicted change in Energy=-5.948838D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.222402 3.095837 -0.120285 2 13 0 -1.606232 -0.415619 -1.130261 3 35 0 -0.361840 0.841912 0.689362 4 35 0 -2.372362 1.661450 -1.346760 5 17 0 0.303077 4.358683 -1.107718 6 17 0 -2.308628 4.296071 1.395046 7 17 0 -0.353732 -1.303051 -2.723470 8 17 0 -2.978980 -2.025163 -0.469809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.673922 0.000000 3 Br 2.544852 2.537897 0.000000 4 Br 2.210004 2.224420 2.976514 0.000000 5 Cl 2.212892 5.141977 4.004908 3.806597 0.000000 6 Cl 2.217358 5.391712 4.027305 3.802998 3.617837 7 Cl 5.184725 2.212376 4.030925 3.841675 5.924296 8 Cl 5.425161 2.216138 4.051323 3.837727 7.206408 6 7 8 6 Cl 0.000000 7 Cl 7.220385 0.000000 8 Cl 6.624579 3.534453 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 -1.847253 0.029325 -0.109075 2 13 0 1.826646 0.019607 -0.100593 3 35 0 -0.010051 -0.175927 1.639876 4 35 0 -0.016579 -0.133742 -1.336332 5 17 0 -2.937177 1.954836 -0.072160 6 17 0 -3.301822 -1.643573 -0.157188 7 17 0 2.986893 1.903174 -0.075938 8 17 0 3.322692 -1.614303 -0.159323 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6273094 0.2633628 0.2510779 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 1767.5545474742 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=31150171. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.15324267 A.U. after 13 cycles Convg = 0.8954D-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 0.041148799 0.048920728 0.044312551 2 13 0.026025353 -0.069474071 0.008005554 3 35 0.031925573 -0.012681455 0.030418283 4 35 -0.095165101 0.030352853 -0.083423989 5 17 -0.006719299 -0.010657720 0.001144069 6 17 0.002241115 -0.011371745 -0.007775592 7 17 -0.002431163 0.011292503 0.005790633 8 17 0.002974723 0.013618907 0.001528492 ------------------------------------------------------------------- Cartesian Forces: Max 0.095165101 RMS 0.036158892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.056771817 RMS 0.019899904 Search for a local minimum. Step number 6 out of a maximum of 39 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. Linear search step of 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 1.00008. Iteration 1 RMS(Cart)= 0.08216787 RMS(Int)= 0.10456121 Iteration 2 RMS(Cart)= 0.08043997 RMS(Int)= 0.02471179 Iteration 3 RMS(Cart)= 0.01663837 RMS(Int)= 0.00141292 Iteration 4 RMS(Cart)= 0.00018423 RMS(Int)= 0.00140865 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00140865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.80907 -0.00565 0.40653 0.00000 0.40516 5.21423 R2 4.17630 0.05673 0.45003 0.00000 0.45122 4.62752 R3 4.18176 -0.01122 -0.01317 0.00000 -0.01317 4.16859 R4 4.19020 -0.01257 -0.01100 0.00000 -0.01100 4.17920 R5 4.79593 -0.00592 0.40068 0.00000 0.39931 5.19524 R6 4.20355 0.05159 0.45531 0.00000 0.45650 4.66004 R7 4.18078 -0.01008 -0.01342 0.00000 -0.01342 4.16737 R8 4.18789 -0.01128 -0.01159 0.00000 -0.01159 4.17630 R9 5.62480 0.05677 0.52838 0.00000 0.52890 6.15370 A1 1.99796 -0.00548 -0.01344 0.00000 -0.01308 1.98488 A2 2.01268 -0.00366 -0.00247 0.00000 -0.00292 2.00976 A3 2.07312 -0.00605 0.00535 0.00000 0.00490 2.07802 A4 2.06653 -0.00825 0.01182 0.00000 0.01211 2.07864 A5 1.91107 0.01195 -0.00256 0.00000 -0.00284 1.90822 A6 2.02360 -0.00711 -0.01480 0.00000 -0.01443 2.00917 A7 2.03748 -0.00525 -0.00419 0.00000 -0.00456 2.03292 A8 2.09376 -0.00794 0.00276 0.00000 0.00234 2.09610 A9 2.08729 -0.01028 0.00899 0.00000 0.00931 2.09660 A10 1.84831 0.01637 0.00350 0.00000 0.00326 1.85157 A11 1.61575 0.00999 0.03299 0.00000 0.02822 1.64397 A12 1.95284 -0.02769 -0.03165 0.00000 -0.02659 1.92625 D1 -1.88642 0.00496 -0.00834 0.00000 -0.00854 -1.89496 D2 2.15596 -0.00373 0.01109 0.00000 0.01064 2.16660 D3 1.76804 0.00025 -0.00550 0.00000 -0.00596 1.76208 D4 -2.12609 0.00189 0.01314 0.00000 0.01291 -2.11318 D5 1.90886 -0.00678 0.00547 0.00000 0.00567 1.91453 D6 -2.17710 0.00542 -0.00812 0.00000 -0.00767 -2.18477 D7 -1.79561 0.00116 0.00704 0.00000 0.00749 -1.78812 D8 2.15380 -0.00335 -0.01448 0.00000 -0.01429 2.13951 Item Value Threshold Converged? Maximum Force 0.056772 0.000450 NO RMS Force 0.019900 0.000300 NO Maximum Displacement 0.337256 0.001800 NO RMS Displacement 0.170069 0.001200 NO Predicted change in Energy=-1.258364D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.213990 3.271759 -0.083035 2 13 0 -1.635008 -0.584837 -1.192154 3 35 0 -0.295297 0.810723 0.761230 4 35 0 -2.501964 1.708264 -1.458941 5 17 0 0.335047 4.516615 -1.040593 6 17 0 -2.261533 4.463115 1.457817 7 17 0 -0.355117 -1.471888 -2.753647 8 17 0 -2.973237 -2.203631 -0.504571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 4.034940 0.000000 3 Br 2.759254 2.749204 0.000000 4 Br 2.448778 2.465989 3.256397 0.000000 5 Cl 2.205924 5.470732 4.168638 4.013788 0.000000 6 Cl 2.211538 5.735565 4.206101 4.019265 3.603768 7 Cl 5.511081 2.205276 4.191450 4.049516 6.266821 8 Cl 5.766502 2.210005 4.226103 4.054114 7.509579 6 7 8 6 Cl 0.000000 7 Cl 7.522972 0.000000 8 Cl 6.985915 3.528221 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.026791 0.030478 -0.118045 2 13 0 2.008131 0.021893 -0.109979 3 35 0 -0.006585 -0.154513 1.752257 4 35 0 -0.017438 -0.164049 -1.504108 5 17 0 -3.111066 1.950836 -0.066327 6 17 0 -3.483324 -1.633531 -0.096007 7 17 0 3.155583 1.904753 -0.072124 8 17 0 3.502535 -1.606240 -0.102066 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5808386 0.2315930 0.2289749 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 1672.1320219460 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=31150192. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.18463794 A.U. after 13 cycles Convg = 0.9272D-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 0.016244931 -0.003128902 0.016781159 2 13 0.015137739 -0.008988983 0.014386720 3 35 0.001563711 0.000049395 -0.002794506 4 35 -0.027304559 0.009071129 -0.026661094 5 17 -0.005576729 -0.010152569 -0.000775818 6 17 0.000315825 -0.011160954 -0.006846313 7 17 -0.001425050 0.011314428 0.003789085 8 17 0.001044132 0.012996455 0.002120767 ------------------------------------------------------------------- Cartesian Forces: Max 0.027304559 RMS 0.011630305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.029569483 RMS 0.011676412 Search for a local minimum. Step number 7 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07529 0.11975 0.16455 0.17088 0.17088 Eigenvalues --- 0.17088 0.17104 0.17741 0.17767 0.18212 Eigenvalues --- 0.19253 0.21331 0.21457 0.25002 0.46017 Eigenvalues --- 0.63421 1.17642 7.31263 RFO step: Lambda=-1.18333234D-02 EMin= 7.52879593D-02 Quartic linear search produced a step of -0.04591. Iteration 1 RMS(Cart)= 0.08429359 RMS(Int)= 0.00115551 Iteration 2 RMS(Cart)= 0.00131067 RMS(Int)= 0.00012562 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00012562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.21423 -0.02319 -0.01860 -0.04028 -0.05887 5.15537 R2 4.62752 0.00144 -0.02071 -0.00229 -0.02297 4.60455 R3 4.16859 -0.00931 0.00060 -0.05127 -0.05066 4.11793 R4 4.17920 -0.01093 0.00050 -0.06011 -0.05960 4.11960 R5 5.19524 -0.02384 -0.01833 -0.04179 -0.06009 5.13516 R6 4.66004 -0.00060 -0.02096 -0.00259 -0.02350 4.63654 R7 4.16737 -0.00806 0.00062 -0.04446 -0.04385 4.12352 R8 4.17630 -0.00949 0.00053 -0.05226 -0.05173 4.12458 R9 6.15370 0.02957 -0.02428 0.06666 0.04228 6.19597 A1 1.98488 -0.00572 0.00060 -0.01340 -0.01268 1.97219 A2 2.00976 -0.00531 0.00013 -0.01605 -0.01576 1.99400 A3 2.07802 -0.00825 -0.00022 -0.03424 -0.03461 2.04341 A4 2.07864 -0.00967 -0.00056 -0.03894 -0.03960 2.03904 A5 1.90822 0.01419 0.00013 0.06074 0.06071 1.96893 A6 2.00917 -0.00706 0.00066 -0.01843 -0.01769 1.99148 A7 2.03292 -0.00662 0.00021 -0.02097 -0.02069 2.01223 A8 2.09610 -0.00995 -0.00011 -0.04193 -0.04218 2.05392 A9 2.09660 -0.01138 -0.00043 -0.04653 -0.04709 2.04951 A10 1.85157 0.01803 -0.00015 0.07817 0.07789 1.92947 A11 1.64397 -0.00450 -0.00130 -0.01275 -0.01436 1.62961 A12 1.92625 -0.01926 0.00122 -0.03820 -0.03721 1.88904 D1 -1.89496 0.00533 0.00039 0.03135 0.03174 -1.86322 D2 2.16660 -0.00486 -0.00049 -0.02859 -0.02911 2.13749 D3 1.76208 0.00043 0.00027 -0.00253 -0.00246 1.75962 D4 -2.11318 0.00067 -0.00059 0.00361 0.00325 -2.10994 D5 1.91453 -0.00694 -0.00026 -0.03956 -0.03978 1.87475 D6 -2.18477 0.00645 0.00035 0.03707 0.03739 -2.14738 D7 -1.78812 0.00089 -0.00034 0.00849 0.00828 -1.77984 D8 2.13951 -0.00199 0.00066 -0.00962 -0.00910 2.13041 Item Value Threshold Converged? Maximum Force 0.029569 0.000450 NO RMS Force 0.011676 0.000300 NO Maximum Displacement 0.226386 0.001800 NO RMS Displacement 0.084381 0.001200 NO Predicted change in Energy=-6.195735D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.204058 3.229567 -0.084228 2 13 0 -1.616326 -0.557751 -1.172621 3 35 0 -0.288634 0.804932 0.767647 4 35 0 -2.510390 1.707915 -1.468139 5 17 0 0.326981 4.413911 -1.085124 6 17 0 -2.290198 4.359260 1.431187 7 17 0 -0.327949 -1.352089 -2.744421 8 17 0 -2.990524 -2.095625 -0.458195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.962113 0.000000 3 Br 2.728103 2.717409 0.000000 4 Br 2.436624 2.453554 3.278768 0.000000 5 Cl 2.179115 5.338682 4.103227 3.939517 0.000000 6 Cl 2.179998 5.604544 4.132771 3.934998 3.631037 7 Cl 5.369894 2.182073 4.121760 3.969329 6.035641 8 Cl 5.629297 2.182632 4.149233 3.964522 7.333004 6 7 8 6 Cl 0.000000 7 Cl 7.342046 0.000000 8 Cl 6.762083 3.587336 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 -1.987814 0.032770 -0.099534 2 13 0 1.974284 0.026526 -0.090461 3 35 0 -0.003960 -0.152735 1.763919 4 35 0 -0.014269 -0.165360 -1.514808 5 17 0 -3.001292 1.961708 -0.074994 6 17 0 -3.373589 -1.650088 -0.102450 7 17 0 3.034281 1.933818 -0.081153 8 17 0 3.388476 -1.635881 -0.108989 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5700868 0.2433733 0.2399252 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 1692.1728013736 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=31150192. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.19495552 A.U. after 11 cycles Convg = 0.7313D-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 0.014469000 -0.009459198 0.013890989 2 13 0.014721825 -0.002350408 0.015244999 3 35 0.001240013 0.000230546 -0.003041124 4 35 -0.026804699 0.008753770 -0.025903747 5 17 -0.001088885 -0.005288617 -0.002319022 6 17 -0.002001554 -0.005709690 -0.001484141 7 17 0.000668128 0.007029061 0.000889828 8 17 -0.001203828 0.006794536 0.002722219 ------------------------------------------------------------------- Cartesian Forces: Max 0.026804699 RMS 0.010413197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026728648 RMS 0.009634517 Search for a local minimum. Step number 8 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.03D-02 DEPred=-6.20D-03 R= 1.67D+00 SS= 1.41D+00 RLast= 2.12D-01 DXNew= 8.4853D-01 6.3582D-01 Trust test= 1.67D+00 RLast= 2.12D-01 DXMaxT set to 6.36D-01 ITU= 1 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06478 0.07911 0.11959 0.16517 0.17088 Eigenvalues --- 0.17088 0.17093 0.17768 0.18297 0.18329 Eigenvalues --- 0.19362 0.20219 0.21539 0.24990 0.34337 Eigenvalues --- 0.63451 1.17306 7.31355 RFO step: Lambda=-6.31170628D-03 EMin= 6.47768413D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.20897800 RMS(Int)= 0.00734267 Iteration 2 RMS(Cart)= 0.00858950 RMS(Int)= 0.00152288 Iteration 3 RMS(Cart)= 0.00001931 RMS(Int)= 0.00152284 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00152284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.15537 -0.02117 -0.11773 -0.02584 -0.14384 5.01153 R2 4.60455 0.00408 -0.04593 0.02520 -0.02001 4.58454 R3 4.11793 -0.00257 -0.10132 0.04646 -0.05486 4.06307 R4 4.11960 -0.00299 -0.11921 0.05511 -0.06410 4.05550 R5 5.13516 -0.02172 -0.12017 -0.02817 -0.14855 4.98661 R6 4.63654 0.00199 -0.04700 0.02509 -0.02113 4.61542 R7 4.12352 -0.00281 -0.08769 0.03055 -0.05714 4.06638 R8 4.12458 -0.00314 -0.10345 0.03880 -0.06466 4.05992 R9 6.19597 0.02673 0.08455 0.10774 0.19158 6.38755 A1 1.97219 -0.00492 -0.02536 -0.01691 -0.04059 1.93161 A2 1.99400 -0.00426 -0.03153 -0.01589 -0.04576 1.94824 A3 2.04341 -0.00638 -0.06921 -0.02045 -0.09067 1.95274 A4 2.03904 -0.00737 -0.07919 -0.02111 -0.10065 1.93839 A5 1.96893 0.01071 0.12141 0.03657 0.15647 2.12540 A6 1.99148 -0.00581 -0.03537 -0.01849 -0.05222 1.93926 A7 2.01223 -0.00513 -0.04138 -0.01743 -0.05739 1.95484 A8 2.05392 -0.00749 -0.08437 -0.02229 -0.10764 1.94628 A9 2.04951 -0.00851 -0.09417 -0.02306 -0.11771 1.93181 A10 1.92947 0.01317 0.15579 0.04085 0.19532 2.12479 A11 1.62961 -0.00337 -0.02872 -0.01293 -0.04656 1.58305 A12 1.88904 -0.01773 -0.07442 -0.04640 -0.12146 1.76758 D1 -1.86322 0.00361 0.06348 0.01209 0.07559 -1.78763 D2 2.13749 -0.00315 -0.05822 -0.00962 -0.06848 2.06901 D3 1.75962 0.00042 -0.00492 -0.00197 -0.00946 1.75017 D4 -2.10994 0.00074 0.00649 0.00633 0.01536 -2.09458 D5 1.87475 -0.00459 -0.07955 -0.01365 -0.09311 1.78164 D6 -2.14738 0.00410 0.07478 0.01137 0.08653 -2.06084 D7 -1.77984 0.00039 0.01657 0.00364 0.02261 -1.75723 D8 2.13041 -0.00154 -0.01820 -0.00786 -0.02827 2.10214 Item Value Threshold Converged? Maximum Force 0.026729 0.000450 NO RMS Force 0.009635 0.000300 NO Maximum Displacement 0.566782 0.001800 NO RMS Displacement 0.211406 0.001200 NO Predicted change in Energy=-1.447283D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.182722 3.116288 -0.091368 2 13 0 -1.571143 -0.482584 -1.123370 3 35 0 -0.265478 0.787703 0.785784 4 35 0 -2.557481 1.716567 -1.518415 5 17 0 0.331645 4.156573 -1.208221 6 17 0 -2.372939 4.107723 1.393923 7 17 0 -0.247116 -1.052161 -2.721158 8 17 0 -3.035865 -1.839988 -0.331069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.764011 0.000000 3 Br 2.651987 2.638800 0.000000 4 Br 2.426035 2.442373 3.380148 0.000000 5 Cl 2.150084 5.014936 3.960038 3.794325 0.000000 6 Cl 2.146078 5.296278 3.979165 3.772718 3.753441 7 Cl 5.016684 2.151834 3.960314 3.801345 5.454801 8 Cl 5.296816 2.148417 3.978337 3.779910 6.933128 6 7 8 6 Cl 0.000000 7 Cl 6.933788 0.000000 8 Cl 6.228188 3.756369 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 -1.881658 0.036923 -0.053048 2 13 0 1.882337 0.037096 -0.041726 3 35 0 0.004046 -0.127645 1.804390 4 35 0 -0.005620 -0.184393 -1.575267 5 17 0 -2.726301 2.013492 -0.104180 6 17 0 -3.113826 -1.719851 -0.087039 7 17 0 2.728494 2.014325 -0.112229 8 17 0 3.114355 -1.722137 -0.095802 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5324668 0.2740813 0.2681853 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1731.8771003803 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=31150171. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.21101397 A.U. after 13 cycles Convg = 0.7578D-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 0.010365533 -0.014534852 0.008784835 2 13 0.011725835 0.006183035 0.014141627 3 35 -0.000199136 0.001020526 -0.003775235 4 35 -0.022175143 0.007183281 -0.021053397 5 17 0.004208728 0.002092023 -0.002827183 6 17 -0.003589971 0.002477884 0.005123934 7 17 0.003504975 -0.000904503 -0.003341269 8 17 -0.003840821 -0.003517394 0.002946688 ------------------------------------------------------------------- Cartesian Forces: Max 0.022175143 RMS 0.008918485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016678755 RMS 0.006298080 Search for a local minimum. Step number 9 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.61D-02 DEPred=-1.45D-02 R= 1.11D+00 SS= 1.41D+00 RLast= 5.06D-01 DXNew= 1.0693D+00 1.5184D+00 Trust test= 1.11D+00 RLast= 5.06D-01 DXMaxT set to 1.07D+00 ITU= 1 1 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05880 0.07701 0.11910 0.16675 0.17088 Eigenvalues --- 0.17088 0.17096 0.17932 0.18528 0.18736 Eigenvalues --- 0.19599 0.20934 0.21717 0.24983 0.32042 Eigenvalues --- 0.63524 1.17501 7.31559 RFO step: Lambda=-3.71594181D-03 EMin= 5.88047882D-02 Quartic linear search produced a step of 0.46742. Iteration 1 RMS(Cart)= 0.11387567 RMS(Int)= 0.00239043 Iteration 2 RMS(Cart)= 0.00309083 RMS(Int)= 0.00121869 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00121869 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00121869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.01153 -0.01459 -0.06723 -0.00851 -0.07606 4.93547 R2 4.58454 0.00919 -0.00935 0.03342 0.02469 4.60923 R3 4.06307 0.00544 -0.02564 0.03208 0.00644 4.06951 R4 4.05550 0.00668 -0.02996 0.04006 0.01010 4.06559 R5 4.98661 -0.01462 -0.06943 -0.00977 -0.07953 4.90707 R6 4.61542 0.00747 -0.00988 0.03354 0.02428 4.63970 R7 4.06638 0.00488 -0.02671 0.03087 0.00416 4.07054 R8 4.05992 0.00593 -0.03022 0.03746 0.00723 4.06715 R9 6.38755 0.01668 0.08955 0.09086 0.18002 6.56757 A1 1.93161 -0.00259 -0.01897 -0.01217 -0.02973 1.90188 A2 1.94824 -0.00159 -0.02139 -0.01011 -0.03030 1.91794 A3 1.95274 -0.00092 -0.04238 -0.00284 -0.04554 1.90720 A4 1.93839 -0.00067 -0.04705 0.00024 -0.04650 1.89189 A5 2.12540 0.00117 0.07314 0.00712 0.07938 2.20479 A6 1.93926 -0.00267 -0.02441 -0.01292 -0.03578 1.90348 A7 1.95484 -0.00162 -0.02682 -0.01071 -0.03625 1.91858 A8 1.94628 -0.00095 -0.05031 -0.00341 -0.05393 1.89234 A9 1.93181 -0.00077 -0.05502 -0.00051 -0.05517 1.87663 A10 2.12479 0.00125 0.09130 0.00922 0.09965 2.22444 A11 1.58305 -0.00018 -0.02176 -0.00878 -0.03467 1.54838 A12 1.76758 -0.01175 -0.05677 -0.03278 -0.08947 1.67810 D1 -1.78763 -0.00119 0.03533 -0.00658 0.02893 -1.75869 D2 2.06901 0.00140 -0.03201 0.00589 -0.02691 2.04210 D3 1.75017 0.00070 -0.00442 0.00003 -0.00633 1.74384 D4 -2.09458 0.00078 0.00718 0.00806 0.01694 -2.07764 D5 1.78164 0.00125 -0.04352 0.00618 -0.03760 1.74404 D6 -2.06084 -0.00149 0.04045 -0.00531 0.03595 -2.02490 D7 -1.75723 -0.00070 0.01057 0.00088 0.01353 -1.74371 D8 2.10214 -0.00077 -0.01321 -0.00880 -0.02381 2.07833 Item Value Threshold Converged? Maximum Force 0.016679 0.000450 NO RMS Force 0.006298 0.000300 NO Maximum Displacement 0.296966 0.001800 NO RMS Displacement 0.115504 0.001200 NO Predicted change in Energy=-3.860355D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.177827 3.049458 -0.101960 2 13 0 -1.551612 -0.432811 -1.099045 3 35 0 -0.249453 0.778321 0.793164 4 35 0 -2.607167 1.732147 -1.575354 5 17 0 0.349097 4.017502 -1.271967 6 17 0 -2.415261 3.975259 1.394788 7 17 0 -0.191786 -0.895013 -2.704383 8 17 0 -3.057090 -1.714742 -0.249138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.641440 0.000000 3 Br 2.611740 2.596712 0.000000 4 Br 2.439100 2.455221 3.475410 0.000000 5 Cl 2.153491 4.842301 3.887843 3.748918 0.000000 6 Cl 2.151420 5.137720 3.908079 3.726945 3.841229 7 Cl 4.827394 2.154036 3.877656 3.743094 5.145598 8 Cl 5.123562 2.152244 3.896740 3.720528 6.745882 6 7 8 6 Cl 0.000000 7 Cl 6.742893 0.000000 8 Cl 5.957394 3.861367 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 -1.816447 0.037206 -0.031709 2 13 0 1.824970 0.041609 -0.019262 3 35 0 0.008830 -0.099605 1.831308 4 35 0 -0.000752 -0.202877 -1.642554 5 17 0 -2.580693 2.048733 -0.116597 6 17 0 -2.982358 -1.770827 -0.048290 7 17 0 2.564880 2.061756 -0.126072 8 17 0 2.975023 -1.777176 -0.058675 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5061489 0.2902495 0.2835998 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 1744.9660784692 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=31150171. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.21607297 A.U. after 12 cycles Convg = 0.6690D-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 0.007145460 -0.011298114 0.006800476 2 13 0.008025134 0.005709463 0.010961098 3 35 -0.001285592 0.001546622 -0.003945400 4 35 -0.016385380 0.005449649 -0.015640274 5 17 0.003336741 0.003305612 -0.000930715 6 17 -0.001314711 0.003453743 0.004038099 7 17 0.002348509 -0.003286366 -0.002564498 8 17 -0.001870160 -0.004880609 0.001281214 ------------------------------------------------------------------- Cartesian Forces: Max 0.016385380 RMS 0.006798432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009805427 RMS 0.004843208 Search for a local minimum. Step number 10 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -5.06D-03 DEPred=-3.86D-03 R= 1.31D+00 SS= 1.41D+00 RLast= 3.02D-01 DXNew= 1.7984D+00 9.0646D-01 Trust test= 1.31D+00 RLast= 3.02D-01 DXMaxT set to 1.07D+00 ITU= 1 1 1 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04650 0.08457 0.11891 0.16733 0.17087 Eigenvalues --- 0.17088 0.17089 0.18163 0.18796 0.19079 Eigenvalues --- 0.19729 0.19853 0.21723 0.24959 0.26520 Eigenvalues --- 0.63558 1.14635 7.31539 RFO step: Lambda=-2.27960005D-03 EMin= 4.65048916D-02 Quartic linear search produced a step of 0.58365. Iteration 1 RMS(Cart)= 0.06023309 RMS(Int)= 0.00104785 Iteration 2 RMS(Cart)= 0.00160450 RMS(Int)= 0.00065555 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00065555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.93547 -0.00981 -0.04439 0.00722 -0.03746 4.89801 R2 4.60923 0.00967 0.01441 0.03705 0.05187 4.66110 R3 4.06951 0.00436 0.00376 0.01654 0.02030 4.08981 R4 4.06559 0.00505 0.00589 0.01827 0.02416 4.08975 R5 4.90707 -0.00935 -0.04642 0.00713 -0.03960 4.86747 R6 4.63970 0.00848 0.01417 0.03733 0.05189 4.69158 R7 4.07054 0.00410 0.00243 0.01743 0.01985 4.09039 R8 4.06715 0.00472 0.00422 0.01909 0.02331 4.09046 R9 6.56757 0.00929 0.10507 0.06871 0.17365 6.74123 A1 1.90188 -0.00110 -0.01735 -0.00621 -0.02300 1.87888 A2 1.91794 -0.00021 -0.01768 -0.00370 -0.02121 1.89673 A3 1.90720 0.00169 -0.02658 0.01153 -0.01499 1.89221 A4 1.89189 0.00256 -0.02714 0.01749 -0.00903 1.88286 A5 2.20479 -0.00345 0.04633 -0.01893 0.02706 2.23185 A6 1.90348 -0.00086 -0.02088 -0.00552 -0.02574 1.87774 A7 1.91858 0.00007 -0.02116 -0.00288 -0.02375 1.89484 A8 1.89234 0.00216 -0.03148 0.01408 -0.01722 1.87512 A9 1.87663 0.00301 -0.03220 0.02022 -0.01126 1.86537 A10 2.22444 -0.00440 0.05816 -0.02282 0.03500 2.25944 A11 1.54838 0.00148 -0.02023 -0.00278 -0.02553 1.52285 A12 1.67810 -0.00702 -0.05222 -0.01782 -0.06933 1.60878 D1 -1.75869 -0.00326 0.01689 -0.02107 -0.00396 -1.76265 D2 2.04210 0.00320 -0.01570 0.01716 0.00067 2.04277 D3 1.74384 0.00125 -0.00370 0.00518 0.00075 1.74459 D4 -2.07764 0.00041 0.00989 0.00611 0.01632 -2.06132 D5 1.74404 0.00378 -0.02195 0.02379 0.00152 1.74556 D6 -2.02490 -0.00378 0.02098 -0.02013 0.00172 -2.02318 D7 -1.74371 -0.00153 0.00789 -0.00583 0.00291 -1.74080 D8 2.07833 -0.00014 -0.01390 -0.00545 -0.01979 2.05854 Item Value Threshold Converged? Maximum Force 0.009805 0.000450 NO RMS Force 0.004843 0.000300 NO Maximum Displacement 0.123417 0.001800 NO RMS Displacement 0.061225 0.001200 NO Predicted change in Energy=-1.920906D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.185259 3.012544 -0.115359 2 13 0 -1.550969 -0.397150 -1.091506 3 35 0 -0.240748 0.775392 0.790776 4 35 0 -2.660302 1.754942 -1.640663 5 17 0 0.369956 3.953787 -1.289784 6 17 0 -2.423468 3.912351 1.414663 7 17 0 -0.154651 -0.832768 -2.687053 8 17 0 -3.055657 -1.668977 -0.194969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.565477 0.000000 3 Br 2.591917 2.575756 0.000000 4 Br 2.466550 2.482679 3.567304 0.000000 5 Cl 2.164233 4.760244 3.847581 3.760386 0.000000 6 Cl 2.164204 5.061021 3.872210 3.747735 3.888312 7 Cl 4.739430 2.164541 3.832608 3.750929 5.013849 8 Cl 5.041961 2.164580 3.856209 3.737587 6.674498 6 7 8 6 Cl 0.000000 7 Cl 6.669914 0.000000 8 Cl 5.843098 3.914789 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 -1.777120 0.033750 -0.026844 2 13 0 1.788333 0.040161 -0.015687 3 35 0 0.011666 -0.069337 1.846028 4 35 0 0.000186 -0.221105 -1.718028 5 17 0 -2.518607 2.065084 -0.115055 6 17 0 -2.926323 -1.799742 0.010836 7 17 0 2.495198 2.083065 -0.125803 8 17 0 2.916758 -1.806958 -0.000985 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4880403 0.2954022 0.2903296 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 1743.2391161672 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=31150157. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.21874217 A.U. after 10 cycles Convg = 0.9942D-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 0.004855066 -0.007617820 0.005478186 2 13 0.005142638 0.003840018 0.007976614 3 35 -0.002847280 0.002176147 -0.004631605 4 35 -0.009318355 0.003092383 -0.009266921 5 17 0.000688621 0.002524410 0.000888033 6 17 0.000958533 0.002325823 0.000988953 7 17 -0.000190386 -0.003280046 -0.000546869 8 17 0.000711163 -0.003060915 -0.000886391 ------------------------------------------------------------------- Cartesian Forces: Max 0.009318355 RMS 0.004423862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006992533 RMS 0.003434012 Search for a local minimum. Step number 11 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -2.67D-03 DEPred=-1.92D-03 R= 1.39D+00 SS= 1.41D+00 RLast= 2.27D-01 DXNew= 1.7984D+00 6.8070D-01 Trust test= 1.39D+00 RLast= 2.27D-01 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03989 0.09014 0.11923 0.16715 0.16867 Eigenvalues --- 0.17088 0.17089 0.17258 0.18480 0.19322 Eigenvalues --- 0.19729 0.19835 0.21631 0.24374 0.25020 Eigenvalues --- 0.63564 1.11358 7.31249 RFO step: Lambda=-9.81590274D-04 EMin= 3.98926366D-02 Quartic linear search produced a step of 0.66780. Iteration 1 RMS(Cart)= 0.03435784 RMS(Int)= 0.00061628 Iteration 2 RMS(Cart)= 0.00085095 RMS(Int)= 0.00042028 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00042028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.89801 -0.00671 -0.02502 -0.00090 -0.02609 4.87193 R2 4.66110 0.00699 0.03464 0.01118 0.04612 4.70722 R3 4.08981 0.00111 0.01356 -0.00105 0.01251 4.10232 R4 4.08975 0.00112 0.01613 -0.00239 0.01374 4.10349 R5 4.86747 -0.00593 -0.02645 0.00015 -0.02647 4.84101 R6 4.69158 0.00614 0.03465 0.01122 0.04616 4.73774 R7 4.09039 0.00094 0.01326 -0.00174 0.01152 4.10191 R8 4.09046 0.00094 0.01557 -0.00310 0.01246 4.10293 R9 6.74123 0.00350 0.11597 0.01527 0.13107 6.87230 A1 1.87888 0.00033 -0.01536 0.00354 -0.01189 1.86698 A2 1.89673 0.00080 -0.01417 0.00458 -0.01005 1.88668 A3 1.89221 0.00186 -0.01001 0.01040 0.00030 1.89251 A4 1.88286 0.00274 -0.00603 0.01463 0.00899 1.89185 A5 2.23185 -0.00479 0.01807 -0.02591 -0.00816 2.22369 A6 1.87774 0.00071 -0.01719 0.00550 -0.01178 1.86596 A7 1.89484 0.00123 -0.01586 0.00659 -0.00974 1.88509 A8 1.87512 0.00242 -0.01150 0.01344 0.00189 1.87701 A9 1.86537 0.00330 -0.00752 0.01782 0.01072 1.87609 A10 2.25944 -0.00611 0.02337 -0.03291 -0.00989 2.24954 A11 1.52285 0.00181 -0.01705 0.00106 -0.01746 1.50539 A12 1.60878 -0.00363 -0.04630 -0.00398 -0.04955 1.55922 D1 -1.76265 -0.00303 -0.00264 -0.01760 -0.02011 -1.78276 D2 2.04277 0.00268 0.00045 0.01144 0.01124 2.05401 D3 1.74459 0.00201 0.00050 0.01173 0.01209 1.75667 D4 -2.06132 -0.00040 0.01090 -0.00123 0.00937 -2.05195 D5 1.74556 0.00362 0.00102 0.02084 0.02166 1.76722 D6 -2.02318 -0.00333 0.00115 -0.01491 -0.01308 -2.03626 D7 -1.74080 -0.00246 0.00194 -0.01392 -0.01184 -1.75264 D8 2.05854 0.00082 -0.01321 0.00331 -0.00961 2.04894 Item Value Threshold Converged? Maximum Force 0.006993 0.000450 NO RMS Force 0.003434 0.000300 NO Maximum Displacement 0.107040 0.001800 NO RMS Displacement 0.034711 0.001200 NO Predicted change in Energy=-9.712476D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.195480 2.990222 -0.126041 2 13 0 -1.556468 -0.369766 -1.088354 3 35 0 -0.235726 0.776952 0.783341 4 35 0 -2.699914 1.776694 -1.697306 5 17 0 0.380794 3.938043 -1.279121 6 17 0 -2.412573 3.888374 1.431943 7 17 0 -0.141879 -0.829011 -2.669395 8 17 0 -3.039853 -1.661388 -0.168961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.513670 0.000000 3 Br 2.578113 2.561751 0.000000 4 Br 2.490954 2.507106 3.636663 0.000000 5 Cl 2.170852 4.727218 3.824440 3.786433 0.000000 6 Cl 2.171475 5.021610 3.852310 3.786021 3.892973 7 Cl 4.708001 2.170635 3.809109 3.778650 4.993081 8 Cl 5.004102 2.171176 3.836081 3.777805 6.654842 6 7 8 6 Cl 0.000000 7 Cl 6.650620 0.000000 8 Cl 5.810012 3.917049 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 -1.751692 0.028425 -0.026956 2 13 0 1.761961 0.034292 -0.017716 3 35 0 0.012295 -0.041686 1.851900 4 35 0 -0.001288 -0.234401 -1.779628 5 17 0 -2.507375 2.061765 -0.111030 6 17 0 -2.909400 -1.806351 0.065857 7 17 0 2.485665 2.078043 -0.122563 8 17 0 2.900594 -1.813005 0.053101 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4790145 0.2948474 0.2927432 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1738.5347821033 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=31150157. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22009530 A.U. after 10 cycles Convg = 0.9572D-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 0.003680913 -0.004615290 0.004539281 2 13 0.003493757 0.001984538 0.005620741 3 35 -0.003919152 0.002530013 -0.004972588 4 35 -0.003796426 0.001067865 -0.004149276 5 17 -0.000989475 0.001653418 0.001417887 6 17 0.001609029 0.001256472 -0.000904452 7 17 -0.001601646 -0.002495524 0.000336552 8 17 0.001523000 -0.001381491 -0.001888144 ------------------------------------------------------------------- Cartesian Forces: Max 0.005620741 RMS 0.002957039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005468098 RMS 0.002453480 Search for a local minimum. Step number 12 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 DE= -1.35D-03 DEPred=-9.71D-04 R= 1.39D+00 SS= 1.41D+00 RLast= 1.69D-01 DXNew= 1.7984D+00 5.0813D-01 Trust test= 1.39D+00 RLast= 1.69D-01 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 1 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03864 0.09170 0.11841 0.13316 0.16639 Eigenvalues --- 0.17088 0.17090 0.17113 0.18766 0.19555 Eigenvalues --- 0.19888 0.19937 0.21507 0.24594 0.25000 Eigenvalues --- 0.63545 1.07306 7.30700 RFO step: Lambda=-5.84598594D-04 EMin= 3.86356721D-02 Quartic linear search produced a step of 0.58597. Iteration 1 RMS(Cart)= 0.02553161 RMS(Int)= 0.00038762 Iteration 2 RMS(Cart)= 0.00039770 RMS(Int)= 0.00024007 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00024007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.87193 -0.00437 -0.01529 -0.00306 -0.01837 4.85356 R2 4.70722 0.00446 0.02702 -0.00025 0.02694 4.73416 R3 4.10232 -0.00075 0.00733 -0.00326 0.00407 4.10638 R4 4.10349 -0.00103 0.00805 -0.00440 0.00366 4.10715 R5 4.84101 -0.00344 -0.01551 -0.00157 -0.01709 4.82391 R6 4.73774 0.00371 0.02705 -0.00032 0.02690 4.76464 R7 4.10191 -0.00076 0.00675 -0.00316 0.00358 4.10549 R8 4.10293 -0.00102 0.00730 -0.00424 0.00306 4.10599 R9 6.87230 -0.00056 0.07680 -0.00995 0.06665 6.93894 A1 1.86698 0.00139 -0.00697 0.00801 0.00083 1.86781 A2 1.88668 0.00144 -0.00589 0.00804 0.00171 1.88839 A3 1.89251 0.00114 0.00018 0.00655 0.00651 1.89902 A4 1.89185 0.00170 0.00527 0.00866 0.01397 1.90582 A5 2.22369 -0.00423 -0.00478 -0.02264 -0.02758 2.19611 A6 1.86596 0.00180 -0.00690 0.01023 0.00304 1.86899 A7 1.88509 0.00188 -0.00571 0.01029 0.00405 1.88914 A8 1.87701 0.00156 0.00111 0.00881 0.00967 1.88667 A9 1.87609 0.00211 0.00628 0.01095 0.01723 1.89332 A10 2.24954 -0.00547 -0.00580 -0.02929 -0.03527 2.21427 A11 1.50539 0.00188 -0.01023 0.00340 -0.00740 1.49799 A12 1.55922 -0.00132 -0.02904 0.00277 -0.02596 1.53326 D1 -1.78276 -0.00195 -0.01178 -0.01209 -0.02394 -1.80670 D2 2.05401 0.00136 0.00659 0.00479 0.01115 2.06516 D3 1.75667 0.00238 0.00708 0.01355 0.02072 1.77739 D4 -2.05195 -0.00092 0.00549 -0.00412 0.00103 -2.05093 D5 1.76722 0.00239 0.01269 0.01459 0.02736 1.79459 D6 -2.03626 -0.00185 -0.00767 -0.00740 -0.01486 -2.05113 D7 -1.75264 -0.00287 -0.00694 -0.01612 -0.02318 -1.77581 D8 2.04894 0.00138 -0.00563 0.00657 0.00133 2.05027 Item Value Threshold Converged? Maximum Force 0.005468 0.000450 NO RMS Force 0.002453 0.000300 NO Maximum Displacement 0.066234 0.001800 NO RMS Displacement 0.025616 0.001200 NO Predicted change in Energy=-5.024366D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.201820 2.980073 -0.129965 2 13 0 -1.560714 -0.354262 -1.085233 3 35 0 -0.231634 0.780959 0.775177 4 35 0 -2.716610 1.791031 -1.732356 5 17 0 0.379609 3.957451 -1.255023 6 17 0 -2.396538 3.891897 1.440047 7 17 0 -0.150900 -0.862323 -2.658191 8 17 0 -3.022492 -1.674707 -0.168351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.486994 0.000000 3 Br 2.568394 2.552705 0.000000 4 Br 2.505208 2.521338 3.671931 0.000000 5 Cl 2.173004 4.731231 3.819088 3.808910 0.000000 6 Cl 2.173410 5.010540 3.847961 3.818406 3.869715 7 Cl 4.718089 2.172532 3.807218 3.805303 5.047826 8 Cl 4.998329 2.172796 3.835287 3.814579 6.669059 6 7 8 6 Cl 0.000000 7 Cl 6.666413 0.000000 8 Cl 5.828022 3.886555 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 -1.739850 0.023393 -0.026532 2 13 0 1.747132 0.027283 -0.018055 3 35 0 0.010657 -0.022223 1.852375 4 35 0 -0.003337 -0.238445 -1.813157 5 17 0 -2.531050 2.045530 -0.109654 6 17 0 -2.917173 -1.799253 0.098300 7 17 0 2.516752 2.056320 -0.120961 8 17 0 2.910833 -1.804679 0.085668 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4778457 0.2924295 0.2910720 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 1734.1357417488 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=31150157. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22082019 A.U. after 10 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 0.003187598 -0.002391565 0.003882672 2 13 0.002638914 0.000381829 0.003851745 3 35 -0.004353063 0.002558909 -0.004988718 4 35 -0.000740426 -0.000167553 -0.001178530 5 17 -0.001457069 0.000902723 0.001136606 6 17 0.001259559 0.000453090 -0.001431659 7 17 -0.001801865 -0.001471012 0.000488050 8 17 0.001266352 -0.000266421 -0.001760166 ------------------------------------------------------------------- Cartesian Forces: Max 0.004988718 RMS 0.002270680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003624435 RMS 0.001798551 Search for a local minimum. Step number 13 out of a maximum of 39 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= -7.25D-04 DEPred=-5.02D-04 R= 1.44D+00 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 1.7984D+00 3.3674D-01 Trust test= 1.44D+00 RLast= 1.12D-01 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 1 1 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04122 0.08460 0.09138 0.12539 0.16550 Eigenvalues --- 0.17088 0.17090 0.17103 0.18928 0.19800 Eigenvalues --- 0.19984 0.20009 0.21417 0.23575 0.25034 Eigenvalues --- 0.63498 1.03001 7.30063 RFO step: Lambda=-3.50545731D-04 EMin= 4.12203153D-02 Quartic linear search produced a step of 0.76703. Iteration 1 RMS(Cart)= 0.03166727 RMS(Int)= 0.00046738 Iteration 2 RMS(Cart)= 0.00043039 RMS(Int)= 0.00017430 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00017430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.85356 -0.00296 -0.01409 -0.00285 -0.01691 4.83666 R2 4.73416 0.00295 0.02066 -0.00862 0.01213 4.74629 R3 4.10638 -0.00124 0.00312 -0.00391 -0.00079 4.10559 R4 4.10715 -0.00154 0.00280 -0.00474 -0.00194 4.10521 R5 4.82391 -0.00208 -0.01311 -0.00135 -0.01441 4.80951 R6 4.76464 0.00215 0.02063 -0.00877 0.01197 4.77661 R7 4.10549 -0.00118 0.00275 -0.00363 -0.00088 4.10461 R8 4.10599 -0.00143 0.00235 -0.00431 -0.00196 4.10403 R9 6.93894 -0.00266 0.05112 -0.02965 0.02127 6.96021 A1 1.86781 0.00166 0.00064 0.00893 0.00940 1.87722 A2 1.88839 0.00145 0.00131 0.00828 0.00930 1.89769 A3 1.89902 0.00042 0.00499 0.00362 0.00840 1.90742 A4 1.90582 0.00064 0.01072 0.00359 0.01423 1.92005 A5 2.19611 -0.00275 -0.02115 -0.01516 -0.03633 2.15979 A6 1.86899 0.00197 0.00233 0.01060 0.01270 1.88170 A7 1.88914 0.00178 0.00311 0.00998 0.01271 1.90185 A8 1.88667 0.00067 0.00741 0.00509 0.01223 1.89891 A9 1.89332 0.00086 0.01322 0.00505 0.01813 1.91144 A10 2.21427 -0.00362 -0.02706 -0.02001 -0.04707 2.16720 A11 1.49799 0.00185 -0.00567 0.00559 -0.00028 1.49771 A12 1.53326 -0.00012 -0.01991 0.00848 -0.01135 1.52191 D1 -1.80670 -0.00090 -0.01836 -0.00659 -0.02513 -1.83183 D2 2.06516 0.00019 0.00855 -0.00060 0.00796 2.07313 D3 1.77739 0.00210 0.01589 0.01106 0.02707 1.80446 D4 -2.05093 -0.00082 0.00079 -0.00368 -0.00316 -2.05408 D5 1.79459 0.00117 0.02099 0.00826 0.02948 1.82407 D6 -2.05113 -0.00050 -0.01140 -0.00114 -0.01261 -2.06373 D7 -1.77581 -0.00249 -0.01778 -0.01307 -0.03102 -1.80684 D8 2.05027 0.00118 0.00102 0.00562 0.00698 2.05724 Item Value Threshold Converged? Maximum Force 0.003624 0.000450 NO RMS Force 0.001799 0.000300 NO Maximum Displacement 0.100918 0.001800 NO RMS Displacement 0.031708 0.001200 NO Predicted change in Energy=-3.451037D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.204065 2.976479 -0.128975 2 13 0 -1.562366 -0.346428 -1.081222 3 35 0 -0.227033 0.786521 0.765600 4 35 0 -2.716273 1.799850 -1.752872 5 17 0 0.370107 3.997179 -1.224551 6 17 0 -2.380809 3.908252 1.441479 7 17 0 -0.173935 -0.915727 -2.651579 8 17 0 -3.006724 -1.696006 -0.181775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.475179 0.000000 3 Br 2.559448 2.545082 0.000000 4 Br 2.511627 2.527672 3.683186 0.000000 5 Cl 2.172586 4.756251 3.824343 3.825326 0.000000 6 Cl 2.172384 5.013598 3.852371 3.842105 3.831861 7 Cl 4.751207 2.172065 3.818060 3.826946 5.144806 8 Cl 5.008441 2.171758 3.845406 3.843659 6.700949 6 7 8 6 Cl 0.000000 7 Cl 6.700312 0.000000 8 Cl 5.868085 3.838419 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 -1.735902 0.018865 -0.024093 2 13 0 1.739266 0.020432 -0.015582 3 35 0 0.007670 -0.013932 1.849314 4 35 0 -0.005411 -0.228054 -1.827620 5 17 0 -2.574687 2.021421 -0.103727 6 17 0 -2.935358 -1.787571 0.107604 7 17 0 2.570108 2.024897 -0.114019 8 17 0 2.932714 -1.790591 0.095818 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4816177 0.2901640 0.2866235 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1730.8123283128 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=31150157. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22128091 A.U. after 10 cycles Convg = 0.8323D-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 0.002917039 -0.000585428 0.003292718 2 13 0.002064012 -0.000999941 0.002346249 3 35 -0.004271108 0.002335451 -0.004675592 4 35 0.000681859 -0.000845919 0.000326607 5 17 -0.001136777 0.000247844 0.000472505 6 17 0.000453403 -0.000172340 -0.001089237 7 17 -0.001203686 -0.000401848 0.000250305 8 17 0.000495259 0.000422182 -0.000923555 ------------------------------------------------------------------- Cartesian Forces: Max 0.004675592 RMS 0.001862480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003476918 RMS 0.001245747 Search for a local minimum. Step number 14 out of a maximum of 39 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 14 DE= -4.61D-04 DEPred=-3.45D-04 R= 1.34D+00 SS= 1.41D+00 RLast= 9.82D-02 DXNew= 1.7984D+00 2.9447D-01 Trust test= 1.34D+00 RLast= 9.82D-02 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 1 1 1 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04414 0.05437 0.09170 0.13031 0.16460 Eigenvalues --- 0.17088 0.17090 0.17093 0.18994 0.19954 Eigenvalues --- 0.20049 0.20120 0.20655 0.21378 0.25020 Eigenvalues --- 0.63432 0.99606 7.29401 RFO step: Lambda=-1.88312615D-04 EMin= 4.41402910D-02 Quartic linear search produced a step of 0.49898. Iteration 1 RMS(Cart)= 0.02484651 RMS(Int)= 0.00022285 Iteration 2 RMS(Cart)= 0.00021953 RMS(Int)= 0.00004689 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.83666 -0.00204 -0.00844 -0.00165 -0.01007 4.82658 R2 4.74629 0.00216 0.00605 -0.01188 -0.00580 4.74049 R3 4.10559 -0.00095 -0.00039 -0.00331 -0.00370 4.10189 R4 4.10521 -0.00111 -0.00097 -0.00372 -0.00469 4.10052 R5 4.80951 -0.00134 -0.00719 -0.00049 -0.00766 4.80185 R6 4.77661 0.00125 0.00597 -0.01205 -0.00605 4.77056 R7 4.10461 -0.00085 -0.00044 -0.00287 -0.00331 4.10130 R8 4.10403 -0.00097 -0.00098 -0.00315 -0.00413 4.09990 R9 6.96021 -0.00348 0.01061 -0.03615 -0.02560 6.93461 A1 1.87722 0.00134 0.00469 0.00675 0.01140 1.88862 A2 1.89769 0.00099 0.00464 0.00579 0.01037 1.90806 A3 1.90742 -0.00013 0.00419 0.00090 0.00503 1.91245 A4 1.92005 -0.00022 0.00710 -0.00067 0.00641 1.92646 A5 2.15979 -0.00087 -0.01813 -0.00515 -0.02327 2.13652 A6 1.88170 0.00146 0.00634 0.00747 0.01375 1.89545 A7 1.90185 0.00113 0.00634 0.00654 0.01279 1.91464 A8 1.89891 -0.00006 0.00610 0.00141 0.00744 1.90634 A9 1.91144 -0.00017 0.00905 -0.00017 0.00883 1.92027 A10 2.16720 -0.00122 -0.02349 -0.00713 -0.03059 2.13661 A11 1.49771 0.00174 -0.00014 0.00605 0.00586 1.50357 A12 1.52191 0.00044 -0.00567 0.01056 0.00486 1.52677 D1 -1.83183 0.00000 -0.01254 -0.00113 -0.01372 -1.84554 D2 2.07313 -0.00074 0.00397 -0.00452 -0.00053 2.07260 D3 1.80446 0.00133 0.01351 0.00586 0.01940 1.82386 D4 -2.05408 -0.00024 -0.00157 -0.00126 -0.00289 -2.05697 D5 1.82407 0.00008 0.01471 0.00167 0.01646 1.84052 D6 -2.06373 0.00063 -0.00629 0.00393 -0.00240 -2.06613 D7 -1.80684 -0.00151 -0.01548 -0.00674 -0.02227 -1.82911 D8 2.05724 0.00041 0.00348 0.00211 0.00568 2.06292 Item Value Threshold Converged? Maximum Force 0.003477 0.000450 NO RMS Force 0.001246 0.000300 NO Maximum Displacement 0.078377 0.001800 NO RMS Displacement 0.024793 0.001200 NO Predicted change in Energy=-1.532510D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.201486 2.979026 -0.124631 2 13 0 -1.560604 -0.348138 -1.078241 3 35 0 -0.223670 0.790838 0.758107 4 35 0 -2.701949 1.800110 -1.753015 5 17 0 0.359053 4.032368 -1.204822 6 17 0 -2.375124 3.922865 1.437486 7 17 0 -0.195860 -0.957202 -2.652018 8 17 0 -3.001459 -1.709748 -0.196761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.479706 0.000000 3 Br 2.554118 2.541030 0.000000 4 Br 2.508559 2.524472 3.669637 0.000000 5 Cl 2.170627 4.784342 3.834080 3.827953 0.000000 6 Cl 2.169901 5.023325 3.860040 3.846063 3.803880 7 Cl 4.784648 2.170313 3.832150 3.832944 5.224759 8 Cl 5.022918 2.169575 3.857566 3.851070 6.729125 6 7 8 6 Cl 0.000000 7 Cl 6.729658 0.000000 8 Cl 5.898253 3.803420 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 -1.739420 0.017039 -0.020532 2 13 0 1.740275 0.017245 -0.011481 3 35 0 0.005174 -0.032017 1.844275 4 35 0 -0.006371 -0.195618 -1.821695 5 17 0 -2.611576 2.003811 -0.081394 6 17 0 -2.949016 -1.781621 0.080315 7 17 0 2.613175 2.002705 -0.090565 8 17 0 2.949228 -1.782451 0.069636 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4872888 0.2880275 0.2838672 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1730.3097202567 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=31150157. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22148536 A.U. after 10 cycles Convg = 0.8827D-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 0.002850373 0.000053171 0.002990629 2 13 0.001883091 -0.001521563 0.001719332 3 35 -0.003727541 0.001982752 -0.004114457 4 35 0.000190029 -0.000764598 -0.000058982 5 17 -0.000420776 0.000011971 -0.000083473 6 17 -0.000220764 -0.000349164 -0.000312855 7 17 -0.000364301 0.000121950 -0.000105084 8 17 -0.000190111 0.000465482 -0.000035110 ------------------------------------------------------------------- Cartesian Forces: Max 0.004114457 RMS 0.001608996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002905951 RMS 0.000994492 Search for a local minimum. Step number 15 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -2.04D-04 DEPred=-1.53D-04 R= 1.33D+00 SS= 1.41D+00 RLast= 6.82D-02 DXNew= 1.7984D+00 2.0463D-01 Trust test= 1.33D+00 RLast= 6.82D-02 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03689 0.04348 0.09574 0.13742 0.16421 Eigenvalues --- 0.17087 0.17088 0.17095 0.18112 0.18958 Eigenvalues --- 0.20039 0.20071 0.20901 0.21379 0.25010 Eigenvalues --- 0.63366 0.95765 7.29059 RFO step: Lambda=-7.83423487D-05 EMin= 3.68939115D-02 Quartic linear search produced a step of 0.52531. Iteration 1 RMS(Cart)= 0.01498515 RMS(Int)= 0.00007782 Iteration 2 RMS(Cart)= 0.00009324 RMS(Int)= 0.00001372 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.82658 -0.00184 -0.00529 -0.00349 -0.00877 4.81781 R2 4.74049 0.00229 -0.00305 -0.00633 -0.00937 4.73112 R3 4.10189 -0.00026 -0.00194 -0.00062 -0.00256 4.09933 R4 4.10052 -0.00026 -0.00246 -0.00043 -0.00290 4.09762 R5 4.80185 -0.00132 -0.00402 -0.00280 -0.00682 4.79503 R6 4.77056 0.00126 -0.00318 -0.00650 -0.00967 4.76089 R7 4.10130 -0.00019 -0.00174 -0.00035 -0.00208 4.09921 R8 4.09990 -0.00018 -0.00217 -0.00013 -0.00230 4.09760 R9 6.93461 -0.00291 -0.01345 -0.01872 -0.03218 6.90243 A1 1.88862 0.00072 0.00599 0.00216 0.00814 1.89676 A2 1.90806 0.00039 0.00545 0.00127 0.00671 1.91477 A3 1.91245 -0.00028 0.00264 -0.00179 0.00086 1.91330 A4 1.92646 -0.00045 0.00336 -0.00328 0.00009 1.92655 A5 2.13652 0.00031 -0.01222 0.00349 -0.00876 2.12776 A6 1.89545 0.00069 0.00723 0.00197 0.00919 1.90464 A7 1.91464 0.00037 0.00672 0.00113 0.00785 1.92249 A8 1.90634 -0.00032 0.00391 -0.00211 0.00180 1.90814 A9 1.92027 -0.00051 0.00464 -0.00361 0.00103 1.92130 A10 2.13661 0.00034 -0.01607 0.00422 -0.01187 2.12474 A11 1.50357 0.00160 0.00308 0.00306 0.00611 1.50968 A12 1.52677 0.00029 0.00255 0.00446 0.00699 1.53376 D1 -1.84554 0.00031 -0.00721 0.00105 -0.00613 -1.85168 D2 2.07260 -0.00102 -0.00028 -0.00649 -0.00679 2.06581 D3 1.82386 0.00060 0.01019 0.00230 0.01248 1.83635 D4 -2.05697 0.00035 -0.00152 0.00249 0.00098 -2.05599 D5 1.84052 -0.00035 0.00865 -0.00151 0.00712 1.84764 D6 -2.06613 0.00103 -0.00126 0.00694 0.00570 -2.06043 D7 -1.82911 -0.00062 -0.01170 -0.00204 -0.01373 -1.84284 D8 2.06292 -0.00034 0.00299 -0.00275 0.00023 2.06316 Item Value Threshold Converged? Maximum Force 0.002906 0.000450 NO RMS Force 0.000994 0.000300 NO Maximum Displacement 0.043200 0.001800 NO RMS Displacement 0.014942 0.001200 NO Predicted change in Energy=-6.681557D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.197390 2.981063 -0.120567 2 13 0 -1.557254 -0.351519 -1.075808 3 35 0 -0.220055 0.793761 0.751413 4 35 0 -2.686021 1.797846 -1.749062 5 17 0 0.351267 4.054060 -1.195772 6 17 0 -2.378150 3.925427 1.433717 7 17 0 -0.209623 -0.980062 -2.655142 8 17 0 -3.003873 -1.710456 -0.202675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.485411 0.000000 3 Br 2.549475 2.537422 0.000000 4 Br 2.503601 2.519356 3.652609 0.000000 5 Cl 2.169270 4.802705 3.840246 3.823840 0.000000 6 Cl 2.168367 5.026316 3.863968 3.840764 3.792160 7 Cl 4.805233 2.169210 3.840726 3.830183 5.271314 8 Cl 5.027968 2.168358 3.864069 3.847145 6.743356 6 7 8 6 Cl 0.000000 7 Cl 6.744264 0.000000 8 Cl 5.901905 3.788919 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 -1.742732 0.016358 -0.016595 2 13 0 1.742666 0.016017 -0.006957 3 35 0 0.003637 -0.053370 1.839518 4 35 0 -0.006426 -0.161626 -1.811472 5 17 0 -2.633592 1.993822 -0.058248 6 17 0 -2.950113 -1.783630 0.047365 7 17 0 2.637714 1.991065 -0.066551 8 17 0 2.951784 -1.783375 0.037702 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4912219 0.2869724 0.2830865 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1731.3903193439 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=31150157. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22157864 A.U. after 10 cycles Convg = 0.9109D-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 0.002731480 0.000406342 0.002807134 2 13 0.001695325 -0.001767700 0.001365021 3 35 -0.002991031 0.001600896 -0.003378239 4 35 -0.000742272 -0.000464300 -0.000916935 5 17 0.000078957 -0.000013626 -0.000289484 6 17 -0.000477161 -0.000339785 0.000211488 7 17 0.000144381 0.000239531 -0.000244346 8 17 -0.000439679 0.000338641 0.000445362 ------------------------------------------------------------------- Cartesian Forces: Max 0.003378239 RMS 0.001429154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002716118 RMS 0.000950371 Search for a local minimum. Step number 16 out of a maximum of 39 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 10 11 12 13 14 15 16 DE= -9.33D-05 DEPred=-6.68D-05 R= 1.40D+00 SS= 1.41D+00 RLast= 4.94D-02 DXNew= 1.7984D+00 1.4829D-01 Trust test= 1.40D+00 RLast= 4.94D-02 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 0 0 1 0 Eigenvalues --- 0.02946 0.04218 0.09629 0.12953 0.16413 Eigenvalues --- 0.17088 0.17089 0.17111 0.17654 0.18893 Eigenvalues --- 0.20028 0.20157 0.21379 0.22225 0.25003 Eigenvalues --- 0.63271 0.89497 7.28818 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-3.83540036D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.66071 -0.66071 Iteration 1 RMS(Cart)= 0.01307208 RMS(Int)= 0.00005783 Iteration 2 RMS(Cart)= 0.00007304 RMS(Int)= 0.00001965 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001965 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.81781 -0.00167 -0.00580 -0.00335 -0.00914 4.80867 R2 4.73112 0.00272 -0.00619 0.00069 -0.00550 4.72563 R3 4.09933 0.00019 -0.00169 0.00057 -0.00113 4.09820 R4 4.09762 0.00026 -0.00192 0.00082 -0.00110 4.09652 R5 4.79503 -0.00126 -0.00451 -0.00263 -0.00714 4.78790 R6 4.76089 0.00161 -0.00639 0.00053 -0.00586 4.75503 R7 4.09921 0.00020 -0.00138 0.00053 -0.00085 4.09837 R8 4.09760 0.00026 -0.00152 0.00074 -0.00078 4.09682 R9 6.90243 -0.00210 -0.02126 -0.00499 -0.02626 6.87617 A1 1.89676 0.00024 0.00538 0.00046 0.00582 1.90258 A2 1.91477 -0.00003 0.00443 -0.00038 0.00404 1.91881 A3 1.91330 -0.00016 0.00057 -0.00151 -0.00094 1.91237 A4 1.92655 -0.00032 0.00006 -0.00236 -0.00229 1.92427 A5 2.12776 0.00072 -0.00579 0.00354 -0.00228 2.12548 A6 1.90464 0.00014 0.00607 0.00014 0.00620 1.91083 A7 1.92249 -0.00012 0.00518 -0.00065 0.00452 1.92701 A8 1.90814 -0.00023 0.00119 -0.00181 -0.00061 1.90754 A9 1.92130 -0.00042 0.00068 -0.00267 -0.00197 1.91933 A10 2.12474 0.00092 -0.00784 0.00450 -0.00338 2.12136 A11 1.50968 0.00152 0.00404 0.00201 0.00602 1.51570 A12 1.53376 0.00009 0.00462 0.00061 0.00520 1.53896 D1 -1.85168 0.00024 -0.00405 -0.00141 -0.00543 -1.85710 D2 2.06581 -0.00091 -0.00449 -0.00629 -0.01082 2.05499 D3 1.83635 0.00015 0.00825 0.00322 0.01146 1.84781 D4 -2.05599 0.00072 0.00065 0.00464 0.00530 -2.05069 D5 1.84764 -0.00032 0.00470 0.00095 0.00562 1.85326 D6 -2.06043 0.00096 0.00376 0.00672 0.01052 -2.04991 D7 -1.84284 -0.00009 -0.00907 -0.00281 -0.01187 -1.85471 D8 2.06316 -0.00078 0.00016 -0.00506 -0.00492 2.05824 Item Value Threshold Converged? Maximum Force 0.002716 0.000450 NO RMS Force 0.000950 0.000300 NO Maximum Displacement 0.033115 0.001800 NO RMS Displacement 0.013039 0.001200 NO Predicted change in Energy=-4.499019D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.193030 2.982509 -0.117203 2 13 0 -1.553581 -0.355012 -1.073986 3 35 0 -0.214804 0.796528 0.742876 4 35 0 -2.670811 1.796233 -1.748883 5 17 0 0.345709 4.071584 -1.189277 6 17 0 -2.385564 3.918991 1.432041 7 17 0 -0.219457 -0.997442 -2.658576 8 17 0 -3.009561 -1.703271 -0.200886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.490627 0.000000 3 Br 2.544637 2.533645 0.000000 4 Br 2.500693 2.516256 3.638715 0.000000 5 Cl 2.168673 4.818231 3.843616 3.819656 0.000000 6 Cl 2.167786 5.023890 3.864832 3.834807 3.788726 7 Cl 4.821455 2.168762 3.845546 3.826395 5.307850 8 Cl 5.026263 2.167945 3.866568 3.841559 6.751570 6 7 8 6 Cl 0.000000 7 Cl 6.752516 0.000000 8 Cl 5.887754 3.784590 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 -1.745401 0.015495 -0.012508 2 13 0 1.745211 0.014973 -0.002383 3 35 0 0.002544 -0.064005 1.835070 4 35 0 -0.006094 -0.134873 -1.802945 5 17 0 -2.651409 1.985604 -0.043499 6 17 0 -2.942660 -1.791303 0.024230 7 17 0 2.656435 1.982417 -0.050997 8 17 0 2.945088 -1.790563 0.015515 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4936008 0.2864266 0.2830311 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1732.5521454827 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=31150157. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22164736 A.U. after 10 cycles Convg = 0.9221D-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 0.002446863 0.000726537 0.002530153 2 13 0.001373056 -0.001841834 0.000981624 3 35 -0.002229345 0.001217107 -0.002586397 4 35 -0.001403520 -0.000229927 -0.001545942 5 17 0.000342544 -0.000013662 -0.000290872 6 17 -0.000488570 -0.000317024 0.000471870 7 17 0.000396660 0.000223554 -0.000222467 8 17 -0.000437686 0.000235250 0.000662032 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586397 RMS 0.001265197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002957140 RMS 0.000927759 Search for a local minimum. Step number 17 out of a maximum of 39 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 10 11 12 13 14 15 16 17 DE= -6.87D-05 DEPred=-4.50D-05 R= 1.53D+00 SS= 1.41D+00 RLast= 4.13D-02 DXNew= 1.7984D+00 1.2388D-01 Trust test= 1.53D+00 RLast= 4.13D-02 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 1 0 Eigenvalues --- 0.02164 0.04611 0.08694 0.11177 0.16415 Eigenvalues --- 0.17088 0.17090 0.17102 0.18203 0.18834 Eigenvalues --- 0.20014 0.20323 0.21417 0.23239 0.25005 Eigenvalues --- 0.62891 0.74562 7.28401 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-4.22006895D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.71749 -4.01665 1.29916 Iteration 1 RMS(Cart)= 0.02836140 RMS(Int)= 0.00025097 Iteration 2 RMS(Cart)= 0.00030335 RMS(Int)= 0.00004480 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004480 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.80867 -0.00139 -0.01345 -0.00337 -0.01678 4.79189 R2 4.72563 0.00296 -0.00276 0.00666 0.00392 4.72954 R3 4.09820 0.00038 0.00027 -0.00004 0.00023 4.09842 R4 4.09652 0.00047 0.00078 -0.00005 0.00073 4.09725 R5 4.78790 -0.00107 -0.01053 -0.00210 -0.01259 4.77530 R6 4.75503 0.00182 -0.00336 0.00643 0.00309 4.75813 R7 4.09837 0.00034 0.00040 -0.00019 0.00021 4.09858 R8 4.09682 0.00041 0.00087 -0.00020 0.00067 4.09749 R9 6.87617 -0.00141 -0.02955 0.00097 -0.02867 6.84751 A1 1.90258 -0.00008 0.00525 0.00109 0.00634 1.90891 A2 1.91881 -0.00031 0.00226 -0.00011 0.00212 1.92094 A3 1.91237 0.00004 -0.00366 0.00085 -0.00284 1.90952 A4 1.92427 -0.00010 -0.00633 0.00055 -0.00577 1.91850 A5 2.12548 0.00079 0.00518 -0.00162 0.00355 2.12903 A6 1.91083 -0.00023 0.00490 0.00104 0.00594 1.91677 A7 1.92701 -0.00045 0.00210 -0.00009 0.00197 1.92898 A8 1.90754 -0.00004 -0.00399 0.00120 -0.00283 1.90471 A9 1.91933 -0.00020 -0.00670 0.00088 -0.00581 1.91352 A10 2.12136 0.00106 0.00623 -0.00198 0.00425 2.12561 A11 1.51570 0.00142 0.00842 0.00299 0.01132 1.52702 A12 1.53896 -0.00002 0.00505 -0.00072 0.00416 1.54313 D1 -1.85710 0.00006 -0.00678 -0.00750 -0.01430 -1.87141 D2 2.05499 -0.00069 -0.02057 -0.00614 -0.02672 2.02827 D3 1.84781 -0.00013 0.01493 0.00790 0.02283 1.87064 D4 -2.05069 0.00092 0.01313 0.00691 0.02002 -2.03067 D5 1.85326 -0.00013 0.00602 0.00772 0.01377 1.86703 D6 -2.04991 0.00073 0.02120 0.00583 0.02704 -2.02287 D7 -1.85471 0.00023 -0.01442 -0.00787 -0.02228 -1.87699 D8 2.05824 -0.00102 -0.01367 -0.00697 -0.02060 2.03765 Item Value Threshold Converged? Maximum Force 0.002957 0.000450 NO RMS Force 0.000928 0.000300 NO Maximum Displacement 0.060521 0.001800 NO RMS Displacement 0.028293 0.001200 NO Predicted change in Energy=-2.927144D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.185690 2.985401 -0.113082 2 13 0 -1.547763 -0.361568 -1.073094 3 35 0 -0.201040 0.802379 0.720560 4 35 0 -2.645771 1.796968 -1.762212 5 17 0 0.339354 4.103323 -1.175227 6 17 0 -2.404494 3.890683 1.434805 7 17 0 -0.232723 -1.029468 -2.663248 8 17 0 -3.022973 -1.677597 -0.182397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.500703 0.000000 3 Br 2.535760 2.526980 0.000000 4 Br 2.502767 2.517892 3.623544 0.000000 5 Cl 2.168792 4.848391 3.844771 3.817696 0.000000 6 Cl 2.168173 5.010507 3.860438 3.829201 3.792912 7 Cl 4.850841 2.168873 3.847963 3.824056 5.374665 8 Cl 5.012381 2.168298 3.863795 3.835453 6.760916 6 7 8 6 Cl 0.000000 7 Cl 6.761546 0.000000 8 Cl 5.831261 3.789484 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 -1.749998 0.012797 -0.005519 2 13 0 1.750689 0.012387 0.004941 3 35 0 0.001226 -0.060870 1.826929 4 35 0 -0.005147 -0.096565 -1.796434 5 17 0 -2.684989 1.969557 -0.028842 6 17 0 -2.914198 -1.816277 0.004341 7 17 0 2.689672 1.967056 -0.034951 8 17 0 2.917058 -1.815464 -0.002890 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4951004 0.2859251 0.2834261 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 1733.6223528292 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=31150157. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22178892 A.U. after 10 cycles Convg = 0.7925D-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 0.001510439 0.001082238 0.001658619 2 13 0.000499176 -0.001414264 0.000181498 3 35 -0.000963840 0.000563472 -0.001213987 4 35 -0.001516257 -0.000151055 -0.001700468 5 17 0.000408276 -0.000035361 -0.000070507 6 17 -0.000227650 -0.000288805 0.000494822 7 17 0.000449774 0.000100762 -0.000003045 8 17 -0.000159918 0.000143013 0.000653067 ------------------------------------------------------------------- Cartesian Forces: Max 0.001700468 RMS 0.000857749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002561663 RMS 0.000750258 Search for a local minimum. Step number 18 out of a maximum of 39 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 10 11 12 13 14 15 16 17 18 DE= -1.42D-04 DEPred=-2.93D-05 R= 4.84D+00 SS= 1.41D+00 RLast= 7.29D-02 DXNew= 1.7984D+00 2.1868D-01 Trust test= 4.84D+00 RLast= 7.29D-02 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 1 0 Eigenvalues --- 0.01337 0.04836 0.06312 0.10539 0.16431 Eigenvalues --- 0.17088 0.17089 0.17094 0.18611 0.18760 Eigenvalues --- 0.19981 0.19993 0.21453 0.24871 0.25839 Eigenvalues --- 0.53708 0.64128 7.28048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-3.98595196D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.61407 -9.92276 8.41294 -2.10426 Iteration 1 RMS(Cart)= 0.05285489 RMS(Int)= 0.00086048 Iteration 2 RMS(Cart)= 0.00100813 RMS(Int)= 0.00016222 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00016222 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.79189 -0.00072 -0.02141 0.00134 -0.01997 4.77192 R2 4.72954 0.00256 0.02912 -0.00074 0.02847 4.75802 R3 4.09842 0.00030 0.00253 -0.00121 0.00132 4.09974 R4 4.09725 0.00036 0.00348 -0.00124 0.00224 4.09949 R5 4.77530 -0.00055 -0.01485 0.00152 -0.01322 4.76208 R6 4.75813 0.00145 0.02779 -0.00091 0.02698 4.78511 R7 4.09858 0.00024 0.00172 -0.00106 0.00066 4.09924 R8 4.09749 0.00029 0.00250 -0.00102 0.00148 4.09897 R9 6.84751 -0.00056 -0.00568 -0.00678 -0.01273 6.83478 A1 1.90891 -0.00037 0.00328 -0.00104 0.00238 1.91130 A2 1.92094 -0.00053 -0.00369 -0.00147 -0.00514 1.91580 A3 1.90952 0.00034 -0.00254 0.00192 -0.00067 1.90885 A4 1.91850 0.00025 -0.00624 0.00096 -0.00517 1.91333 A5 2.12903 0.00057 0.00881 0.00097 0.00986 2.13890 A6 1.91677 -0.00054 0.00171 -0.00154 0.00034 1.91711 A7 1.92898 -0.00070 -0.00491 -0.00202 -0.00693 1.92205 A8 1.90471 0.00029 -0.00260 0.00210 -0.00057 1.90414 A9 1.91352 0.00018 -0.00639 0.00116 -0.00513 1.90839 A10 2.12561 0.00082 0.01171 0.00156 0.01337 2.13898 A11 1.52702 0.00101 0.01580 0.00184 0.01718 1.54420 A12 1.54313 -0.00005 -0.00307 0.00279 -0.00079 1.54233 D1 -1.87141 -0.00027 -0.03037 -0.00288 -0.03338 -1.90479 D2 2.02827 -0.00025 -0.04264 -0.00198 -0.04467 1.98360 D3 1.87064 -0.00035 0.03645 0.00018 0.03654 1.90718 D4 -2.03067 0.00097 0.04095 0.00411 0.04502 -1.98565 D5 1.86703 0.00025 0.02930 0.00297 0.03242 1.89945 D6 -2.02287 0.00025 0.04334 0.00186 0.04523 -1.97764 D7 -1.87699 0.00045 -0.03454 0.00030 -0.03413 -1.91113 D8 2.03765 -0.00108 -0.04293 -0.00466 -0.04751 1.99014 Item Value Threshold Converged? Maximum Force 0.002562 0.000450 NO RMS Force 0.000750 0.000300 NO Maximum Displacement 0.114041 0.001800 NO RMS Displacement 0.052888 0.001200 NO Predicted change in Energy=-8.028953D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.178970 2.993152 -0.111990 2 13 0 -1.544478 -0.371429 -1.078670 3 35 0 -0.176951 0.813139 0.675467 4 35 0 -2.615363 1.805266 -1.804679 5 17 0 0.335054 4.156028 -1.142590 6 17 0 -2.432533 3.830335 1.448077 7 17 0 -0.247980 -1.087850 -2.663398 8 17 0 -3.039877 -1.628520 -0.136111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.519725 0.000000 3 Br 2.525191 2.519986 0.000000 4 Br 2.517835 2.532169 3.616807 0.000000 5 Cl 2.169490 4.902509 3.839582 3.830066 0.000000 6 Cl 2.169356 4.982761 3.845524 3.835981 3.804888 7 Cl 4.902142 2.169223 3.842763 3.835625 5.490997 8 Cl 4.982309 2.169081 3.849247 3.841251 6.772308 6 7 8 6 Cl 0.000000 7 Cl 6.772374 0.000000 8 Cl 5.716434 3.804496 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 -1.758387 0.006856 0.000679 2 13 0 1.761327 0.006765 0.009681 3 35 0 0.000578 -0.038352 1.811918 4 35 0 -0.004185 -0.040090 -1.804886 5 17 0 -2.744121 1.939469 -0.003913 6 17 0 -2.857003 -1.863744 -0.001980 7 17 0 2.746874 1.939094 -0.008631 8 17 0 2.859428 -1.863737 -0.007876 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4943144 0.2852267 0.2836278 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1732.6671180908 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=31150157. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22195632 A.U. after 10 cycles Convg = 0.9408D-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 -0.000134089 0.000693599 0.000009580 2 13 -0.000748145 0.000297446 -0.000705924 3 35 0.000407294 -0.000175845 0.000285107 4 35 -0.000029925 -0.000648040 -0.000277419 5 17 0.000111567 -0.000047382 0.000156657 6 17 0.000101708 -0.000156206 0.000120871 7 17 0.000148854 -0.000034167 0.000178091 8 17 0.000142737 0.000070596 0.000233039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748145 RMS 0.000331969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000551153 RMS 0.000284312 Search for a local minimum. Step number 19 out of a maximum of 39 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 10 11 12 13 14 15 16 17 18 19 DE= -1.67D-04 DEPred=-8.03D-06 R= 2.08D+01 SS= 1.41D+00 RLast= 1.26D-01 DXNew= 1.7984D+00 3.7923D-01 Trust test= 2.08D+01 RLast= 1.26D-01 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 1 0 Eigenvalues --- 0.01188 0.04190 0.05289 0.10095 0.16469 Eigenvalues --- 0.17087 0.17088 0.17092 0.18644 0.18747 Eigenvalues --- 0.19170 0.19965 0.21462 0.23057 0.24921 Eigenvalues --- 0.52144 0.63977 7.28019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-4.88376736D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32124 -0.55458 0.00000 0.39929 -0.16595 Iteration 1 RMS(Cart)= 0.01144926 RMS(Int)= 0.00004328 Iteration 2 RMS(Cart)= 0.00005020 RMS(Int)= 0.00000943 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000943 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.77192 0.00022 -0.00182 0.00034 -0.00148 4.77044 R2 4.75802 0.00055 0.00796 -0.00161 0.00636 4.76437 R3 4.09974 -0.00002 0.00021 -0.00034 -0.00013 4.09961 R4 4.09949 -0.00003 0.00032 -0.00037 -0.00005 4.09944 R5 4.76208 0.00018 -0.00077 0.00031 -0.00047 4.76161 R6 4.78511 -0.00046 0.00771 -0.00176 0.00595 4.79105 R7 4.09924 -0.00003 0.00002 -0.00027 -0.00025 4.09898 R8 4.09897 -0.00004 0.00012 -0.00029 -0.00017 4.09880 R9 6.83478 0.00010 0.00339 -0.00391 -0.00052 6.83425 A1 1.91130 -0.00027 -0.00072 -0.00080 -0.00151 1.90979 A2 1.91580 -0.00030 -0.00197 -0.00077 -0.00273 1.91307 A3 1.90885 0.00030 0.00081 0.00096 0.00176 1.91061 A4 1.91333 0.00028 0.00024 0.00041 0.00064 1.91397 A5 2.13890 0.00008 0.00142 0.00068 0.00210 2.14099 A6 1.91711 -0.00039 -0.00120 -0.00116 -0.00234 1.91477 A7 1.92205 -0.00044 -0.00244 -0.00118 -0.00361 1.91844 A8 1.90414 0.00029 0.00092 0.00105 0.00196 1.90611 A9 1.90839 0.00026 0.00034 0.00054 0.00087 1.90926 A10 2.13898 0.00018 0.00212 0.00111 0.00323 2.14221 A11 1.54420 0.00000 0.00248 0.00051 0.00297 1.54717 A12 1.54233 0.00006 -0.00128 0.00133 0.00006 1.54239 D1 -1.90479 -0.00036 -0.00714 -0.00154 -0.00869 -1.91348 D2 1.98360 0.00006 -0.00672 -0.00106 -0.00777 1.97582 D3 1.90718 -0.00017 0.00581 -0.00007 0.00573 1.91291 D4 -1.98565 0.00046 0.00872 0.00210 0.01082 -1.97483 D5 1.89945 0.00041 0.00707 0.00160 0.00867 1.90812 D6 -1.97764 -0.00012 0.00671 0.00097 0.00767 -1.96997 D7 -1.91113 0.00021 -0.00527 0.00041 -0.00485 -1.91597 D8 1.99014 -0.00052 -0.00927 -0.00250 -0.01179 1.97835 Item Value Threshold Converged? Maximum Force 0.000551 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.024651 0.001800 NO RMS Displacement 0.011448 0.001200 NO Predicted change in Energy=-7.386943D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.179437 2.995773 -0.113481 2 13 0 -1.545992 -0.373023 -1.082014 3 35 0 -0.172903 0.815443 0.664770 4 35 0 -2.611094 1.807795 -1.815101 5 17 0 0.335572 4.166199 -1.133889 6 17 0 -2.436459 3.817290 1.452084 7 17 0 -0.249404 -1.100491 -2.661443 8 17 0 -3.041381 -1.618866 -0.124821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.524373 0.000000 3 Br 2.524406 2.519738 0.000000 4 Br 2.521198 2.535316 3.616531 0.000000 5 Cl 2.169420 4.914011 3.836833 3.835226 0.000000 6 Cl 2.169329 4.977279 3.841176 3.839669 3.806987 7 Cl 4.912886 2.169089 3.839316 3.840834 5.514857 8 Cl 4.976129 2.168994 3.844149 3.845023 6.774143 6 7 8 6 Cl 0.000000 7 Cl 6.774134 0.000000 8 Cl 5.692482 3.807664 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 -1.760453 0.005542 -0.000210 2 13 0 1.763910 0.005524 0.007629 3 35 0 0.001057 -0.029092 1.807692 4 35 0 -0.004368 -0.032994 -1.808833 5 17 0 -2.756357 1.932861 -0.000262 6 17 0 -2.845223 -1.873087 0.004082 7 17 0 2.758498 1.933107 -0.005218 8 17 0 2.847256 -1.873520 -0.001927 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4940163 0.2850725 0.2836008 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1732.2724757309 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=31150157. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22196962 A.U. after 9 cycles Convg = 0.7188D-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 -0.000258164 0.000349924 -0.000165449 2 13 -0.000747576 0.000727715 -0.000616497 3 35 0.000520644 -0.000228657 0.000422625 4 35 0.000282896 -0.000766263 0.000035926 5 17 0.000022970 0.000004307 0.000100157 6 17 0.000058715 -0.000072689 0.000034093 7 17 0.000038502 -0.000051176 0.000094106 8 17 0.000082013 0.000036840 0.000095038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766263 RMS 0.000347968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000892263 RMS 0.000224107 Search for a local minimum. Step number 20 out of a maximum of 39 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 10 11 12 13 14 15 16 17 18 19 20 DE= -1.33D-05 DEPred=-7.39D-06 R= 1.80D+00 SS= 1.41D+00 RLast= 2.68D-02 DXNew= 1.7984D+00 8.0549D-02 Trust test= 1.80D+00 RLast= 2.68D-02 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 1 0 Eigenvalues --- 0.01085 0.03778 0.05618 0.09649 0.13564 Eigenvalues --- 0.16481 0.17088 0.17089 0.17112 0.18677 Eigenvalues --- 0.18795 0.19956 0.20147 0.21464 0.24919 Eigenvalues --- 0.55311 0.64236 7.25444 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.17207374D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.31477 -1.64115 0.56245 -0.28843 0.05236 Iteration 1 RMS(Cart)= 0.00538228 RMS(Int)= 0.00001859 Iteration 2 RMS(Cart)= 0.00001336 RMS(Int)= 0.00001500 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001500 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.77044 0.00028 0.00109 -0.00063 0.00045 4.77089 R2 4.76437 0.00010 0.00028 -0.00031 -0.00005 4.76433 R3 4.09961 -0.00003 -0.00049 0.00022 -0.00027 4.09934 R4 4.09944 -0.00004 -0.00057 0.00025 -0.00031 4.09912 R5 4.76161 0.00024 0.00110 -0.00060 0.00049 4.76210 R6 4.79105 -0.00089 0.00005 -0.00048 -0.00044 4.79061 R7 4.09898 -0.00003 -0.00045 0.00017 -0.00028 4.09870 R8 4.09880 -0.00004 -0.00050 0.00019 -0.00032 4.09849 R9 6.83425 0.00020 -0.00192 0.00049 -0.00141 6.83284 A1 1.90979 -0.00011 -0.00157 -0.00001 -0.00160 1.90819 A2 1.91307 -0.00012 -0.00162 -0.00001 -0.00163 1.91144 A3 1.91061 0.00013 0.00192 0.00009 0.00201 1.91262 A4 1.91397 0.00013 0.00129 0.00003 0.00131 1.91528 A5 2.14099 -0.00001 0.00050 -0.00027 0.00021 2.14120 A6 1.91477 -0.00019 -0.00211 -0.00010 -0.00223 1.91254 A7 1.91844 -0.00021 -0.00226 -0.00014 -0.00240 1.91604 A8 1.90611 0.00011 0.00213 0.00016 0.00230 1.90840 A9 1.90926 0.00011 0.00155 0.00013 0.00167 1.91094 A10 2.14221 0.00003 0.00106 -0.00025 0.00080 2.14300 A11 1.54717 -0.00022 0.00066 -0.00028 0.00042 1.54759 A12 1.54239 0.00005 0.00105 -0.00037 0.00071 1.54310 D1 -1.91348 -0.00023 -0.00362 -0.00153 -0.00513 -1.91861 D2 1.97582 -0.00001 -0.00138 -0.00113 -0.00251 1.97331 D3 1.91291 0.00001 0.00039 0.00143 0.00183 1.91474 D4 -1.97483 0.00023 0.00398 0.00116 0.00515 -1.96968 D5 1.90812 0.00028 0.00378 0.00160 0.00536 1.91348 D6 -1.96997 -0.00005 0.00116 0.00103 0.00219 -1.96778 D7 -1.91597 0.00000 0.00013 -0.00136 -0.00124 -1.91721 D8 1.97835 -0.00024 -0.00460 -0.00128 -0.00589 1.97246 Item Value Threshold Converged? Maximum Force 0.000892 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.011248 0.001800 NO RMS Displacement 0.005381 0.001200 NO Predicted change in Energy=-1.898187D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.180745 2.996889 -0.115223 2 13 0 -1.547877 -0.372771 -1.084553 3 35 0 -0.171226 0.816352 0.659351 4 35 0 -2.609296 1.808961 -1.819447 5 17 0 0.336100 4.170433 -1.128991 6 17 0 -2.437382 3.811590 1.453980 7 17 0 -0.249608 -1.106444 -2.659519 8 17 0 -3.041064 -1.614889 -0.119492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.525478 0.000000 3 Br 2.524646 2.519996 0.000000 4 Br 2.521173 2.535081 3.615785 0.000000 5 Cl 2.169275 4.918541 3.834763 3.837791 0.000000 6 Cl 2.169163 4.974358 3.839056 3.841276 3.806929 7 Cl 4.917093 2.168940 3.836428 3.843622 5.525486 8 Cl 4.972856 2.168826 3.841029 3.846950 6.774532 6 7 8 6 Cl 0.000000 7 Cl 6.774532 0.000000 8 Cl 5.682158 3.808213 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 -1.760934 0.004865 -0.001937 2 13 0 1.764538 0.004890 0.004676 3 35 0 0.001745 -0.019154 1.805332 4 35 0 -0.004773 -0.035623 -1.810409 5 17 0 -2.761847 1.929423 -0.003262 6 17 0 -2.840234 -1.876663 0.013360 7 17 0 2.763637 1.929966 -0.008798 8 17 0 2.841921 -1.877409 0.007057 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4940876 0.2850457 0.2836176 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1732.3108728363 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=31150157. SCF Done: E(RB3LYP) = -7438.22197487 A.U. after 7 cycles Convg = 0.4316D-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 -0.000092855 0.000188127 -0.000030840 2 13 -0.000545702 0.000752359 -0.000410252 3 35 0.000497172 -0.000197230 0.000433699 4 35 0.000227986 -0.000750756 -0.000022978 5 17 -0.000017905 0.000052103 0.000012242 6 17 -0.000025713 -0.000021385 0.000006528 7 17 -0.000025374 -0.000044182 -0.000013864 8 17 -0.000017607 0.000020965 0.000025465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000752359 RMS 0.000301106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000921687 RMS 0.000204402 Search for a local minimum. Step number 21 out of a maximum of 39 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 10 11 12 13 14 15 16 17 18 19 20 21 DE= -5.25D-06 DEPred=-1.90D-06 R= 2.76D+00 SS= 1.41D+00 RLast= 1.29D-02 DXNew= 1.7984D+00 3.8697D-02 Trust test= 2.76D+00 RLast= 1.29D-02 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 1 ITU= 0 Eigenvalues --- 0.00883 0.03941 0.06139 0.07283 0.10267 Eigenvalues --- 0.16488 0.17088 0.17090 0.17111 0.18712 Eigenvalues --- 0.18852 0.19952 0.20362 0.21452 0.24914 Eigenvalues --- 0.50790 0.64071 7.15803 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.49719178D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.23645 -1.99506 0.89525 -0.19101 0.05438 Iteration 1 RMS(Cart)= 0.00526661 RMS(Int)= 0.00001690 Iteration 2 RMS(Cart)= 0.00001065 RMS(Int)= 0.00001457 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001457 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.77089 0.00025 -0.00013 0.00051 0.00039 4.77128 R2 4.76433 0.00007 -0.00120 0.00002 -0.00117 4.76315 R3 4.09934 0.00001 -0.00007 0.00003 -0.00004 4.09929 R4 4.09912 0.00001 -0.00008 0.00003 -0.00005 4.09907 R5 4.76210 0.00024 -0.00016 0.00054 0.00038 4.76249 R6 4.79061 -0.00092 -0.00154 -0.00019 -0.00172 4.78889 R7 4.09870 0.00001 -0.00008 0.00003 -0.00005 4.09866 R8 4.09849 0.00001 -0.00010 0.00005 -0.00005 4.09844 R9 6.83284 0.00026 -0.00153 0.00046 -0.00110 6.83175 A1 1.90819 0.00004 -0.00086 0.00014 -0.00070 1.90748 A2 1.91144 0.00001 -0.00076 0.00002 -0.00074 1.91070 A3 1.91262 -0.00002 0.00121 -0.00002 0.00118 1.91380 A4 1.91528 -0.00001 0.00074 -0.00017 0.00059 1.91587 A5 2.14120 -0.00002 -0.00018 0.00000 -0.00017 2.14103 A6 1.91254 -0.00001 -0.00126 0.00009 -0.00116 1.91138 A7 1.91604 -0.00004 -0.00128 -0.00008 -0.00136 1.91468 A8 1.90840 -0.00005 0.00143 -0.00001 0.00141 1.90981 A9 1.91094 -0.00004 0.00102 -0.00014 0.00089 1.91183 A10 2.14300 -0.00001 0.00013 0.00008 0.00021 2.14321 A11 1.54759 -0.00025 -0.00001 -0.00013 -0.00018 1.54741 A12 1.54310 0.00002 0.00050 0.00012 0.00057 1.54367 D1 -1.91861 -0.00009 -0.00354 -0.00137 -0.00492 -1.92353 D2 1.97331 -0.00011 -0.00186 -0.00152 -0.00339 1.96993 D3 1.91474 0.00014 0.00167 0.00151 0.00317 1.91791 D4 -1.96968 0.00008 0.00322 0.00134 0.00456 -1.96512 D5 1.91348 0.00013 0.00373 0.00137 0.00511 1.91859 D6 -1.96778 0.00006 0.00159 0.00149 0.00309 -1.96470 D7 -1.91721 -0.00017 -0.00131 -0.00146 -0.00277 -1.91998 D8 1.97246 -0.00006 -0.00371 -0.00143 -0.00513 1.96733 Item Value Threshold Converged? Maximum Force 0.000922 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.011309 0.001800 NO RMS Displacement 0.005266 0.001200 NO Predicted change in Energy=-1.415613D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.181327 2.997184 -0.116310 2 13 0 -1.548828 -0.372275 -1.086035 3 35 0 -0.168084 0.816930 0.654866 4 35 0 -2.606049 1.809697 -1.823126 5 17 0 0.335492 4.175329 -1.124719 6 17 0 -2.439412 3.805732 1.454876 7 17 0 -0.251181 -1.112428 -2.658448 8 17 0 -3.041709 -1.610047 -0.114998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.525433 0.000000 3 Br 2.524852 2.520199 0.000000 4 Br 2.520551 2.534171 3.615205 0.000000 5 Cl 2.169252 4.922689 3.833973 3.838835 0.000000 6 Cl 2.169136 4.970424 3.838213 3.841513 3.806705 7 Cl 4.921031 2.168916 3.835020 3.844734 5.536866 8 Cl 4.968662 2.168799 3.839354 3.847356 6.774630 6 7 8 6 Cl 0.000000 7 Cl 6.774665 0.000000 8 Cl 5.670796 3.808387 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 -1.760887 0.004085 -0.002871 2 13 0 1.764542 0.004127 0.002800 3 35 0 0.002255 -0.010824 1.804334 4 35 0 -0.005023 -0.035891 -1.810776 5 17 0 -2.767666 1.925553 -0.006007 6 17 0 -2.834709 -1.880480 0.018865 7 17 0 2.769197 1.926273 -0.011999 8 17 0 2.836083 -1.881448 0.012459 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4941708 0.2850570 0.2836523 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1732.4219168967 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=31150157. SCF Done: E(RB3LYP) = -7438.22197847 A.U. after 7 cycles Convg = 0.4315D-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 0.000049035 0.000160430 0.000098998 2 13 -0.000396884 0.000666953 -0.000283589 3 35 0.000464231 -0.000165823 0.000434300 4 35 0.000114562 -0.000708647 -0.000125904 5 17 -0.000045112 0.000063428 -0.000030175 6 17 -0.000059877 -0.000004749 -0.000014639 7 17 -0.000064888 -0.000031955 -0.000062518 8 17 -0.000061067 0.000020363 -0.000016473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708647 RMS 0.000266758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000849966 RMS 0.000203002 Search for a local minimum. Step number 22 out of a maximum of 39 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 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -3.61D-06 DEPred=-1.42D-06 R= 2.55D+00 SS= 1.41D+00 RLast= 1.23D-02 DXNew= 1.7984D+00 3.6879D-02 Trust test= 2.55D+00 RLast= 1.23D-02 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 ITU= 1 0 Eigenvalues --- 0.00632 0.04096 0.05371 0.06054 0.09938 Eigenvalues --- 0.16491 0.17088 0.17090 0.17108 0.18732 Eigenvalues --- 0.18908 0.19950 0.20221 0.21437 0.24890 Eigenvalues --- 0.39244 0.63776 7.01895 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.87979939D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.12642 -2.41512 0.00000 0.33782 -0.04912 Iteration 1 RMS(Cart)= 0.01145921 RMS(Int)= 0.00004213 Iteration 2 RMS(Cart)= 0.00004704 RMS(Int)= 0.00001890 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001890 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.77128 0.00022 0.00015 0.00110 0.00126 4.77254 R2 4.76315 0.00014 -0.00292 0.00067 -0.00223 4.76092 R3 4.09929 0.00002 0.00009 -0.00006 0.00003 4.09932 R4 4.09907 0.00002 0.00011 -0.00006 0.00005 4.09912 R5 4.76249 0.00024 0.00016 0.00111 0.00128 4.76377 R6 4.78889 -0.00085 -0.00392 0.00035 -0.00356 4.78533 R7 4.09866 0.00002 0.00009 -0.00006 0.00004 4.09869 R8 4.09844 0.00002 0.00010 -0.00004 0.00006 4.09850 R9 6.83175 0.00028 -0.00240 0.00256 0.00012 6.83187 A1 1.90748 0.00011 -0.00048 0.00014 -0.00034 1.90715 A2 1.91070 0.00007 -0.00057 -0.00010 -0.00066 1.91004 A3 1.91380 -0.00009 0.00139 -0.00015 0.00125 1.91505 A4 1.91587 -0.00007 0.00043 -0.00026 0.00017 1.91604 A5 2.14103 -0.00001 -0.00055 0.00007 -0.00047 2.14055 A6 1.91138 0.00009 -0.00114 0.00014 -0.00099 1.91039 A7 1.91468 0.00005 -0.00150 -0.00013 -0.00163 1.91304 A8 1.90981 -0.00014 0.00174 -0.00018 0.00156 1.91137 A9 1.91183 -0.00012 0.00091 -0.00029 0.00063 1.91245 A10 2.14321 -0.00003 -0.00006 0.00010 0.00005 2.14326 A11 1.54741 -0.00023 -0.00053 -0.00050 -0.00109 1.54632 A12 1.54367 0.00001 0.00094 -0.00026 0.00061 1.54428 D1 -1.92353 -0.00001 -0.00810 -0.00181 -0.00991 -1.93344 D2 1.96993 -0.00015 -0.00642 -0.00195 -0.00837 1.96156 D3 1.91791 0.00019 0.00636 0.00206 0.00842 1.92633 D4 -1.96512 0.00002 0.00729 0.00178 0.00906 -1.95606 D5 1.91859 0.00003 0.00841 0.00179 0.01020 1.92879 D6 -1.96470 0.00012 0.00593 0.00193 0.00787 -1.95682 D7 -1.91998 -0.00024 -0.00580 -0.00208 -0.00788 -1.92786 D8 1.96733 0.00003 -0.00815 -0.00180 -0.00994 1.95739 Item Value Threshold Converged? Maximum Force 0.000850 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.024289 0.001800 NO RMS Displacement 0.011461 0.001200 NO Predicted change in Energy=-2.458640D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.181505 2.996999 -0.117664 2 13 0 -1.549486 -0.371229 -1.087756 3 35 0 -0.159459 0.817748 0.646885 4 35 0 -2.597807 1.810875 -1.830679 5 17 0 0.332801 4.186473 -1.116542 6 17 0 -2.445080 3.792878 1.455619 7 17 0 -0.256246 -1.125071 -2.657319 8 17 0 -3.044316 -1.598553 -0.106438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.524408 0.000000 3 Br 2.525520 2.520877 0.000000 4 Br 2.519370 2.532289 3.615268 0.000000 5 Cl 2.169269 4.931175 3.834098 3.839521 0.000000 6 Cl 2.169162 4.960911 3.837905 3.840758 3.806251 7 Cl 4.929241 2.168935 3.834276 3.845259 5.561787 8 Cl 4.958759 2.168831 3.837760 3.846632 6.774346 6 7 8 6 Cl 0.000000 7 Cl 6.774473 0.000000 8 Cl 5.645054 3.808480 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 -1.760382 0.002362 -0.003744 2 13 0 1.764023 0.002403 0.000596 3 35 0 0.002921 0.002774 1.804298 4 35 0 -0.005210 -0.031471 -1.810799 5 17 0 -2.780329 1.916887 -0.009538 6 17 0 -2.822123 -1.888988 0.023882 7 17 0 2.781454 1.917822 -0.016147 8 17 0 2.822928 -1.890283 0.017596 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4941859 0.2851230 0.2837048 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1732.5641626789 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=31150157. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22198484 A.U. after 9 cycles Convg = 0.9896D-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 0.000261642 0.000171248 0.000295718 2 13 -0.000180652 0.000476846 -0.000119111 3 35 0.000338742 -0.000089496 0.000366028 4 35 -0.000076749 -0.000625662 -0.000277958 5 17 -0.000069468 0.000054973 -0.000068423 6 17 -0.000080110 0.000001623 -0.000035783 7 17 -0.000101338 -0.000010665 -0.000099903 8 17 -0.000092067 0.000021133 -0.000060567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625662 RMS 0.000227666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000660456 RMS 0.000195074 Search for a local minimum. Step number 23 out of a maximum of 39 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 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -6.36D-06 DEPred=-2.46D-06 R= 2.59D+00 SS= 1.41D+00 RLast= 2.61D-02 DXNew= 1.7984D+00 7.8208D-02 Trust test= 2.59D+00 RLast= 2.61D-02 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 ITU= 0 1 0 Eigenvalues --- 0.00448 0.03544 0.05409 0.06052 0.09855 Eigenvalues --- 0.16492 0.17088 0.17090 0.17108 0.18742 Eigenvalues --- 0.18931 0.19948 0.20178 0.21396 0.24800 Eigenvalues --- 0.32025 0.63686 6.94967 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.73872678D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.61945 -4.19333 0.00000 1.97258 -0.39871 Iteration 1 RMS(Cart)= 0.01838091 RMS(Int)= 0.00009965 Iteration 2 RMS(Cart)= 0.00012089 RMS(Int)= 0.00002604 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002604 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.77254 0.00014 0.00139 0.00133 0.00273 4.77528 R2 4.76092 0.00030 -0.00139 0.00056 -0.00081 4.76011 R3 4.09932 0.00001 0.00053 -0.00033 0.00019 4.09952 R4 4.09912 0.00002 0.00068 -0.00037 0.00031 4.09943 R5 4.76377 0.00021 0.00180 0.00124 0.00306 4.76683 R6 4.78533 -0.00066 -0.00354 0.00042 -0.00310 4.78223 R7 4.09869 0.00002 0.00051 -0.00028 0.00023 4.09892 R8 4.09850 0.00002 0.00067 -0.00031 0.00036 4.09886 R9 6.83187 0.00026 0.00405 0.00283 0.00684 6.83870 A1 1.90715 0.00018 0.00215 -0.00022 0.00193 1.90908 A2 1.91004 0.00010 0.00091 -0.00048 0.00044 1.91047 A3 1.91505 -0.00015 -0.00105 -0.00003 -0.00107 1.91398 A4 1.91604 -0.00013 -0.00229 0.00003 -0.00225 1.91379 A5 2.14055 0.00001 -0.00045 0.00028 -0.00016 2.14040 A6 1.91039 0.00020 0.00181 -0.00001 0.00181 1.91220 A7 1.91304 0.00012 0.00020 -0.00019 0.00002 1.91306 A8 1.91137 -0.00020 -0.00096 -0.00011 -0.00106 1.91031 A9 1.91245 -0.00020 -0.00204 -0.00010 -0.00213 1.91032 A10 2.14326 -0.00004 -0.00018 0.00004 -0.00010 2.14316 A11 1.54632 -0.00015 -0.00204 -0.00064 -0.00276 1.54356 A12 1.54428 -0.00001 -0.00037 -0.00031 -0.00077 1.54351 D1 -1.93344 0.00010 -0.01361 0.00042 -0.01319 -1.94663 D2 1.96156 -0.00017 -0.01574 0.00065 -0.01509 1.94647 D3 1.92633 0.00020 0.01646 -0.00059 0.01587 1.94220 D4 -1.95606 -0.00005 0.01278 -0.00019 0.01259 -1.94347 D5 1.92879 -0.00008 0.01371 -0.00045 0.01327 1.94206 D6 -1.95682 0.00016 0.01538 -0.00058 0.01479 -1.94203 D7 -1.92786 -0.00028 -0.01628 0.00037 -0.01592 -1.94378 D8 1.95739 0.00014 -0.01338 0.00050 -0.01287 1.94452 Item Value Threshold Converged? Maximum Force 0.000660 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.039038 0.001800 NO RMS Displacement 0.018397 0.001200 NO Predicted change in Energy=-9.070256D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.179365 2.995323 -0.117567 2 13 0 -1.547355 -0.370054 -1.087232 3 35 0 -0.142781 0.818288 0.638459 4 35 0 -2.583273 1.811987 -1.842044 5 17 0 0.326075 4.204355 -1.106539 6 17 0 -2.456359 3.772220 1.454597 7 17 0 -0.267176 -1.143466 -2.658147 8 17 0 -3.050866 -1.578533 -0.095422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.521566 0.000000 3 Br 2.526967 2.522497 0.000000 4 Br 2.518941 2.530646 3.618885 0.000000 5 Cl 2.169371 4.943210 3.838007 3.837798 0.000000 6 Cl 2.169327 4.944251 3.839849 3.837507 3.806323 7 Cl 4.941276 2.169054 3.838172 3.842530 5.599877 8 Cl 4.941980 2.169022 3.839308 3.842520 6.772583 6 7 8 6 Cl 0.000000 7 Cl 6.772825 0.000000 8 Cl 5.602370 3.808644 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 -1.759102 -0.000205 -0.002636 2 13 0 1.762461 -0.000204 0.001605 3 35 0 0.002706 0.011710 1.808843 4 35 0 -0.004534 -0.011879 -1.809958 5 17 0 -2.799505 1.903400 -0.007589 6 17 0 -2.801019 -1.902856 0.014963 7 17 0 2.800369 1.904344 -0.013950 8 17 0 2.801349 -1.904227 0.009658 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4936735 0.2853146 0.2837383 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1732.4357979462 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=31150157. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22199332 A.U. after 9 cycles Convg = 0.9002D-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 0.000303360 0.000245247 0.000328738 2 13 -0.000129637 0.000316422 -0.000120006 3 35 0.000034845 0.000028701 0.000100268 4 35 -0.000122217 -0.000557561 -0.000233207 5 17 -0.000031688 -0.000011362 -0.000011692 6 17 0.000000645 -0.000027076 -0.000015530 7 17 -0.000049391 -0.000002668 -0.000014872 8 17 -0.000005916 0.000008297 -0.000033699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557561 RMS 0.000181431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000446324 RMS 0.000119799 Search for a local minimum. Step number 24 out of a maximum of 39 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 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -8.48D-06 DEPred=-9.07D-06 R= 9.35D-01 SS= 1.41D+00 RLast= 4.16D-02 DXNew= 1.7984D+00 1.2468D-01 Trust test= 9.35D-01 RLast= 4.16D-02 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 ITU= 0 0 1 0 Eigenvalues --- 0.00431 0.03026 0.05411 0.06776 0.09712 Eigenvalues --- 0.15467 0.16483 0.17088 0.17091 0.17112 Eigenvalues --- 0.18755 0.19008 0.19968 0.20387 0.21591 Eigenvalues --- 0.25026 0.63518 6.86681 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.75611727D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11352 0.58478 -2.67589 2.52716 -0.54956 Iteration 1 RMS(Cart)= 0.00269430 RMS(Int)= 0.00000408 Iteration 2 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.77528 -0.00001 0.00067 -0.00005 0.00062 4.77589 R2 4.76011 0.00045 0.00064 0.00000 0.00064 4.76075 R3 4.09952 -0.00002 -0.00002 -0.00011 -0.00013 4.09938 R4 4.09943 -0.00002 0.00000 -0.00010 -0.00011 4.09933 R5 4.76683 0.00008 0.00075 0.00006 0.00081 4.76764 R6 4.78223 -0.00041 0.00032 -0.00013 0.00019 4.78241 R7 4.09892 -0.00002 -0.00002 -0.00008 -0.00010 4.09882 R8 4.09886 -0.00002 0.00001 -0.00008 -0.00007 4.09879 R9 6.83870 0.00005 0.00225 -0.00013 0.00212 6.84083 A1 1.90908 0.00007 0.00049 0.00009 0.00058 1.90966 A2 1.91047 -0.00001 0.00015 -0.00026 -0.00011 1.91036 A3 1.91398 -0.00001 -0.00049 0.00004 -0.00045 1.91353 A4 1.91379 -0.00002 -0.00057 0.00002 -0.00056 1.91323 A5 2.14040 0.00003 0.00011 0.00010 0.00021 2.14061 A6 1.91220 0.00008 0.00059 0.00025 0.00084 1.91303 A7 1.91306 0.00002 0.00024 -0.00001 0.00022 1.91329 A8 1.91031 -0.00005 -0.00055 0.00005 -0.00051 1.90980 A9 1.91032 -0.00007 -0.00064 -0.00003 -0.00067 1.90965 A10 2.14316 -0.00003 0.00004 -0.00018 -0.00015 2.14301 A11 1.54356 -0.00001 -0.00048 0.00001 -0.00046 1.54311 A12 1.54351 0.00000 -0.00039 0.00004 -0.00034 1.54318 D1 -1.94663 0.00006 -0.00152 0.00003 -0.00149 -1.94812 D2 1.94647 -0.00003 -0.00224 0.00004 -0.00220 1.94427 D3 1.94220 0.00001 0.00241 0.00001 0.00242 1.94462 D4 -1.94347 0.00002 0.00158 0.00022 0.00180 -1.94168 D5 1.94206 -0.00003 0.00147 0.00001 0.00148 1.94355 D6 -1.94203 0.00001 0.00228 -0.00004 0.00224 -1.93979 D7 -1.94378 -0.00008 -0.00252 -0.00019 -0.00270 -1.94648 D8 1.94452 0.00007 -0.00148 0.00005 -0.00144 1.94308 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.005880 0.001800 NO RMS Displacement 0.002695 0.001200 NO Predicted change in Energy=-2.471345D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.178796 2.995147 -0.117376 2 13 0 -1.546646 -0.369989 -1.086829 3 35 0 -0.140256 0.818426 0.637959 4 35 0 -2.581198 1.812081 -1.843758 5 17 0 0.324889 4.206959 -1.105458 6 17 0 -2.458024 3.769109 1.454342 7 17 0 -0.269131 -1.146063 -2.658529 8 17 0 -3.051938 -1.575550 -0.094246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.521262 0.000000 3 Br 2.527293 2.522926 0.000000 4 Br 2.519279 2.530745 3.620009 0.000000 5 Cl 2.169300 4.944840 3.839012 3.837430 0.000000 6 Cl 2.169271 4.941689 3.839930 3.837003 3.806428 7 Cl 4.943133 2.169004 3.839617 3.841891 5.605330 8 Cl 4.939683 2.168987 3.839940 3.841671 6.772217 6 7 8 6 Cl 0.000000 7 Cl 6.772435 0.000000 8 Cl 5.596091 3.808415 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 -1.759040 -0.000460 -0.002396 2 13 0 1.762219 -0.000466 0.002397 3 35 0 0.002258 0.008688 1.810049 4 35 0 -0.004169 -0.005017 -1.809929 5 17 0 -2.802169 1.901577 -0.003837 6 17 0 -2.797787 -1.904826 0.009140 7 17 0 2.803159 1.902393 -0.009700 8 17 0 2.798302 -1.905994 0.004150 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4935265 0.2853472 0.2837181 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1732.3398361323 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=31150157. SCF Done: E(RB3LYP) = -7438.22199377 A.U. after 7 cycles Convg = 0.3904D-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 0.000262491 0.000209329 0.000287509 2 13 -0.000156989 0.000353004 -0.000136023 3 35 -0.000027400 0.000039988 0.000019020 4 35 -0.000071263 -0.000557729 -0.000166598 5 17 -0.000002673 -0.000011794 -0.000003536 6 17 0.000004940 -0.000018367 0.000007719 7 17 -0.000012175 -0.000007068 -0.000001284 8 17 0.000003069 -0.000007362 -0.000006808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557729 RMS 0.000172075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000426722 RMS 0.000110598 Search for a local minimum. Step number 25 out of a maximum of 39 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 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -4.56D-07 DEPred=-2.47D-07 R= 1.84D+00 Trust test= 1.84D+00 RLast= 6.44D-03 DXMaxT set to 1.07D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 0 0 0 1 0 Eigenvalues --- 0.00405 0.02845 0.05344 0.07328 0.08609 Eigenvalues --- 0.10470 0.16481 0.17087 0.17088 0.17109 Eigenvalues --- 0.18614 0.18760 0.19854 0.20029 0.21243 Eigenvalues --- 0.24637 0.63102 6.40863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.58378760D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.80589 -1.08301 0.78662 -1.01861 0.50911 Iteration 1 RMS(Cart)= 0.00037282 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.77589 -0.00004 0.00018 -0.00010 0.00009 4.77598 R2 4.76075 0.00043 0.00020 0.00000 0.00020 4.76095 R3 4.09938 -0.00001 -0.00012 0.00003 -0.00009 4.09929 R4 4.09933 0.00000 -0.00012 0.00006 -0.00006 4.09927 R5 4.76764 0.00003 0.00026 -0.00002 0.00025 4.76789 R6 4.78241 -0.00040 0.00007 -0.00013 -0.00006 4.78236 R7 4.09882 0.00000 -0.00010 0.00005 -0.00005 4.09877 R8 4.09879 0.00000 -0.00010 0.00007 -0.00002 4.09877 R9 6.84083 -0.00001 0.00044 -0.00009 0.00034 6.84117 A1 1.90966 0.00002 0.00012 0.00003 0.00015 1.90981 A2 1.91036 -0.00003 -0.00017 -0.00018 -0.00035 1.91001 A3 1.91353 0.00002 -0.00003 -0.00003 -0.00005 1.91348 A4 1.91323 0.00001 -0.00004 -0.00002 -0.00006 1.91317 A5 2.14061 0.00002 0.00006 0.00016 0.00022 2.14082 A6 1.91303 0.00002 0.00026 0.00010 0.00036 1.91339 A7 1.91329 -0.00002 0.00003 -0.00004 -0.00001 1.91328 A8 1.90980 -0.00001 -0.00004 0.00000 -0.00003 1.90977 A9 1.90965 -0.00002 -0.00008 -0.00003 -0.00011 1.90954 A10 2.14301 -0.00002 -0.00017 -0.00003 -0.00020 2.14281 A11 1.54311 0.00001 -0.00007 0.00000 -0.00007 1.54303 A12 1.54318 0.00000 -0.00003 0.00000 -0.00003 1.54314 D1 -1.94812 0.00003 -0.00010 0.00008 -0.00002 -1.94814 D2 1.94427 0.00000 -0.00014 0.00000 -0.00014 1.94413 D3 1.94462 -0.00003 0.00023 -0.00002 0.00020 1.94482 D4 -1.94168 0.00004 0.00026 0.00015 0.00041 -1.94127 D5 1.94355 0.00000 0.00011 -0.00003 0.00008 1.94363 D6 -1.93979 -0.00003 0.00015 -0.00002 0.00013 -1.93966 D7 -1.94648 -0.00002 -0.00038 -0.00006 -0.00044 -1.94692 D8 1.94308 0.00003 -0.00004 0.00000 -0.00004 1.94305 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.001072 0.001800 YES RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-4.522688D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.5273 -DE/DX = 0.0 ! ! R2 R(1,4) 2.5193 -DE/DX = 0.0004 ! ! R3 R(1,5) 2.1693 -DE/DX = 0.0 ! ! R4 R(1,6) 2.1693 -DE/DX = 0.0 ! ! R5 R(2,3) 2.5229 -DE/DX = 0.0 ! ! R6 R(2,4) 2.5307 -DE/DX = -0.0004 ! ! R7 R(2,7) 2.169 -DE/DX = 0.0 ! ! R8 R(2,8) 2.169 -DE/DX = 0.0 ! ! R9 R(3,4) 3.62 -DE/DX = 0.0 ! ! A1 A(3,1,5) 109.4156 -DE/DX = 0.0 ! ! A2 A(3,1,6) 109.4556 -DE/DX = 0.0 ! ! A3 A(4,1,5) 109.6373 -DE/DX = 0.0 ! ! A4 A(4,1,6) 109.62 -DE/DX = 0.0 ! ! A5 A(5,1,6) 122.6477 -DE/DX = 0.0 ! ! A6 A(3,2,7) 109.6088 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.6232 -DE/DX = 0.0 ! ! A8 A(4,2,7) 109.4237 -DE/DX = 0.0 ! ! A9 A(4,2,8) 109.4149 -DE/DX = 0.0 ! ! A10 A(7,2,8) 122.7853 -DE/DX = 0.0 ! ! A11 A(1,3,2) 88.4134 -DE/DX = 0.0 ! ! A12 A(1,4,2) 88.4175 -DE/DX = 0.0 ! ! D1 D(5,1,3,2) -111.6192 -DE/DX = 0.0 ! ! D2 D(6,1,3,2) 111.3983 -DE/DX = 0.0 ! ! D3 D(5,1,4,2) 111.4184 -DE/DX = 0.0 ! ! D4 D(6,1,4,2) -111.2499 -DE/DX = 0.0 ! ! D5 D(7,2,3,1) 111.357 -DE/DX = 0.0 ! ! D6 D(8,2,3,1) -111.1417 -DE/DX = 0.0 ! ! D7 D(7,2,4,1) -111.5253 -DE/DX = 0.0 ! ! D8 D(8,2,4,1) 111.3304 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.178796 2.995147 -0.117376 2 13 0 -1.546646 -0.369989 -1.086829 3 35 0 -0.140256 0.818426 0.637959 4 35 0 -2.581198 1.812081 -1.843758 5 17 0 0.324889 4.206959 -1.105458 6 17 0 -2.458024 3.769109 1.454342 7 17 0 -0.269131 -1.146063 -2.658529 8 17 0 -3.051938 -1.575550 -0.094246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.521262 0.000000 3 Br 2.527293 2.522926 0.000000 4 Br 2.519279 2.530745 3.620009 0.000000 5 Cl 2.169300 4.944840 3.839012 3.837430 0.000000 6 Cl 2.169271 4.941689 3.839930 3.837003 3.806428 7 Cl 4.943133 2.169004 3.839617 3.841891 5.605330 8 Cl 4.939683 2.168987 3.839940 3.841671 6.772217 6 7 8 6 Cl 0.000000 7 Cl 6.772435 0.000000 8 Cl 5.596091 3.808415 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 -1.759040 -0.000460 -0.002396 2 13 0 1.762219 -0.000466 0.002397 3 35 0 0.002258 0.008688 1.810049 4 35 0 -0.004169 -0.005017 -1.809929 5 17 0 -2.802169 1.901577 -0.003837 6 17 0 -2.797787 -1.904826 0.009140 7 17 0 2.803159 1.902393 -0.009700 8 17 0 2.798302 -1.905994 0.004150 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4935265 0.2853472 0.2837181 ********************************************************************** 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 -- -479.62448-479.62444-100.84572-100.84569-100.84527 Alpha occ. eigenvalues -- -100.84521 -62.17726 -62.17721 -55.79797 -55.79745 Alpha occ. eigenvalues -- -55.77986 -55.77977 -55.77930 -55.77915 -55.77760 Alpha occ. eigenvalues -- -55.77726 -9.41280 -9.41278 -9.41227 -9.41197 Alpha occ. eigenvalues -- -8.69490 -8.69487 -7.18239 -7.18238 -7.18193 Alpha occ. eigenvalues -- -7.18192 -7.17528 -7.17523 -7.17499 -7.17495 Alpha occ. eigenvalues -- -7.17483 -7.17473 -7.17454 -7.17450 -6.48235 Alpha occ. eigenvalues -- -6.48234 -6.48092 -6.48091 -6.47388 -6.47387 Alpha occ. eigenvalues -- -4.25840 -4.25783 -2.80750 -2.80705 -2.80684 Alpha occ. eigenvalues -- -2.80667 -2.80643 -2.80626 -2.57700 -2.57657 Alpha occ. eigenvalues -- -2.57637 -2.57634 -2.57107 -2.57071 -2.56996 Alpha occ. eigenvalues -- -2.56972 -2.56848 -2.56836 -0.87149 -0.85185 Alpha occ. eigenvalues -- -0.84567 -0.84420 -0.84207 -0.84160 -0.50624 Alpha occ. eigenvalues -- -0.49566 -0.43926 -0.43075 -0.42403 -0.40958 Alpha occ. eigenvalues -- -0.40846 -0.38961 -0.37242 -0.37234 -0.36156 Alpha occ. eigenvalues -- -0.35924 -0.35713 -0.35220 -0.35195 -0.34841 Alpha occ. eigenvalues -- -0.34546 -0.34339 Alpha virt. eigenvalues -- -0.10605 -0.09637 -0.06084 -0.00995 -0.00595 Alpha virt. eigenvalues -- 0.00105 0.01486 0.02730 0.12506 0.14903 Alpha virt. eigenvalues -- 0.15652 0.17117 0.18071 0.19423 0.20614 Alpha virt. eigenvalues -- 0.27211 0.49958 0.51497 0.52637 0.53807 Alpha virt. eigenvalues -- 0.55652 0.55704 0.55737 0.57567 0.62460 Alpha virt. eigenvalues -- 0.62529 0.64479 0.64835 0.64862 0.67321 Alpha virt. eigenvalues -- 0.68257 0.71427 0.74822 0.75680 0.75856 Alpha virt. eigenvalues -- 0.76003 0.79085 0.79428 0.95084 1.04879 Alpha virt. eigenvalues -- 24.26318 25.25464 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.408876 -0.076866 0.146092 0.146340 0.248782 0.248706 2 Al -0.076866 11.408325 0.146517 0.146245 -0.001995 -0.001992 3 Br 0.146092 0.146517 35.007076 -0.039536 -0.016942 -0.016915 4 Br 0.146340 0.146245 -0.039536 35.007110 -0.017072 -0.017095 5 Cl 0.248782 -0.001995 -0.016942 -0.017072 17.148902 -0.016432 6 Cl 0.248706 -0.001992 -0.016915 -0.017095 -0.016432 17.148922 7 Cl -0.001995 0.248679 -0.016979 -0.016823 0.000011 -0.000001 8 Cl -0.001990 0.248587 -0.016974 -0.016839 -0.000001 0.000011 7 8 1 Al -0.001995 -0.001990 2 Al 0.248679 0.248587 3 Br -0.016979 -0.016974 4 Br -0.016823 -0.016839 5 Cl 0.000011 -0.000001 6 Cl -0.000001 0.000011 7 Cl 17.148167 -0.016332 8 Cl -0.016332 17.148235 Mulliken atomic charges: 1 1 Al 0.882056 2 Al 0.882500 3 Br -0.192340 4 Br -0.192331 5 Cl -0.345253 6 Cl -0.345206 7 Cl -0.344729 8 Cl -0.344698 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.882056 2 Al 0.882500 3 Br -0.192340 4 Br -0.192331 5 Cl -0.345253 6 Cl -0.345206 7 Cl -0.344729 8 Cl -0.344698 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4168.6815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0355 Y= 0.0039 Z= 0.0001 Tot= 0.0357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -130.9997 YY= -130.5084 ZZ= -111.8469 XY= 0.0008 XZ= 0.0713 YZ= 0.0656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5481 YY= -6.0567 ZZ= 12.6048 XY= 0.0008 XZ= 0.0713 YZ= 0.0656 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2413 YYY= 0.1761 ZZZ= 0.0021 XYY= 0.0446 XXY= -0.0293 XXZ= 0.0040 XZZ= 0.0079 YZZ= 0.0350 YYZ= 0.0011 XYZ= 0.0055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3268.0374 YYYY= -1319.5226 ZZZZ= -841.2635 XXXY= -0.0034 XXXZ= 0.8548 YYYX= 0.0118 YYYZ= 0.7566 ZZZX= 0.2644 ZZZY= 0.7479 XXYY= -838.3180 XXZZ= -632.0164 YYZZ= -359.5259 XXYZ= 0.7002 YYXZ= 0.1460 ZZXY= 0.0002 N-N= 1.732339836132D+03 E-N=-2.124227848405D+04 KE= 7.443349537520D+03 1\1\GINC-CX1-15-37-1\FOpt\RB3LYP\3-21G\Al2Br2Cl4\SCAN-USER-1\25-Feb-20 13\0\\# opt b3lyp/3-21g geom=connectivity\\AlBr2Cl4 Optimisation (Isom er 1)\\0,1\Al,-1.17879629,2.9951468719,-0.1173761856\Al,-1.5466459146, -0.3699887029,-1.0868288324\Br,-0.1402555743,0.8184259633,0.6379585203 \Br,-2.5811980218,1.8120813458,-1.8437577721\Cl,0.324889293,4.20695888 39,-1.1054578228\Cl,-2.4580235409,3.7691087121,1.4543424552\Cl,-0.2691 305602,-1.1460626117,-2.6585291287\Cl,-3.0519382412,-1.5755499925,-0.0 942457338\\Version=EM64L-G09RevC.01\State=1-A\HF=-7438.2219938\RMSD=3. 904e-09\RMSF=1.721e-04\Dipole=-0.000319,-0.0131763,-0.0048416\Quadrupo le=1.7933839,-3.7761199,1.9827361,-2.6220706,6.3956069,-2.7244759\PG=C 01 [X(Al2Br2Cl4)]\\@ THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 18 minutes 58.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 13:27:07 2013.