Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72804/Gau-1104.inp -scrdir=/home/scan-user-1/run/72804/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 1105. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 25-Feb-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3908967.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; ------------------------------- Al2Br2Cl4 3-21G Optimisation TF ------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al 1.34653 -0.27869 0. Cl -1.11145 2.17917 1.82848 Cl -1.11024 2.17763 -1.83039 Cl 2.26043 -1.19294 1.82935 Cl 2.2605 -1.19247 -1.82955 Br -0.19672 -0.27869 0. Br 1.34646 1.2645 0. Al -0.19676 1.2645 -0.00027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.24 estimate D2E/DX2 ! ! R2 R(1,5) 2.24 estimate D2E/DX2 ! ! R3 R(1,6) 1.5432 estimate D2E/DX2 ! ! R4 R(1,7) 1.5432 estimate D2E/DX2 ! ! R5 R(2,8) 2.24 estimate D2E/DX2 ! ! R6 R(3,8) 2.24 estimate D2E/DX2 ! ! R7 R(6,8) 1.5432 estimate D2E/DX2 ! ! R8 R(7,8) 1.5432 estimate D2E/DX2 ! ! A1 A(4,1,5) 109.5156 estimate D2E/DX2 ! ! A2 A(4,1,6) 114.0787 estimate D2E/DX2 ! ! A3 A(4,1,7) 114.0896 estimate D2E/DX2 ! ! A4 A(5,1,6) 114.0807 estimate D2E/DX2 ! ! A5 A(5,1,7) 114.0763 estimate D2E/DX2 ! ! A6 A(6,1,7) 89.9977 estimate D2E/DX2 ! ! A7 A(1,6,8) 90.0016 estimate D2E/DX2 ! ! A8 A(1,7,8) 90.0022 estimate D2E/DX2 ! ! A9 A(2,8,3) 109.5139 estimate D2E/DX2 ! ! A10 A(2,8,6) 114.0921 estimate D2E/DX2 ! ! A11 A(2,8,7) 114.0918 estimate D2E/DX2 ! ! A12 A(3,8,6) 114.067 estimate D2E/DX2 ! ! A13 A(3,8,7) 114.0758 estimate D2E/DX2 ! ! A14 A(6,8,7) 89.9985 estimate D2E/DX2 ! ! D1 D(4,1,6,8) 116.5645 estimate D2E/DX2 ! ! D2 D(5,1,6,8) -116.53 estimate D2E/DX2 ! ! D3 D(7,1,6,8) 0.01 estimate D2E/DX2 ! ! D4 D(4,1,7,8) -116.5547 estimate D2E/DX2 ! ! D5 D(5,1,7,8) 116.5339 estimate D2E/DX2 ! ! D6 D(6,1,7,8) -0.01 estimate D2E/DX2 ! ! D7 D(1,6,8,2) -116.5703 estimate D2E/DX2 ! ! D8 D(1,6,8,3) 116.5268 estimate D2E/DX2 ! ! D9 D(1,6,8,7) -0.01 estimate D2E/DX2 ! ! D10 D(1,7,8,2) 116.5706 estimate D2E/DX2 ! ! D11 D(1,7,8,3) -116.5189 estimate D2E/DX2 ! ! D12 D(1,7,8,6) 0.01 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.346526 -0.278689 0.000000 2 17 0 -1.111452 2.179172 1.828478 3 17 0 -1.110243 2.177634 -1.830390 4 17 0 2.260425 -1.192941 1.829352 5 17 0 2.260496 -1.192467 -1.829554 6 35 0 -0.196721 -0.278689 0.000000 7 35 0 1.346465 1.264501 0.000000 8 13 0 -0.196764 1.264498 -0.000270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 3.927603 0.000000 3 Cl 3.926775 3.658868 0.000000 4 Cl 2.240000 4.768721 6.009650 0.000000 5 Cl 2.240000 6.009924 4.766495 3.658906 0.000000 6 Br 1.543247 3.197052 3.196619 3.196867 3.196901 7 Br 1.543190 3.197078 3.196804 3.197011 3.196782 8 Al 2.182469 2.240000 2.240000 3.927379 3.926969 6 7 8 6 Br 0.000000 7 Br 2.182397 0.000000 8 Al 1.543187 1.543229 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 1.091243 -0.000116 0.000036 2 17 0 -2.384571 -1.828990 0.000143 3 17 0 -2.383046 1.829878 -0.000210 4 17 0 2.384150 -1.829321 -0.000202 5 17 0 2.383449 1.829585 0.000063 6 35 0 -0.000038 -0.000276 -1.091164 7 35 0 0.000040 -0.000205 1.091234 8 13 0 -1.091226 -0.000095 0.000044 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7702981 0.4826729 0.3807722 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 2276.6118587230 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149617. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7436.00417151 A.U. after 13 cycles Convg = 0.1227D-08 -V/T = 1.9972 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -479.68793-479.68766-100.83730-100.83718-100.83715 Alpha occ. eigenvalues -- -100.83705 -62.27959 -62.27949 -55.87713 -55.87638 Alpha occ. eigenvalues -- -55.87569 -55.87535 -55.87457 -55.87397 -55.85545 Alpha occ. eigenvalues -- -55.85523 -9.40374 -9.40324 -9.40316 -9.40277 Alpha occ. eigenvalues -- -8.84833 -8.84829 -7.17254 -7.17248 -7.17245 Alpha occ. eigenvalues -- -7.17239 -7.16610 -7.16599 -7.16592 -7.16581 Alpha occ. eigenvalues -- -7.16565 -7.16564 -7.16541 -7.16534 -6.63909 Alpha occ. eigenvalues -- -6.63903 -6.63745 -6.63708 -6.61620 -6.61616 Alpha occ. eigenvalues -- -4.43121 -4.43001 -2.98736 -2.97858 -2.97846 Alpha occ. eigenvalues -- -2.97597 -2.94746 -2.94645 -2.74165 -2.73505 Alpha occ. eigenvalues -- -2.73438 -2.73394 -2.71973 -2.71936 -2.71771 Alpha occ. eigenvalues -- -2.71683 -2.71660 -2.71567 -1.29848 -1.03109 Alpha occ. eigenvalues -- -0.85350 -0.84011 -0.83943 -0.83272 -0.69650 Alpha occ. eigenvalues -- -0.67334 -0.62108 -0.61287 -0.50564 -0.44510 Alpha occ. eigenvalues -- -0.41868 -0.41627 -0.40717 -0.37250 -0.36357 Alpha occ. eigenvalues -- -0.35896 -0.35308 -0.34700 -0.34531 -0.33979 Alpha occ. eigenvalues -- -0.33723 -0.33573 Alpha virt. eigenvalues -- -0.04977 -0.02965 -0.00631 0.00342 0.00446 Alpha virt. eigenvalues -- 0.06049 0.07217 0.08672 0.10018 0.11012 Alpha virt. eigenvalues -- 0.12429 0.15732 0.16762 0.21983 0.23830 Alpha virt. eigenvalues -- 0.37796 0.39522 0.43485 0.51760 0.54085 Alpha virt. eigenvalues -- 0.54546 0.56206 0.56525 0.58762 0.60520 Alpha virt. eigenvalues -- 0.62781 0.64975 0.65348 0.66945 0.68085 Alpha virt. eigenvalues -- 0.71114 0.72832 0.77011 0.77918 0.78742 Alpha virt. eigenvalues -- 0.80232 0.83428 0.84942 0.88191 1.06014 Alpha virt. eigenvalues -- 24.84589 26.35934 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 13.904371 -0.033658 -0.033655 0.338261 0.338241 -0.139047 2 Cl -0.033658 17.144572 -0.024222 0.000400 -0.000050 -0.066953 3 Cl -0.033655 -0.024222 17.144721 -0.000050 0.000402 -0.067001 4 Cl 0.338261 0.000400 -0.000050 17.144646 -0.024219 -0.066985 5 Cl 0.338241 -0.000050 0.000402 -0.024219 17.144647 -0.066954 6 Br -0.139047 -0.066953 -0.067001 -0.066985 -0.066954 35.782998 7 Br -0.139165 -0.066950 -0.066972 -0.066962 -0.066973 -0.842740 8 Al -1.212406 0.338287 0.338225 -0.033642 -0.033667 -0.139148 7 8 1 Al -0.139165 -1.212406 2 Cl -0.066950 0.338287 3 Cl -0.066972 0.338225 4 Cl -0.066962 -0.033642 5 Cl -0.066973 -0.033667 6 Br -0.842740 -0.139148 7 Br 35.783068 -0.139129 8 Al -0.139129 13.904440 Mulliken atomic charges: 1 1 Al -0.022943 2 Cl -0.291426 3 Cl -0.291448 4 Cl -0.291449 5 Cl -0.291426 6 Br 0.605831 7 Br 0.605822 8 Al -0.022960 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.022943 2 Cl -0.291426 3 Cl -0.291448 4 Cl -0.291449 5 Cl -0.291426 6 Br 0.605831 7 Br 0.605822 8 Al -0.022960 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2878.0538 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0033 Z= 0.0006 Tot= 0.0034 Quadrupole moment (field-independent basis, Debye-Ang): XX= -137.4934 YY= -127.3179 ZZ= -108.0534 XY= 0.0019 XZ= 0.0004 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.2051 YY= -3.0297 ZZ= 16.2348 XY= 0.0019 XZ= 0.0004 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0009 YYY= -0.0310 ZZZ= 0.0024 XYY= -0.0001 XXY= 0.0053 XXZ= 0.0021 XZZ= 0.0001 YZZ= -0.0055 YYZ= 0.0009 XYZ= -0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2297.7902 YYYY= -1237.4417 ZZZZ= -375.2674 XXXY= 0.0007 XXXZ= 0.0053 YYYX= 0.0206 YYYZ= 0.0032 ZZZX= 0.0030 ZZZY= 0.0024 XXYY= -636.0598 XXZZ= -410.0917 YYZZ= -263.6643 XXYZ= 0.0023 YYXZ= 0.0020 ZZXY= 0.0009 N-N= 2.276611858723D+03 E-N=-2.232658044339D+04 KE= 7.457108665362D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 1.031687937 -1.031865345 0.000000470 2 17 0.004408962 -0.004406587 -0.012206909 3 17 0.004383202 -0.004371040 0.012197184 4 17 -0.004389360 0.004400604 -0.012203447 5 17 -0.004391096 0.004386762 0.012202266 6 35 -1.257645668 -1.257900951 0.000188390 7 35 1.257697880 1.257891956 0.000194035 8 13 -1.031751857 1.031864601 -0.000371988 ------------------------------------------------------------------- Cartesian Forces: Max 1.257900951 RMS 0.664179200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 1.140492840 RMS 0.394897374 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.11574 0.16372 0.17088 0.17088 0.17088 Eigenvalues --- 0.17088 0.19031 0.19031 0.19032 0.19033 Eigenvalues --- 0.19632 0.19968 0.20424 0.25000 1.06534 Eigenvalues --- 1.12434 1.32981 1.33015 RFO step: Lambda=-1.74318678D+00 EMin= 1.15742810D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.04473291 RMS(Int)= 0.00052959 Iteration 2 RMS(Cart)= 0.00076096 RMS(Int)= 0.00002311 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00002311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.01355 0.00000 -0.00280 -0.00280 4.23018 R2 4.23299 -0.01355 0.00000 -0.00280 -0.00280 4.23019 R3 2.91631 1.14028 0.00000 0.14687 0.14687 3.06319 R4 2.91621 1.14048 0.00000 0.14688 0.14688 3.06309 R5 4.23299 -0.01357 0.00000 -0.00281 -0.00281 4.23018 R6 4.23299 -0.01353 0.00000 -0.00280 -0.00280 4.23019 R7 2.91620 1.14049 0.00000 0.14688 0.14688 3.06308 R8 2.91628 1.14033 0.00000 0.14687 0.14687 3.06315 A1 1.91141 -0.00007 0.00000 -0.00033 -0.00040 1.91101 A2 1.99105 -0.03241 0.00000 -0.00636 -0.00638 1.98467 A3 1.99124 -0.03241 0.00000 -0.00636 -0.00638 1.98486 A4 1.99108 -0.03240 0.00000 -0.00636 -0.00638 1.98470 A5 1.99101 -0.03240 0.00000 -0.00636 -0.00638 1.98463 A6 1.57076 0.14511 0.00000 0.02894 0.02895 1.59970 A7 1.57082 -0.14510 0.00000 -0.02894 -0.02894 1.54188 A8 1.57083 -0.14511 0.00000 -0.02894 -0.02895 1.54189 A9 1.91138 -0.00006 0.00000 -0.00033 -0.00040 1.91098 A10 1.99128 -0.03242 0.00000 -0.00637 -0.00639 1.98490 A11 1.99128 -0.03243 0.00000 -0.00637 -0.00639 1.98489 A12 1.99084 -0.03237 0.00000 -0.00636 -0.00638 1.98447 A13 1.99100 -0.03238 0.00000 -0.00636 -0.00638 1.98462 A14 1.57077 0.14509 0.00000 0.02894 0.02894 1.59971 D1 2.03443 0.02902 0.00000 0.00592 0.00589 2.04033 D2 -2.03383 -0.02905 0.00000 -0.00593 -0.00590 -2.03973 D3 0.00017 -0.00001 0.00000 0.00000 0.00000 0.00017 D4 -2.03426 -0.02905 0.00000 -0.00593 -0.00590 -2.04016 D5 2.03390 0.02904 0.00000 0.00593 0.00590 2.03980 D6 -0.00017 0.00001 0.00000 0.00000 0.00000 -0.00017 D7 -2.03454 -0.02902 0.00000 -0.00592 -0.00590 -2.04043 D8 2.03378 0.02903 0.00000 0.00592 0.00590 2.03967 D9 -0.00017 0.00001 0.00000 0.00000 0.00000 -0.00017 D10 2.03454 0.02903 0.00000 0.00592 0.00590 2.04044 D11 -2.03364 -0.02906 0.00000 -0.00593 -0.00590 -2.03954 D12 0.00017 -0.00001 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 1.140493 0.000450 NO RMS Force 0.394897 0.000300 NO Maximum Displacement 0.095449 0.001800 NO RMS Displacement 0.044486 0.001200 NO Predicted change in Energy=-6.321043D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.373574 -0.305738 0.000005 2 17 0 -1.138152 2.205870 1.827002 3 17 0 -1.136944 2.204340 -1.828930 4 17 0 2.287128 -1.219638 1.827890 5 17 0 2.287198 -1.219170 -1.828080 6 35 0 -0.247225 -0.329198 0.000004 7 35 0 1.396967 1.315009 0.000004 8 13 0 -0.223814 1.291546 -0.000278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 3.994353 0.000000 3 Cl 3.993519 3.655932 0.000000 4 Cl 2.238517 4.844239 6.067967 0.000000 5 Cl 2.238518 6.068241 4.842021 3.655969 0.000000 6 Br 1.620968 3.249345 3.248909 3.249153 3.249190 7 Br 1.620915 3.249366 3.249095 3.249305 3.249072 8 Al 2.258974 2.238516 2.238519 3.994130 3.993712 6 7 8 6 Br 0.000000 7 Br 2.325249 0.000000 8 Al 1.620913 1.620951 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 1.129496 -0.000110 0.000035 2 17 0 -2.422321 -1.827529 0.000146 3 17 0 -2.420819 1.828403 -0.000211 4 17 0 2.421918 -1.827842 -0.000193 5 17 0 2.421203 1.828128 0.000057 6 35 0 -0.000036 -0.000284 -1.162590 7 35 0 0.000039 -0.000203 1.162658 8 13 0 -1.129479 -0.000096 0.000044 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7423966 0.4584284 0.3725714 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 2211.0959251742 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149617. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7436.60414129 A.U. after 13 cycles Convg = 0.8654D-09 -V/T = 1.9976 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.777721415 -0.777850249 0.000001481 2 17 0.004470031 -0.004467873 -0.011474429 3 17 0.004446598 -0.004435651 0.011467312 4 17 -0.004452295 0.004462578 -0.011472121 5 17 -0.004453531 0.004449774 0.011471236 6 35 -0.944583819 -0.944767719 0.000142500 7 35 0.944623065 0.944763898 0.000148346 8 13 -0.777771464 0.777845243 -0.000284325 ------------------------------------------------------------------- Cartesian Forces: Max 0.944767719 RMS 0.499594616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.858036822 RMS 0.296572416 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.00D-01 DEPred=-6.32D-01 R= 9.49D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0139D-01 Trust test= 9.49D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05885510 RMS(Int)= 0.03179322 Iteration 2 RMS(Cart)= 0.03023618 RMS(Int)= 0.00014262 Iteration 3 RMS(Cart)= 0.00005830 RMS(Int)= 0.00013780 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23018 -0.01301 -0.00561 0.00000 -0.00561 4.22458 R2 4.23019 -0.01300 -0.00560 0.00000 -0.00560 4.22458 R3 3.06319 0.85789 0.29374 0.00000 0.29374 3.35693 R4 3.06309 0.85803 0.29376 0.00000 0.29376 3.35685 R5 4.23018 -0.01302 -0.00561 0.00000 -0.00561 4.22457 R6 4.23019 -0.01299 -0.00560 0.00000 -0.00560 4.22459 R7 3.06308 0.85804 0.29376 0.00000 0.29376 3.35684 R8 3.06315 0.85792 0.29375 0.00000 0.29375 3.35690 A1 1.91101 -0.00044 -0.00080 0.00000 -0.00121 1.90980 A2 1.98467 -0.02204 -0.01276 0.00000 -0.01287 1.97179 A3 1.98486 -0.02205 -0.01277 0.00000 -0.01288 1.97198 A4 1.98470 -0.02204 -0.01276 0.00000 -0.01287 1.97183 A5 1.98463 -0.02203 -0.01276 0.00000 -0.01287 1.97176 A6 1.59970 0.09808 0.05789 0.00000 0.05790 1.65760 A7 1.54188 -0.09807 -0.05789 0.00000 -0.05790 1.48398 A8 1.54189 -0.09808 -0.05789 0.00000 -0.05790 1.48399 A9 1.91098 -0.00044 -0.00080 0.00000 -0.00121 1.90977 A10 1.98490 -0.02205 -0.01277 0.00000 -0.01288 1.97202 A11 1.98489 -0.02206 -0.01277 0.00000 -0.01288 1.97201 A12 1.98447 -0.02201 -0.01275 0.00000 -0.01286 1.97161 A13 1.98462 -0.02202 -0.01276 0.00000 -0.01287 1.97176 A14 1.59971 0.09806 0.05789 0.00000 0.05790 1.65761 D1 2.04033 0.01939 0.01179 0.00000 0.01163 2.05195 D2 -2.03973 -0.01941 -0.01180 0.00000 -0.01164 -2.05137 D3 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D4 -2.04016 -0.01941 -0.01180 0.00000 -0.01164 -2.05180 D5 2.03980 0.01940 0.01180 0.00000 0.01163 2.05143 D6 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D7 -2.04043 -0.01939 -0.01179 0.00000 -0.01163 -2.05206 D8 2.03967 0.01940 0.01179 0.00000 0.01163 2.05130 D9 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D10 2.04044 0.01939 0.01179 0.00000 0.01163 2.05207 D11 -2.03954 -0.01942 -0.01181 0.00000 -0.01164 -2.05118 D12 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.858037 0.000450 NO RMS Force 0.296572 0.000300 NO Maximum Displacement 0.196162 0.001800 NO RMS Displacement 0.087544 0.001200 NO Predicted change in Energy=-6.904825D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.423719 -0.355886 0.000014 2 17 0 -1.187867 2.255580 1.823785 3 17 0 -1.186660 2.254066 -1.825744 4 17 0 2.336849 -1.269346 1.824698 5 17 0 2.336914 -1.268891 -1.824868 6 35 0 -0.351017 -0.433002 0.000011 7 35 0 1.500757 1.418809 0.000013 8 13 0 -0.273964 1.341691 -0.000293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.119014 0.000000 3 Cl 4.118170 3.649529 0.000000 4 Cl 2.235551 4.984850 6.176996 0.000000 5 Cl 2.235553 6.177268 4.982650 3.649565 0.000000 6 Br 1.776411 3.354838 3.354402 3.354636 3.354678 7 Br 1.776366 3.354851 3.354587 3.354803 3.354561 8 Al 2.400812 2.235547 2.235557 4.118793 4.118361 6 7 8 6 Br 0.000000 7 Br 2.618830 0.000000 8 Al 1.776365 1.776396 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 1.200414 -0.000100 0.000032 2 17 0 -2.492611 -1.824338 0.000157 3 17 0 -2.491149 1.825191 -0.000217 4 17 0 2.492239 -1.824621 -0.000170 5 17 0 2.491501 1.824945 0.000041 6 35 0 -0.000032 -0.000305 -1.309383 7 35 0 0.000036 -0.000194 1.309447 8 13 0 -1.200398 -0.000097 0.000043 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6863032 0.4152904 0.3579008 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 2095.3397193949 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149909. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7437.38729092 A.U. after 12 cycles Convg = 0.2152D-08 -V/T = 1.9983 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.444127323 -0.444193489 0.000000290 2 17 0.004861100 -0.004859295 -0.009980742 3 17 0.004842038 -0.004832936 0.009979323 4 17 -0.004846611 0.004855414 -0.009980777 5 17 -0.004847194 0.004844212 0.009980937 6 35 -0.523396630 -0.523489157 0.000083273 7 35 0.523418449 0.523490535 0.000088028 8 13 -0.444158475 0.444184715 -0.000170333 ------------------------------------------------------------------- Cartesian Forces: Max 0.523490535 RMS 0.280305967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.480471329 RMS 0.165318712 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68170. Iteration 1 RMS(Cart)= 0.06272670 RMS(Int)= 0.09980336 Iteration 2 RMS(Cart)= 0.06402761 RMS(Int)= 0.03117874 Iteration 3 RMS(Cart)= 0.02961584 RMS(Int)= 0.00040965 Iteration 4 RMS(Cart)= 0.00000498 RMS(Int)= 0.00040964 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22458 -0.01211 -0.00943 0.00000 -0.00943 4.21515 R2 4.22458 -0.01211 -0.00942 0.00000 -0.00942 4.21516 R3 3.35693 0.48040 0.49399 0.00000 0.49399 3.85092 R4 3.35685 0.48047 0.49402 0.00000 0.49402 3.85086 R5 4.22457 -0.01212 -0.00944 0.00000 -0.00944 4.21514 R6 4.22459 -0.01210 -0.00941 0.00000 -0.00941 4.21518 R7 3.35684 0.48047 0.49402 0.00000 0.49402 3.85086 R8 3.35690 0.48042 0.49400 0.00000 0.49400 3.85090 A1 1.90980 0.00046 -0.00203 0.00000 -0.00326 1.90654 A2 1.97179 -0.00794 -0.02165 0.00000 -0.02199 1.94980 A3 1.97198 -0.00795 -0.02165 0.00000 -0.02200 1.94998 A4 1.97183 -0.00794 -0.02165 0.00000 -0.02199 1.94984 A5 1.97176 -0.00793 -0.02164 0.00000 -0.02199 1.94977 A6 1.65760 0.03374 0.09737 0.00000 0.09737 1.75498 A7 1.48398 -0.03374 -0.09737 0.00000 -0.09737 1.38661 A8 1.48399 -0.03374 -0.09737 0.00000 -0.09737 1.38662 A9 1.90977 0.00046 -0.00203 0.00000 -0.00326 1.90652 A10 1.97202 -0.00795 -0.02166 0.00000 -0.02200 1.95001 A11 1.97201 -0.00795 -0.02167 0.00000 -0.02201 1.95000 A12 1.97161 -0.00792 -0.02163 0.00000 -0.02197 1.94964 A13 1.97176 -0.00793 -0.02164 0.00000 -0.02198 1.94978 A14 1.65761 0.03373 0.09737 0.00000 0.09737 1.75498 D1 2.05195 0.00613 0.01955 0.00000 0.01908 2.07104 D2 -2.05137 -0.00615 -0.01957 0.00000 -0.01910 -2.07047 D3 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D4 -2.05180 -0.00615 -0.01957 0.00000 -0.01910 -2.07091 D5 2.05143 0.00614 0.01957 0.00000 0.01909 2.07053 D6 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D7 -2.05206 -0.00613 -0.01956 0.00000 -0.01909 -2.07115 D8 2.05130 0.00614 0.01956 0.00000 0.01909 2.07040 D9 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D10 2.05207 0.00613 0.01956 0.00000 0.01909 2.07116 D11 -2.05118 -0.00616 -0.01958 0.00000 -0.01911 -2.07029 D12 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.480471 0.000450 NO RMS Force 0.165319 0.000300 NO Maximum Displacement 0.344685 0.001800 NO RMS Displacement 0.143334 0.001200 NO Predicted change in Energy=-3.131219D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.495785 -0.427956 0.000028 2 17 0 -1.259988 2.327694 1.817592 3 17 0 -1.258787 2.326209 -1.819596 4 17 0 2.408982 -1.341459 1.818542 5 17 0 2.409040 -1.341023 -1.818681 6 35 0 -0.533396 -0.615401 0.000021 7 35 0 1.683131 1.601201 0.000026 8 13 0 -0.346037 1.413757 -0.000315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.300167 0.000000 3 Cl 4.299317 3.637188 0.000000 4 Cl 2.230562 5.188837 6.335643 0.000000 5 Cl 2.230566 6.335908 5.186670 3.637222 0.000000 6 Br 2.037820 3.534588 3.534158 3.534369 3.534421 7 Br 2.037788 3.534584 3.534338 3.534559 3.534307 8 Al 2.604653 2.230554 2.230575 4.299952 4.299502 6 7 8 6 Br 0.000000 7 Br 3.134696 0.000000 8 Al 2.037790 2.037807 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 1.302333 -0.000086 0.000028 2 17 0 -2.594585 -1.818179 0.000221 3 17 0 -2.593180 1.819009 -0.000275 4 17 0 2.594253 -1.818424 -0.000085 5 17 0 2.593491 1.818798 -0.000031 6 35 0 -0.000024 -0.000383 -1.567319 7 35 0 0.000029 -0.000134 1.567377 8 13 0 -1.302320 -0.000097 0.000039 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5943185 0.3558075 0.3379906 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1936.2657629271 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149909. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7437.98551630 A.U. after 13 cycles Convg = 0.4017D-08 -V/T = 1.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.174459336 -0.174480103 -0.000002085 2 17 0.006232405 -0.006231077 -0.007871799 3 17 0.006220260 -0.006213139 0.007879780 4 17 -0.006222260 0.006229446 -0.007875554 5 17 -0.006222852 0.006220542 0.007877735 6 35 -0.175612057 -0.175638348 0.000032976 7 35 0.175619941 0.175641058 0.000036441 8 13 -0.174474771 0.174471622 -0.000077494 ------------------------------------------------------------------- Cartesian Forces: Max 0.175641058 RMS 0.101180487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.168744513 RMS 0.058280909 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99994. Iteration 1 RMS(Cart)= 0.06636548 RMS(Int)= 0.09985341 Iteration 2 RMS(Cart)= 0.06216509 RMS(Int)= 0.03123335 Iteration 3 RMS(Cart)= 0.02888634 RMS(Int)= 0.00050734 Iteration 4 RMS(Cart)= 0.00000421 RMS(Int)= 0.00050734 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21515 -0.01152 -0.00943 0.00000 -0.00943 4.20573 R2 4.21516 -0.01152 -0.00942 0.00000 -0.00942 4.20574 R3 3.85092 0.16872 0.49396 0.00000 0.49396 4.34488 R4 3.85086 0.16874 0.49398 0.00000 0.49398 4.34484 R5 4.21514 -0.01152 -0.00943 0.00000 -0.00943 4.20570 R6 4.21518 -0.01151 -0.00941 0.00000 -0.00941 4.20576 R7 3.85086 0.16874 0.49399 0.00000 0.49399 4.34485 R8 3.85090 0.16873 0.49396 0.00000 0.49396 4.34486 A1 1.90654 0.00494 -0.00326 0.00000 -0.00476 1.90178 A2 1.94980 0.00203 -0.02199 0.00000 -0.02244 1.92737 A3 1.94998 0.00202 -0.02199 0.00000 -0.02244 1.92754 A4 1.94984 0.00203 -0.02199 0.00000 -0.02244 1.92741 A5 1.94977 0.00203 -0.02198 0.00000 -0.02243 1.92734 A6 1.75498 -0.01424 0.09737 0.00000 0.09733 1.85230 A7 1.38661 0.01424 -0.09736 0.00000 -0.09733 1.28929 A8 1.38662 0.01424 -0.09737 0.00000 -0.09733 1.28929 A9 1.90652 0.00494 -0.00326 0.00000 -0.00476 1.90176 A10 1.95001 0.00202 -0.02200 0.00000 -0.02245 1.92756 A11 1.95000 0.00202 -0.02201 0.00000 -0.02245 1.92754 A12 1.94964 0.00204 -0.02197 0.00000 -0.02242 1.92722 A13 1.94978 0.00203 -0.02198 0.00000 -0.02243 1.92735 A14 1.75498 -0.01424 0.09736 0.00000 0.09732 1.85231 D1 2.07104 -0.00470 0.01908 0.00000 0.01851 2.08955 D2 -2.07047 0.00469 -0.01910 0.00000 -0.01853 -2.08900 D3 0.00017 0.00000 0.00000 0.00000 0.00000 0.00016 D4 -2.07091 0.00469 -0.01910 0.00000 -0.01853 -2.08944 D5 2.07053 -0.00469 0.01909 0.00000 0.01852 2.08905 D6 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00016 D7 -2.07115 0.00470 -0.01908 0.00000 -0.01852 -2.08966 D8 2.07040 -0.00469 0.01909 0.00000 0.01852 2.08892 D9 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00016 D10 2.07116 -0.00470 0.01909 0.00000 0.01852 2.08968 D11 -2.07029 0.00468 -0.01911 0.00000 -0.01854 -2.08883 D12 0.00017 0.00000 0.00000 0.00000 0.00000 0.00016 Item Value Threshold Converged? Maximum Force 0.168745 0.000450 NO RMS Force 0.058281 0.000300 NO Maximum Displacement 0.361392 0.001800 NO RMS Displacement 0.139438 0.001200 NO Predicted change in Energy=-8.197738D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.551852 -0.484029 0.000039 2 17 0 -1.317061 2.384763 1.810434 3 17 0 -1.315868 2.383309 -1.812476 4 17 0 2.466069 -1.398528 1.811415 5 17 0 2.466119 -1.398111 -1.811529 6 35 0 -0.724614 -0.806642 0.000029 7 35 0 1.874345 1.792434 0.000038 8 13 0 -0.402111 1.469824 -0.000333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.442765 0.000000 3 Cl 4.441920 3.622911 0.000000 4 Cl 2.225575 5.350268 6.460489 0.000000 5 Cl 2.225580 6.460743 5.348136 3.622943 0.000000 6 Br 2.299212 3.716669 3.716253 3.716438 3.716498 7 Br 2.299193 3.716647 3.716423 3.716647 3.716389 8 Al 2.763243 2.225561 2.225594 4.442559 4.442097 6 7 8 6 Br 0.000000 7 Br 3.675566 0.000000 8 Al 2.299197 2.299202 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 1.381627 0.000026 0.000075 2 17 0 -2.675284 -0.000467 1.811049 3 17 0 -2.673929 0.000412 -1.811862 4 17 0 2.674984 -0.000745 1.811265 5 17 0 2.674207 0.000650 -1.811678 6 35 0 -0.000012 -1.837758 -0.000279 7 35 0 0.000019 1.837808 0.000810 8 13 0 -1.381616 0.000033 0.000097 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5094176 0.3234232 0.3087809 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1809.8128967652 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149909. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.16668672 A.U. after 13 cycles Convg = 0.8550D-08 -V/T = 1.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.070489348 -0.070495938 -0.000003996 2 17 0.007639087 -0.007638049 -0.006261325 3 17 0.007632758 -0.007627235 0.006276639 4 17 -0.007632157 0.007638178 -0.006268033 5 17 -0.007633562 0.007631638 0.006271631 6 35 -0.036787876 -0.036792871 0.000012835 7 35 0.036790341 0.036794567 0.000014534 8 13 -0.070497939 0.070489711 -0.000042285 ------------------------------------------------------------------- Cartesian Forces: Max 0.070497939 RMS 0.032860231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.044261988 RMS 0.019294293 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.100 exceeds DXMaxT= 0.505 scaled by 0.917 Quartic linear search produced a step of 0.99993. Iteration 1 RMS(Cart)= 0.07166362 RMS(Int)= 0.09988367 Iteration 2 RMS(Cart)= 0.06031624 RMS(Int)= 0.03126578 Iteration 3 RMS(Cart)= 0.02813584 RMS(Int)= 0.00050208 Iteration 4 RMS(Cart)= 0.00000368 RMS(Int)= 0.00050208 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20573 -0.01138 -0.00943 0.00000 -0.00943 4.19630 R2 4.20574 -0.01138 -0.00942 0.00000 -0.00942 4.19632 R3 4.34488 0.04426 0.49392 0.00000 0.49392 4.83880 R4 4.34484 0.04426 0.49395 0.00000 0.49395 4.83879 R5 4.20570 -0.01137 -0.00943 0.00000 -0.00943 4.19627 R6 4.20576 -0.01137 -0.00941 0.00000 -0.00941 4.19635 R7 4.34485 0.04426 0.49395 0.00000 0.49395 4.83880 R8 4.34486 0.04426 0.49393 0.00000 0.49393 4.83879 A1 1.90178 0.00981 -0.00476 0.00000 -0.00624 1.89555 A2 1.92737 0.00454 -0.02244 0.00000 -0.02291 1.90446 A3 1.92754 0.00453 -0.02244 0.00000 -0.02292 1.90462 A4 1.92741 0.00454 -0.02243 0.00000 -0.02291 1.90450 A5 1.92734 0.00454 -0.02243 0.00000 -0.02291 1.90443 A6 1.85230 -0.02865 0.09732 0.00000 0.09724 1.94954 A7 1.28929 0.02865 -0.09732 0.00000 -0.09724 1.19205 A8 1.28929 0.02865 -0.09732 0.00000 -0.09724 1.19205 A9 1.90176 0.00981 -0.00476 0.00000 -0.00623 1.89552 A10 1.92756 0.00454 -0.02245 0.00000 -0.02292 1.90464 A11 1.92754 0.00454 -0.02245 0.00000 -0.02293 1.90462 A12 1.92722 0.00455 -0.02242 0.00000 -0.02289 1.90433 A13 1.92735 0.00454 -0.02243 0.00000 -0.02290 1.90445 A14 1.85231 -0.02865 0.09732 0.00000 0.09724 1.94954 D1 2.08955 -0.00910 0.01851 0.00000 0.01796 2.10751 D2 -2.08900 0.00910 -0.01853 0.00000 -0.01798 -2.10698 D3 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D4 -2.08944 0.00910 -0.01853 0.00000 -0.01798 -2.10742 D5 2.08905 -0.00910 0.01852 0.00000 0.01797 2.10702 D6 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D7 -2.08966 0.00911 -0.01851 0.00000 -0.01797 -2.10763 D8 2.08892 -0.00910 0.01852 0.00000 0.01797 2.10689 D9 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D10 2.08968 -0.00911 0.01852 0.00000 0.01797 2.10764 D11 -2.08883 0.00909 -0.01854 0.00000 -0.01799 -2.10682 D12 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 Item Value Threshold Converged? Maximum Force 0.044262 0.000450 NO RMS Force 0.019294 0.000300 NO Maximum Displacement 0.375895 0.001800 NO RMS Displacement 0.136894 0.001200 NO Predicted change in Energy=-5.187272D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.591288 -0.523472 0.000048 2 17 0 -1.358424 2.426123 1.802331 3 17 0 -1.357241 2.424700 -1.804402 4 17 0 2.507447 -1.439888 1.803335 5 17 0 2.507489 -1.439490 -1.803429 6 35 0 -0.923506 -1.005557 0.000034 7 35 0 2.073233 1.991342 0.000047 8 13 0 -0.441555 1.509263 -0.000347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.544132 0.000000 3 Cl 4.543302 3.606734 0.000000 4 Cl 2.220587 5.467266 6.548788 0.000000 5 Cl 2.220595 6.549027 5.465172 3.606764 0.000000 6 Br 2.560585 3.900494 3.900100 3.900253 3.900320 7 Br 2.560578 3.900453 3.900255 3.900478 3.900219 8 Al 2.874798 2.220569 2.220613 4.543938 4.543469 6 7 8 6 Br 0.000000 7 Br 4.238141 0.000000 8 Al 2.560585 2.560577 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 1.437404 0.000028 0.000279 2 17 0 -2.734037 0.000050 1.802562 3 17 0 -2.732195 -0.000120 -1.804171 4 17 0 2.733229 -0.000186 1.803566 5 17 0 2.732977 0.000126 -1.803198 6 35 0 0.000008 -2.119049 0.000265 7 35 0 0.000001 2.119092 0.000278 8 13 0 -1.437394 0.000024 -0.000116 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4343026 0.3136575 0.2709652 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1707.0824290869 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149909. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.18583432 A.U. after 12 cycles Convg = 0.5872D-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 0.032089533 -0.032092596 -0.000004823 2 17 0.008640885 -0.008640219 -0.004806574 3 17 0.008639264 -0.008634963 0.004826900 4 17 -0.008636668 0.008641441 -0.004815354 5 17 -0.008638610 0.008637201 0.004819753 6 35 0.015651313 0.015652397 0.000004388 7 35 -0.015650869 -0.015651677 0.000005452 8 13 -0.032094848 0.032088417 -0.000029743 ------------------------------------------------------------------- Cartesian Forces: Max 0.032094848 RMS 0.015531066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030467931 RMS 0.012997600 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09135 0.11574 0.14436 0.17088 0.17088 Eigenvalues --- 0.17088 0.17095 0.17594 0.19104 0.19476 Eigenvalues --- 0.21593 0.21594 0.21594 0.21595 0.26270 Eigenvalues --- 1.11208 1.28914 1.32998 RFO step: Lambda=-2.36657593D-02 EMin= 9.13501831D-02 Quartic linear search produced a step of -0.32038. Iteration 1 RMS(Cart)= 0.09724689 RMS(Int)= 0.00513656 Iteration 2 RMS(Cart)= 0.00562236 RMS(Int)= 0.00116914 Iteration 3 RMS(Cart)= 0.00000829 RMS(Int)= 0.00116913 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19630 -0.01104 0.00302 -0.05697 -0.05395 4.14235 R2 4.19632 -0.01104 0.00302 -0.05698 -0.05396 4.14236 R3 4.83880 -0.00328 -0.15824 0.01400 -0.14425 4.69456 R4 4.83879 -0.00328 -0.15825 0.01400 -0.14426 4.69453 R5 4.19627 -0.01104 0.00302 -0.05696 -0.05394 4.14233 R6 4.19635 -0.01104 0.00302 -0.05698 -0.05397 4.14238 R7 4.83880 -0.00328 -0.15825 0.01399 -0.14426 4.69455 R8 4.83879 -0.00328 -0.15825 0.01400 -0.14425 4.69454 A1 1.89555 0.01383 0.00200 0.06791 0.06823 1.96378 A2 1.90446 0.00445 0.00734 0.01348 0.01873 1.92318 A3 1.90462 0.00444 0.00734 0.01343 0.01868 1.92331 A4 1.90450 0.00445 0.00734 0.01348 0.01872 1.92322 A5 1.90443 0.00445 0.00734 0.01349 0.01873 1.92316 A6 1.94954 -0.03047 -0.03115 -0.11683 -0.14907 1.80048 A7 1.19205 0.03047 0.03115 0.11683 0.14907 1.34111 A8 1.19205 0.03047 0.03115 0.11683 0.14907 1.34112 A9 1.89552 0.01383 0.00200 0.06792 0.06824 1.96376 A10 1.90464 0.00445 0.00734 0.01346 0.01871 1.92335 A11 1.90462 0.00445 0.00735 0.01346 0.01871 1.92333 A12 1.90433 0.00445 0.00733 0.01350 0.01874 1.92307 A13 1.90445 0.00444 0.00734 0.01346 0.01870 1.92315 A14 1.94954 -0.03047 -0.03115 -0.11683 -0.14907 1.80048 D1 2.10751 -0.01095 -0.00576 -0.04890 -0.05430 2.05321 D2 -2.10698 0.01095 0.00576 0.04888 0.05429 -2.05270 D3 0.00016 0.00000 0.00000 0.00002 0.00002 0.00018 D4 -2.10742 0.01095 0.00576 0.04889 0.05429 -2.05312 D5 2.10702 -0.01095 -0.00576 -0.04888 -0.05429 2.05274 D6 -0.00016 0.00000 0.00000 -0.00002 -0.00002 -0.00018 D7 -2.10763 0.01095 0.00576 0.04892 0.05432 -2.05331 D8 2.10689 -0.01095 -0.00576 -0.04887 -0.05428 2.05261 D9 -0.00016 0.00000 0.00000 -0.00002 -0.00002 -0.00018 D10 2.10764 -0.01095 -0.00576 -0.04891 -0.05432 2.05333 D11 -2.10682 0.01095 0.00576 0.04886 0.05427 -2.05255 D12 0.00016 0.00000 0.00000 0.00002 0.00002 0.00018 Item Value Threshold Converged? Maximum Force 0.030468 0.000450 NO RMS Force 0.012998 0.000300 NO Maximum Displacement 0.230824 0.001800 NO RMS Displacement 0.095589 0.001200 NO Predicted change in Energy=-1.440830D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.666498 -0.598690 0.000035 2 17 0 -1.378383 2.446061 1.821758 3 17 0 -1.377211 2.444713 -1.823793 4 17 0 2.527416 -1.459804 1.822761 5 17 0 2.527479 -1.459501 -1.822810 6 35 0 -0.801383 -0.883421 0.000026 7 35 0 1.951094 1.869195 0.000046 8 13 0 -0.516779 1.584469 -0.000405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.675520 0.000000 3 Cl 4.674699 3.645552 0.000000 4 Cl 2.192038 5.523682 6.617305 0.000000 5 Cl 2.192042 6.617556 5.521729 3.645571 0.000000 6 Br 2.484252 3.838891 3.838537 3.838683 3.838739 7 Br 2.484241 3.838857 3.838649 3.838837 3.838651 8 Al 3.087536 2.192027 2.192055 4.675325 4.674871 6 7 8 6 Br 0.000000 7 Br 3.892688 0.000000 8 Al 2.484247 2.484243 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 1.543772 0.000018 0.000265 2 17 0 -2.762248 0.000043 1.821988 3 17 0 -2.760466 -0.000081 -1.823563 4 17 0 2.761433 -0.000153 1.822991 5 17 0 2.761263 0.000105 -1.822580 6 35 0 -0.000001 -1.946330 0.000256 7 35 0 0.000007 1.946358 0.000276 8 13 0 -1.543764 0.000019 -0.000175 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4755766 0.3044625 0.2818479 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 1738.3236534182 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149909. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.20823765 A.U. after 12 cycles Convg = 0.9019D-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 0.023884403 -0.023887127 -0.000002387 2 17 0.004535417 -0.004535040 -0.000931468 3 17 0.004534798 -0.004532039 0.000943308 4 17 -0.004532823 0.004535848 -0.000936458 5 17 -0.004534140 0.004533151 0.000938888 6 35 0.003193300 0.003193131 0.000004689 7 35 -0.003192238 -0.003192005 0.000005673 8 13 -0.023888716 0.023884080 -0.000022246 ------------------------------------------------------------------- Cartesian Forces: Max 0.023888716 RMS 0.010187691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019303159 RMS 0.008178265 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.24D-02 DEPred=-1.44D-02 R= 1.55D+00 SS= 1.41D+00 RLast= 4.68D-01 DXNew= 8.4853D-01 1.4054D+00 Trust test= 1.55D+00 RLast= 4.68D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06687 0.11574 0.13933 0.15294 0.17088 Eigenvalues --- 0.17088 0.17088 0.17909 0.18754 0.19920 Eigenvalues --- 0.20561 0.20561 0.20562 0.20562 0.23876 Eigenvalues --- 1.15567 1.27165 1.32998 RFO step: Lambda=-6.92451984D-03 EMin= 6.68716466D-02 Quartic linear search produced a step of 0.75796. Iteration 1 RMS(Cart)= 0.09515220 RMS(Int)= 0.00570300 Iteration 2 RMS(Cart)= 0.00444124 RMS(Int)= 0.00258862 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00258862 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00258862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14235 -0.00434 -0.04089 -0.00113 -0.04202 4.10033 R2 4.14236 -0.00434 -0.04090 -0.00113 -0.04203 4.10033 R3 4.69456 0.00474 -0.10933 0.08657 -0.02277 4.67179 R4 4.69453 0.00474 -0.10934 0.08657 -0.02277 4.67176 R5 4.14233 -0.00434 -0.04088 -0.00113 -0.04201 4.10032 R6 4.14238 -0.00434 -0.04091 -0.00114 -0.04205 4.10034 R7 4.69455 0.00474 -0.10934 0.08657 -0.02277 4.67177 R8 4.69454 0.00474 -0.10934 0.08657 -0.02277 4.67177 A1 1.96378 0.00920 0.05172 0.04178 0.09001 2.05378 A2 1.92318 0.00195 0.01419 -0.00243 0.00717 1.93035 A3 1.92331 0.00194 0.01416 -0.00246 0.00711 1.93042 A4 1.92322 0.00194 0.01419 -0.00244 0.00717 1.93039 A5 1.92316 0.00195 0.01420 -0.00243 0.00719 1.93035 A6 1.80048 -0.01930 -0.11299 -0.03909 -0.15439 1.64609 A7 1.34111 0.01930 0.11299 0.03909 0.15439 1.49550 A8 1.34112 0.01930 0.11299 0.03909 0.15439 1.49551 A9 1.96376 0.00920 0.05172 0.04179 0.09001 2.05377 A10 1.92335 0.00194 0.01418 -0.00246 0.00713 1.93048 A11 1.92333 0.00194 0.01418 -0.00246 0.00713 1.93046 A12 1.92307 0.00195 0.01420 -0.00241 0.00721 1.93027 A13 1.92315 0.00194 0.01418 -0.00243 0.00716 1.93032 A14 1.80048 -0.01930 -0.11299 -0.03909 -0.15439 1.64609 D1 2.05321 -0.00724 -0.04116 -0.02496 -0.06480 1.98841 D2 -2.05270 0.00723 0.04115 0.02495 0.06478 -1.98792 D3 0.00018 0.00000 0.00002 0.00002 0.00003 0.00021 D4 -2.05312 0.00723 0.04115 0.02494 0.06477 -1.98835 D5 2.05274 -0.00724 -0.04115 -0.02495 -0.06478 1.98796 D6 -0.00018 0.00000 -0.00002 -0.00002 -0.00003 -0.00021 D7 -2.05331 0.00724 0.04117 0.02497 0.06482 -1.98849 D8 2.05261 -0.00723 -0.04114 -0.02494 -0.06476 1.98785 D9 -0.00018 0.00000 -0.00002 -0.00002 -0.00003 -0.00021 D10 2.05333 -0.00724 -0.04117 -0.02497 -0.06482 1.98850 D11 -2.05255 0.00723 0.04113 0.02492 0.06474 -1.98781 D12 0.00018 0.00000 0.00002 0.00002 0.00003 0.00021 Item Value Threshold Converged? Maximum Force 0.019303 0.000450 NO RMS Force 0.008178 0.000300 NO Maximum Displacement 0.183497 0.001800 NO RMS Displacement 0.094647 0.001200 NO Predicted change in Energy=-9.963946D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.763579 -0.695784 0.000024 2 17 0 -1.408448 2.476095 1.855683 3 17 0 -1.407311 2.474876 -1.857680 4 17 0 2.557505 -1.489819 1.856695 5 17 0 2.557597 -1.489654 -1.856677 6 35 0 -0.706869 -0.788899 0.000015 7 35 0 1.856559 1.774657 0.000046 8 13 0 -0.613881 1.681548 -0.000490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.854487 0.000000 3 Cl 4.853730 3.713364 0.000000 4 Cl 2.169801 5.608677 6.725708 0.000000 5 Cl 2.169800 6.725942 5.606959 3.713372 0.000000 6 Br 2.472202 3.820458 3.820193 3.820300 3.820354 7 Br 2.472190 3.820429 3.820248 3.820376 3.820288 8 Al 3.362146 2.169797 2.169806 4.854317 4.853887 6 7 8 6 Br 0.000000 7 Br 3.625325 0.000000 8 Al 2.472196 2.472194 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 1.681075 0.000000 0.000007 2 17 0 -2.804465 -1.856334 0.000831 3 17 0 -2.803357 1.857029 -0.000839 4 17 0 2.804212 -1.856502 0.000706 5 17 0 2.803601 1.856871 -0.000724 6 35 0 -0.000003 -0.001031 -1.812659 7 35 0 0.000006 0.000511 1.812666 8 13 0 -1.681071 0.000007 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5049749 0.2913895 0.2853961 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1748.6690333582 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149909. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.21940006 A.U. after 13 cycles Convg = 0.8191D-08 -V/T = 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.011027190 -0.011028959 0.000000429 2 17 0.000994429 -0.000994322 0.001812010 3 17 0.000993163 -0.000992204 -0.001809616 4 17 -0.000992780 0.000994198 0.001811024 5 17 -0.000993604 0.000992800 -0.001810546 6 35 -0.004886888 -0.004887775 0.000002873 7 35 0.004888094 0.004888813 0.000003649 8 13 -0.011029604 0.011027449 -0.000009823 ------------------------------------------------------------------- Cartesian Forces: Max 0.011029604 RMS 0.005012780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006882194 RMS 0.003287883 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.12D-02 DEPred=-9.96D-03 R= 1.12D+00 SS= 1.41D+00 RLast= 3.93D-01 DXNew= 1.4270D+00 1.1798D+00 Trust test= 1.12D+00 RLast= 3.93D-01 DXMaxT set to 1.18D+00 ITU= 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08440 0.09818 0.11574 0.16348 0.17088 Eigenvalues --- 0.17088 0.17088 0.17977 0.19385 0.19386 Eigenvalues --- 0.19386 0.19386 0.19944 0.20488 0.23777 Eigenvalues --- 1.19890 1.25108 1.32998 RFO step: Lambda=-2.49516670D-03 EMin= 8.43964750D-02 Quartic linear search produced a step of 0.27697. Iteration 1 RMS(Cart)= 0.03706355 RMS(Int)= 0.00100178 Iteration 2 RMS(Cart)= 0.00080463 RMS(Int)= 0.00074995 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00074995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10033 0.00082 -0.01164 0.00587 -0.00577 4.09456 R2 4.10033 0.00082 -0.01164 0.00587 -0.00577 4.09456 R3 4.67179 0.00688 -0.00631 0.07245 0.06614 4.73793 R4 4.67176 0.00688 -0.00631 0.07245 0.06615 4.73791 R5 4.10032 0.00082 -0.01163 0.00587 -0.00577 4.09455 R6 4.10034 0.00082 -0.01165 0.00588 -0.00577 4.09457 R7 4.67177 0.00688 -0.00631 0.07245 0.06615 4.73792 R8 4.67177 0.00688 -0.00631 0.07245 0.06614 4.73791 A1 2.05378 0.00412 0.02493 0.02316 0.04741 2.10119 A2 1.93035 -0.00032 0.00199 -0.00644 -0.00575 1.92461 A3 1.93042 -0.00033 0.00197 -0.00646 -0.00578 1.92464 A4 1.93039 -0.00032 0.00199 -0.00645 -0.00575 1.92464 A5 1.93035 -0.00032 0.00199 -0.00644 -0.00574 1.92461 A6 1.64609 -0.00472 -0.04276 -0.00371 -0.04717 1.59892 A7 1.49550 0.00472 0.04276 0.00371 0.04717 1.54267 A8 1.49551 0.00472 0.04276 0.00371 0.04717 1.54267 A9 2.05377 0.00412 0.02493 0.02316 0.04741 2.10119 A10 1.93048 -0.00033 0.00197 -0.00646 -0.00578 1.92470 A11 1.93046 -0.00033 0.00198 -0.00646 -0.00578 1.92468 A12 1.93027 -0.00032 0.00200 -0.00643 -0.00572 1.92455 A13 1.93032 -0.00032 0.00198 -0.00644 -0.00574 1.92458 A14 1.64609 -0.00472 -0.04276 -0.00371 -0.04717 1.59892 D1 1.98841 -0.00254 -0.01795 -0.01033 -0.02767 1.96074 D2 -1.98792 0.00254 0.01794 0.01032 0.02766 -1.96026 D3 0.00021 0.00000 0.00001 0.00000 0.00001 0.00023 D4 -1.98835 0.00253 0.01794 0.01032 0.02765 -1.96070 D5 1.98796 -0.00254 -0.01794 -0.01033 -0.02767 1.96029 D6 -0.00021 0.00000 -0.00001 0.00000 -0.00001 -0.00023 D7 -1.98849 0.00254 0.01795 0.01035 0.02769 -1.96079 D8 1.98785 -0.00253 -0.01794 -0.01031 -0.02764 1.96021 D9 -0.00021 0.00000 -0.00001 0.00000 -0.00001 -0.00023 D10 1.98850 -0.00254 -0.01795 -0.01035 -0.02769 1.96081 D11 -1.98781 0.00253 0.01793 0.01030 0.02763 -1.96019 D12 0.00021 0.00000 0.00001 0.00000 0.00001 0.00023 Item Value Threshold Converged? Maximum Force 0.006882 0.000450 NO RMS Force 0.003288 0.000300 NO Maximum Displacement 0.089107 0.001800 NO RMS Displacement 0.037346 0.001200 NO Predicted change in Energy=-1.920356D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.810722 -0.742934 0.000025 2 17 0 -1.423155 2.490781 1.879136 3 17 0 -1.422056 2.489658 -1.881120 4 17 0 2.572235 -1.504505 1.880162 5 17 0 2.572339 -1.504421 -1.880099 6 35 0 -0.696232 -0.778261 0.000006 7 35 0 1.845912 1.764013 0.000046 8 13 0 -0.661035 1.728690 -0.000538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.944282 0.000000 3 Cl 4.943603 3.760257 0.000000 4 Cl 2.166750 5.650261 6.786379 0.000000 5 Cl 2.166747 6.786565 5.648704 3.760261 0.000000 6 Br 2.507204 3.840076 3.839890 3.839960 3.840008 7 Br 2.507193 3.840048 3.839918 3.839999 3.839961 8 Al 3.495498 2.166745 2.166752 4.944149 4.943730 6 7 8 6 Br 0.000000 7 Br 3.595227 0.000000 8 Al 2.507199 2.507196 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 1.747750 0.000022 0.000003 2 17 0 -2.825230 -1.879812 0.000168 3 17 0 -2.824254 1.880445 -0.000164 4 17 0 2.825031 -1.879943 0.000089 5 17 0 2.824450 1.880318 -0.000091 6 35 0 -0.000002 -0.000385 -1.797615 7 35 0 0.000003 -0.000125 1.797612 8 13 0 -1.747748 0.000032 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5031252 0.2846613 0.2821831 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1737.0549783670 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149909. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22167697 A.U. after 10 cycles Convg = 0.7180D-08 -V/T = 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.002611205 -0.002612318 0.000001508 2 17 0.000255115 -0.000255364 0.001418387 3 17 0.000254443 -0.000253963 -0.001416832 4 17 -0.000254434 0.000255030 0.001417513 5 17 -0.000254814 0.000254286 -0.001417685 6 35 -0.002232604 -0.002233093 0.000000626 7 35 0.002233578 0.002233904 0.000001085 8 13 -0.002612488 0.002611518 -0.000004603 ------------------------------------------------------------------- Cartesian Forces: Max 0.002612488 RMS 0.001524733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002169102 RMS 0.001084096 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -2.28D-03 DEPred=-1.92D-03 R= 1.19D+00 SS= 1.41D+00 RLast= 1.93D-01 DXNew= 1.9843D+00 5.8029D-01 Trust test= 1.19D+00 RLast= 1.93D-01 DXMaxT set to 1.18D+00 ITU= 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06963 0.09959 0.11574 0.16745 0.17088 Eigenvalues --- 0.17088 0.17088 0.17722 0.18996 0.18996 Eigenvalues --- 0.18996 0.18997 0.20336 0.20709 0.24882 Eigenvalues --- 1.21412 1.24609 1.32998 RFO step: Lambda=-1.50103626D-04 EMin= 6.96303590D-02 Quartic linear search produced a step of 0.35709. Iteration 1 RMS(Cart)= 0.01253238 RMS(Int)= 0.00015835 Iteration 2 RMS(Cart)= 0.00007813 RMS(Int)= 0.00013142 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09456 0.00105 -0.00206 0.00580 0.00374 4.09831 R2 4.09456 0.00105 -0.00206 0.00580 0.00374 4.09830 R3 4.73793 0.00217 0.02362 0.00922 0.03283 4.77076 R4 4.73791 0.00217 0.02362 0.00922 0.03284 4.77075 R5 4.09455 0.00105 -0.00206 0.00580 0.00374 4.09830 R6 4.09457 0.00105 -0.00206 0.00580 0.00374 4.09831 R7 4.73792 0.00217 0.02362 0.00922 0.03284 4.77076 R8 4.73791 0.00217 0.02362 0.00922 0.03284 4.77075 A1 2.10119 0.00200 0.01693 0.00488 0.02177 2.12296 A2 1.92461 -0.00067 -0.00205 -0.00340 -0.00566 1.91894 A3 1.92464 -0.00067 -0.00206 -0.00340 -0.00568 1.91896 A4 1.92464 -0.00067 -0.00205 -0.00341 -0.00567 1.91897 A5 1.92461 -0.00066 -0.00205 -0.00340 -0.00566 1.91895 A6 1.59892 0.00010 -0.01684 0.00963 -0.00734 1.59158 A7 1.54267 -0.00010 0.01684 -0.00963 0.00734 1.55001 A8 1.54267 -0.00010 0.01684 -0.00963 0.00734 1.55001 A9 2.10119 0.00200 0.01693 0.00488 0.02177 2.12296 A10 1.92470 -0.00067 -0.00206 -0.00341 -0.00569 1.91901 A11 1.92468 -0.00067 -0.00206 -0.00341 -0.00568 1.91900 A12 1.92455 -0.00066 -0.00204 -0.00339 -0.00565 1.91891 A13 1.92458 -0.00066 -0.00205 -0.00340 -0.00566 1.91892 A14 1.59892 0.00010 -0.01684 0.00963 -0.00734 1.59159 D1 1.96074 -0.00080 -0.00988 -0.00035 -0.01009 1.95065 D2 -1.96026 0.00080 0.00988 0.00034 0.01007 -1.95019 D3 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D4 -1.96070 0.00080 0.00987 0.00034 0.01007 -1.95063 D5 1.96029 -0.00080 -0.00988 -0.00034 -0.01008 1.95021 D6 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D7 -1.96079 0.00080 0.00989 0.00035 0.01010 -1.95070 D8 1.96021 -0.00080 -0.00987 -0.00033 -0.01006 1.95014 D9 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D10 1.96081 -0.00080 -0.00989 -0.00036 -0.01010 1.95071 D11 -1.96019 0.00080 0.00987 0.00033 0.01005 -1.95013 D12 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 Item Value Threshold Converged? Maximum Force 0.002169 0.000450 NO RMS Force 0.001084 0.000300 NO Maximum Displacement 0.025229 0.001800 NO RMS Displacement 0.012504 0.001200 NO Predicted change in Energy=-2.301544D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.823974 -0.756187 0.000029 2 17 0 -1.422560 2.490172 1.892481 3 17 0 -1.421492 2.489114 -1.894454 4 17 0 2.571656 -1.503905 1.893512 5 17 0 2.571765 -1.503865 -1.893425 6 35 0 -0.700468 -0.782497 -0.000004 7 35 0 1.850145 1.768247 0.000041 8 13 0 -0.674290 1.741942 -0.000563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.965904 0.000000 3 Cl 4.965289 3.786935 0.000000 4 Cl 2.168730 5.648576 6.799861 0.000000 5 Cl 2.168728 6.800004 5.647122 3.786937 0.000000 6 Br 2.524579 3.848803 3.848669 3.848718 3.848756 7 Br 2.524570 3.848780 3.848684 3.848739 3.848723 8 Al 3.532983 2.168726 2.168732 4.965804 4.965386 6 7 8 6 Br 0.000000 7 Br 3.607204 0.000000 8 Al 2.524575 2.524572 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 1.766492 0.000032 0.000002 2 17 0 -2.824365 -1.893176 0.000091 3 17 0 -2.823485 1.893759 -0.000084 4 17 0 2.824212 -1.893277 0.000040 5 17 0 2.823637 1.893660 -0.000037 6 35 0 -0.000001 -0.000313 -1.803605 7 35 0 0.000001 -0.000184 1.803599 8 13 0 -1.766491 0.000042 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4979476 0.2830749 0.2811919 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1730.7930422839 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149909. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22194739 A.U. after 10 cycles Convg = 0.2882D-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 0.000110806 -0.000111668 0.000001563 2 17 0.000250535 -0.000250793 0.000423652 3 17 0.000249827 -0.000249575 -0.000422054 4 17 -0.000250003 0.000250332 0.000422788 5 17 -0.000250340 0.000249922 -0.000422889 6 35 -0.000297752 -0.000298013 -0.000000380 7 35 0.000298598 0.000298705 -0.000000151 8 13 -0.000111671 0.000111090 -0.000002529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423652 RMS 0.000259910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001028159 RMS 0.000451928 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.70D-04 DEPred=-2.30D-04 R= 1.17D+00 SS= 1.41D+00 RLast= 8.12D-02 DXNew= 1.9843D+00 2.4375D-01 Trust test= 1.17D+00 RLast= 8.12D-02 DXMaxT set to 1.18D+00 ITU= 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05980 0.09220 0.11574 0.16844 0.17088 Eigenvalues --- 0.17088 0.17088 0.17178 0.18920 0.18921 Eigenvalues --- 0.18921 0.18921 0.20431 0.20768 0.25225 Eigenvalues --- 1.21786 1.24602 1.32998 RFO step: Lambda=-2.80904608D-05 EMin= 5.97966142D-02 Quartic linear search produced a step of 0.16246. Iteration 1 RMS(Cart)= 0.00564307 RMS(Int)= 0.00001042 Iteration 2 RMS(Cart)= 0.00001196 RMS(Int)= 0.00000404 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09831 0.00020 0.00061 0.00062 0.00123 4.09953 R2 4.09830 0.00020 0.00061 0.00062 0.00123 4.09953 R3 4.77076 -0.00004 0.00533 -0.00085 0.00448 4.77524 R4 4.77075 -0.00004 0.00533 -0.00085 0.00448 4.77523 R5 4.09830 0.00020 0.00061 0.00062 0.00123 4.09953 R6 4.09831 0.00020 0.00061 0.00062 0.00123 4.09954 R7 4.77076 -0.00004 0.00533 -0.00085 0.00448 4.77524 R8 4.77075 -0.00004 0.00533 -0.00085 0.00448 4.77523 A1 2.12296 0.00103 0.00354 0.00380 0.00734 2.13030 A2 1.91894 -0.00047 -0.00092 -0.00187 -0.00280 1.91614 A3 1.91896 -0.00047 -0.00092 -0.00188 -0.00280 1.91616 A4 1.91897 -0.00047 -0.00092 -0.00188 -0.00281 1.91617 A5 1.91895 -0.00047 -0.00092 -0.00188 -0.00280 1.91615 A6 1.59158 0.00074 -0.00119 0.00346 0.00226 1.59384 A7 1.55001 -0.00074 0.00119 -0.00346 -0.00226 1.54775 A8 1.55001 -0.00074 0.00119 -0.00346 -0.00226 1.54775 A9 2.12296 0.00103 0.00354 0.00380 0.00734 2.13030 A10 1.91901 -0.00047 -0.00092 -0.00188 -0.00281 1.91620 A11 1.91900 -0.00047 -0.00092 -0.00188 -0.00281 1.91618 A12 1.91891 -0.00047 -0.00092 -0.00187 -0.00279 1.91611 A13 1.91892 -0.00047 -0.00092 -0.00187 -0.00280 1.91612 A14 1.59159 0.00074 -0.00119 0.00346 0.00226 1.59385 D1 1.95065 -0.00029 -0.00164 -0.00096 -0.00259 1.94806 D2 -1.95019 0.00029 0.00164 0.00095 0.00258 -1.94761 D3 0.00023 0.00000 0.00000 0.00000 0.00000 0.00022 D4 -1.95063 0.00029 0.00164 0.00096 0.00259 -1.94804 D5 1.95021 -0.00029 -0.00164 -0.00096 -0.00259 1.94762 D6 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00022 D7 -1.95070 0.00029 0.00164 0.00097 0.00260 -1.94810 D8 1.95014 -0.00029 -0.00163 -0.00095 -0.00257 1.94757 D9 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00022 D10 1.95071 -0.00029 -0.00164 -0.00097 -0.00260 1.94811 D11 -1.95013 0.00029 0.00163 0.00094 0.00257 -1.94756 D12 0.00023 0.00000 0.00000 0.00000 0.00000 0.00022 Item Value Threshold Converged? Maximum Force 0.001028 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.009424 0.001800 NO RMS Displacement 0.005648 0.001200 NO Predicted change in Energy=-1.911919D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.823704 -0.755917 0.000031 2 17 0 -1.417582 2.485185 1.896923 3 17 0 -1.416534 2.484165 -1.898886 4 17 0 2.566687 -1.498926 1.897956 5 17 0 2.566799 -1.498909 -1.897854 6 35 0 -0.703077 -0.785107 -0.000013 7 35 0 1.852755 1.770858 0.000034 8 13 0 -0.674020 1.741672 -0.000574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.960733 0.000000 3 Cl 4.960158 3.795809 0.000000 4 Cl 2.169379 5.634496 6.793165 0.000000 5 Cl 2.169377 6.793278 5.633101 3.795811 0.000000 6 Br 2.526950 3.847557 3.847451 3.847491 3.847519 7 Br 2.526942 3.847539 3.847461 3.847505 3.847494 8 Al 3.532220 2.169375 2.169381 4.960653 4.960236 6 7 8 6 Br 0.000000 7 Br 3.614586 0.000000 8 Al 2.526947 2.526943 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 1.766111 0.000036 0.000002 2 17 0 -2.817309 -1.897630 0.000062 3 17 0 -2.816489 1.898179 -0.000055 4 17 0 2.817186 -1.897712 0.000024 5 17 0 2.816612 1.898099 -0.000021 6 35 0 -0.000001 -0.000283 -1.807296 7 35 0 0.000001 -0.000201 1.807290 8 13 0 -1.766109 0.000044 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4957707 0.2835932 0.2817425 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1730.3069531503 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149909. SCF Done: E(RB3LYP) = -7438.22197591 A.U. after 7 cycles Convg = 0.4636D-08 -V/T = 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000105019 0.000104206 0.000001514 2 17 0.000217716 -0.000217917 0.000119967 3 17 0.000217027 -0.000216845 -0.000118605 4 17 -0.000217253 0.000217491 0.000119240 5 17 -0.000217497 0.000217186 -0.000119306 6 35 0.000107177 0.000106964 -0.000000617 7 35 -0.000106383 -0.000106325 -0.000000478 8 13 0.000104233 -0.000104760 -0.000001715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217917 RMS 0.000147787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000652683 RMS 0.000305252 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -2.85D-05 DEPred=-1.91D-05 R= 1.49D+00 SS= 1.41D+00 RLast= 1.82D-02 DXNew= 1.9843D+00 5.4581D-02 Trust test= 1.49D+00 RLast= 1.82D-02 DXMaxT set to 1.18D+00 ITU= 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05015 0.09874 0.11574 0.13243 0.16849 Eigenvalues --- 0.17088 0.17088 0.17088 0.18929 0.18929 Eigenvalues --- 0.18929 0.18929 0.20046 0.20436 0.20773 Eigenvalues --- 1.21789 1.24651 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-9.49979268D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.91500 -0.91500 Iteration 1 RMS(Cart)= 0.00815861 RMS(Int)= 0.00001458 Iteration 2 RMS(Cart)= 0.00001588 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.09953 -0.00004 0.00112 -0.00073 0.00039 4.09992 R2 4.09953 -0.00004 0.00112 -0.00073 0.00039 4.09992 R3 4.77524 -0.00032 0.00410 -0.00375 0.00035 4.77559 R4 4.77523 -0.00032 0.00410 -0.00375 0.00035 4.77558 R5 4.09953 -0.00004 0.00112 -0.00073 0.00039 4.09992 R6 4.09954 -0.00004 0.00112 -0.00073 0.00039 4.09992 R7 4.77524 -0.00032 0.00410 -0.00375 0.00035 4.77559 R8 4.77523 -0.00032 0.00410 -0.00375 0.00035 4.77558 A1 2.13030 0.00065 0.00672 0.00229 0.00901 2.13931 A2 1.91614 -0.00030 -0.00256 -0.00095 -0.00351 1.91263 A3 1.91616 -0.00030 -0.00257 -0.00096 -0.00352 1.91264 A4 1.91617 -0.00030 -0.00257 -0.00096 -0.00352 1.91264 A5 1.91615 -0.00030 -0.00256 -0.00096 -0.00351 1.91264 A6 1.59384 0.00048 0.00207 0.00115 0.00322 1.59706 A7 1.54775 -0.00048 -0.00207 -0.00115 -0.00322 1.54453 A8 1.54775 -0.00048 -0.00207 -0.00115 -0.00322 1.54453 A9 2.13030 0.00065 0.00672 0.00229 0.00901 2.13931 A10 1.91620 -0.00030 -0.00257 -0.00096 -0.00353 1.91266 A11 1.91618 -0.00030 -0.00257 -0.00096 -0.00353 1.91266 A12 1.91611 -0.00030 -0.00255 -0.00095 -0.00350 1.91261 A13 1.91612 -0.00030 -0.00256 -0.00095 -0.00351 1.91262 A14 1.59385 0.00048 0.00207 0.00115 0.00322 1.59706 D1 1.94806 -0.00018 -0.00237 -0.00074 -0.00311 1.94495 D2 -1.94761 0.00018 0.00236 0.00073 0.00309 -1.94451 D3 0.00022 0.00000 0.00000 0.00000 -0.00001 0.00022 D4 -1.94804 0.00018 0.00237 0.00073 0.00310 -1.94494 D5 1.94762 -0.00018 -0.00237 -0.00073 -0.00310 1.94452 D6 -0.00022 0.00000 0.00000 0.00000 0.00001 -0.00022 D7 -1.94810 0.00019 0.00238 0.00074 0.00312 -1.94497 D8 1.94757 -0.00018 -0.00236 -0.00072 -0.00308 1.94449 D9 -0.00022 0.00000 0.00000 0.00000 0.00001 -0.00022 D10 1.94811 -0.00019 -0.00238 -0.00075 -0.00313 1.94498 D11 -1.94756 0.00018 0.00235 0.00072 0.00308 -1.94449 D12 0.00022 0.00000 0.00000 0.00000 -0.00001 0.00022 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.015081 0.001800 NO RMS Displacement 0.008164 0.001200 NO Predicted change in Energy=-1.518672D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.821738 -0.753951 0.000036 2 17 0 -1.409615 2.477205 1.901827 3 17 0 -1.408603 2.476247 -1.903774 4 17 0 2.558734 -1.490960 1.902864 5 17 0 2.558852 -1.490978 -1.902738 6 35 0 -0.705178 -0.787208 -0.000030 7 35 0 1.854856 1.772959 0.000020 8 13 0 -0.672054 1.739707 -0.000590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.949628 0.000000 3 Cl 4.949119 3.805602 0.000000 4 Cl 2.169585 5.611962 6.780044 0.000000 5 Cl 2.169584 6.780112 5.610667 3.805602 0.000000 6 Br 2.527135 3.843134 3.843070 3.843097 3.843109 7 Br 2.527128 3.843124 3.843073 3.843101 3.843096 8 Al 3.526660 2.169583 2.169586 4.949580 4.949167 6 7 8 6 Br 0.000000 7 Br 3.620529 0.000000 8 Al 2.527132 2.527129 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.763330 0.000039 0.000002 2 17 0 -2.806019 -1.902556 0.000022 3 17 0 -2.805296 1.903046 -0.000016 4 17 0 2.805944 -1.902606 0.000004 5 17 0 2.805371 1.902997 -0.000002 6 35 0 -0.000001 -0.000241 -1.810267 7 35 0 0.000001 -0.000219 1.810262 8 13 0 -1.763330 0.000045 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4936885 0.2846743 0.2829530 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1731.0622673291 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149909. SCF Done: E(RB3LYP) = -7438.22199467 A.U. after 7 cycles Convg = 0.5934D-08 -V/T = 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000152240 0.000151485 0.000001383 2 17 0.000099364 -0.000099464 -0.000085491 3 17 0.000098804 -0.000098718 0.000086343 4 17 -0.000099061 0.000099170 -0.000085936 5 17 -0.000099119 0.000098986 0.000085913 6 35 0.000241321 0.000241134 -0.000000834 7 35 -0.000240607 -0.000240579 -0.000000804 8 13 0.000151539 -0.000152015 -0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241321 RMS 0.000134230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000295098 RMS 0.000133803 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -1.88D-05 DEPred=-1.52D-05 R= 1.24D+00 SS= 1.41D+00 RLast= 1.95D-02 DXNew= 1.9843D+00 5.8542D-02 Trust test= 1.24D+00 RLast= 1.95D-02 DXMaxT set to 1.18D+00 ITU= 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05014 0.08718 0.11340 0.11575 0.16852 Eigenvalues --- 0.17088 0.17088 0.17088 0.18942 0.18942 Eigenvalues --- 0.18942 0.18942 0.19166 0.20439 0.20778 Eigenvalues --- 1.21762 1.24702 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-1.90245584D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08403 -2.05592 0.97189 Iteration 1 RMS(Cart)= 0.00374349 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.09992 -0.00014 -0.00077 -0.00008 -0.00085 4.09907 R2 4.09992 -0.00014 -0.00077 -0.00008 -0.00085 4.09907 R3 4.77559 -0.00030 -0.00398 0.00005 -0.00393 4.77166 R4 4.77558 -0.00029 -0.00398 0.00005 -0.00393 4.77165 R5 4.09992 -0.00014 -0.00077 -0.00008 -0.00085 4.09907 R6 4.09992 -0.00014 -0.00077 -0.00008 -0.00085 4.09907 R7 4.77559 -0.00029 -0.00398 0.00005 -0.00393 4.77166 R8 4.77558 -0.00029 -0.00398 0.00005 -0.00393 4.77165 A1 2.13931 0.00016 0.00263 -0.00003 0.00260 2.14191 A2 1.91263 -0.00008 -0.00108 0.00000 -0.00109 1.91155 A3 1.91264 -0.00008 -0.00109 0.00000 -0.00109 1.91155 A4 1.91264 -0.00008 -0.00109 0.00000 -0.00110 1.91155 A5 1.91264 -0.00008 -0.00109 0.00000 -0.00109 1.91155 A6 1.59706 0.00013 0.00129 0.00007 0.00136 1.59842 A7 1.54453 -0.00013 -0.00129 -0.00007 -0.00136 1.54317 A8 1.54453 -0.00013 -0.00129 -0.00007 -0.00136 1.54318 A9 2.13931 0.00016 0.00263 -0.00003 0.00260 2.14191 A10 1.91266 -0.00008 -0.00110 0.00000 -0.00110 1.91156 A11 1.91266 -0.00008 -0.00109 0.00000 -0.00110 1.91156 A12 1.91261 -0.00008 -0.00108 0.00000 -0.00108 1.91153 A13 1.91262 -0.00008 -0.00108 0.00000 -0.00109 1.91153 A14 1.59706 0.00013 0.00129 0.00007 0.00136 1.59842 D1 1.94495 -0.00005 -0.00085 0.00002 -0.00083 1.94412 D2 -1.94451 0.00004 0.00084 -0.00003 0.00082 -1.94370 D3 0.00022 0.00000 -0.00001 0.00000 -0.00001 0.00021 D4 -1.94494 0.00005 0.00085 -0.00002 0.00083 -1.94411 D5 1.94452 -0.00004 -0.00085 0.00003 -0.00082 1.94370 D6 -0.00022 0.00000 0.00001 0.00000 0.00001 -0.00021 D7 -1.94497 0.00005 0.00086 -0.00002 0.00084 -1.94413 D8 1.94449 -0.00004 -0.00084 0.00003 -0.00081 1.94368 D9 -0.00022 0.00000 0.00001 0.00000 0.00001 -0.00021 D10 1.94498 -0.00005 -0.00086 0.00002 -0.00084 1.94413 D11 -1.94449 0.00004 0.00084 -0.00003 0.00080 -1.94368 D12 0.00022 0.00000 -0.00001 0.00000 -0.00001 0.00021 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000134 0.000300 YES Maximum Displacement 0.007214 0.001800 NO RMS Displacement 0.003743 0.001200 NO Predicted change in Energy=-2.724696D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.819845 -0.752058 0.000040 2 17 0 -1.405804 2.473387 1.902791 3 17 0 -1.404823 2.472473 -1.904723 4 17 0 2.554933 -1.487152 1.903831 5 17 0 2.555062 -1.487196 -1.903683 6 35 0 -0.704969 -0.786999 -0.000046 7 35 0 1.854648 1.772752 0.000005 8 13 0 -0.670161 1.737814 -0.000599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.942547 0.000000 3 Cl 4.942085 3.807514 0.000000 4 Cl 2.169133 5.601189 6.772251 0.000000 5 Cl 2.169132 6.772292 5.599971 3.807514 0.000000 6 Br 2.525056 3.839541 3.839499 3.839522 3.839521 7 Br 2.525049 3.839536 3.839499 3.839521 3.839514 8 Al 3.521305 2.169132 2.169134 4.942518 4.942113 6 7 8 6 Br 0.000000 7 Br 3.619940 0.000000 8 Al 2.525053 2.525051 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 1.760653 0.000040 0.000002 2 17 0 -2.800616 -1.903534 0.000006 3 17 0 -2.799963 1.903980 -0.000002 4 17 0 2.800572 -1.903564 -0.000002 5 17 0 2.800008 1.903951 0.000003 6 35 0 -0.000001 -0.000218 -1.809972 7 35 0 0.000001 -0.000217 1.809968 8 13 0 -1.760652 0.000043 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4935242 0.2853508 0.2837292 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1732.3510727881 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=31149909. SCF Done: E(RB3LYP) = -7438.22199846 A.U. after 7 cycles Convg = 0.3803D-08 -V/T = 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000118 -0.000000822 0.000001168 2 17 -0.000000117 0.000000077 -0.000002543 3 17 -0.000000545 0.000000588 0.000002990 4 17 0.000000291 -0.000000241 -0.000002752 5 17 0.000000381 -0.000000418 0.000002781 6 35 0.000002961 0.000002765 -0.000000826 7 35 -0.000002319 -0.000002275 -0.000000823 8 13 -0.000000769 0.000000327 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002990 RMS 0.000001619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000004125 RMS 0.000002086 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -3.79D-06 DEPred=-2.72D-06 R= 1.39D+00 SS= 1.41D+00 RLast= 1.00D-02 DXNew= 1.9843D+00 3.0071D-02 Trust test= 1.39D+00 RLast= 1.00D-02 DXMaxT set to 1.18D+00 ITU= 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05131 0.07365 0.11283 0.11577 0.16851 Eigenvalues --- 0.17088 0.17088 0.17088 0.17607 0.18949 Eigenvalues --- 0.18949 0.18949 0.18949 0.20437 0.20778 Eigenvalues --- 1.21729 1.24710 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.97550 0.04568 -0.04819 0.02700 Iteration 1 RMS(Cart)= 0.00006323 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.09907 0.00000 0.00000 -0.00001 -0.00001 4.09906 R2 4.09907 0.00000 0.00000 -0.00001 -0.00001 4.09906 R3 4.77166 0.00000 -0.00002 0.00000 -0.00001 4.77165 R4 4.77165 0.00000 -0.00002 0.00000 -0.00001 4.77164 R5 4.09907 0.00000 0.00000 -0.00001 -0.00001 4.09905 R6 4.09907 0.00000 0.00000 -0.00001 -0.00001 4.09906 R7 4.77166 0.00000 -0.00002 0.00000 -0.00001 4.77164 R8 4.77165 0.00000 -0.00002 0.00000 -0.00001 4.77164 A1 2.14191 0.00000 -0.00007 0.00001 -0.00006 2.14185 A2 1.91155 0.00000 0.00003 0.00000 0.00003 1.91157 A3 1.91155 0.00000 0.00003 0.00000 0.00003 1.91158 A4 1.91155 0.00000 0.00003 0.00000 0.00003 1.91157 A5 1.91155 0.00000 0.00003 0.00000 0.00003 1.91157 A6 1.59842 0.00000 -0.00003 -0.00001 -0.00004 1.59838 A7 1.54317 0.00000 0.00003 0.00001 0.00004 1.54321 A8 1.54318 0.00000 0.00003 0.00001 0.00004 1.54321 A9 2.14191 0.00000 -0.00007 0.00001 -0.00006 2.14185 A10 1.91156 0.00000 0.00003 0.00000 0.00003 1.91159 A11 1.91156 0.00000 0.00003 0.00000 0.00003 1.91159 A12 1.91153 0.00000 0.00003 0.00000 0.00003 1.91156 A13 1.91153 0.00000 0.00003 0.00000 0.00003 1.91156 A14 1.59842 0.00000 -0.00003 -0.00001 -0.00004 1.59838 D1 1.94412 0.00000 0.00002 -0.00001 0.00002 1.94413 D2 -1.94370 0.00000 -0.00002 0.00000 -0.00002 -1.94372 D3 0.00021 0.00000 0.00000 0.00000 0.00000 0.00020 D4 -1.94411 0.00000 -0.00002 0.00001 -0.00002 -1.94413 D5 1.94370 0.00000 0.00002 0.00000 0.00002 1.94372 D6 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00020 D7 -1.94413 0.00000 -0.00002 0.00001 -0.00001 -1.94414 D8 1.94368 0.00000 0.00002 0.00000 0.00003 1.94371 D9 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00020 D10 1.94413 0.00000 0.00002 -0.00001 0.00001 1.94415 D11 -1.94368 0.00000 -0.00002 0.00000 -0.00003 -1.94371 D12 0.00021 0.00000 0.00000 0.00000 0.00000 0.00020 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000124 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-8.236935D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.1691 -DE/DX = 0.0 ! ! R2 R(1,5) 2.1691 -DE/DX = 0.0 ! ! R3 R(1,6) 2.5251 -DE/DX = 0.0 ! ! R4 R(1,7) 2.525 -DE/DX = 0.0 ! ! R5 R(2,8) 2.1691 -DE/DX = 0.0 ! ! R6 R(3,8) 2.1691 -DE/DX = 0.0 ! ! R7 R(6,8) 2.5251 -DE/DX = 0.0 ! ! R8 R(7,8) 2.5251 -DE/DX = 0.0 ! ! A1 A(4,1,5) 122.7223 -DE/DX = 0.0 ! ! A2 A(4,1,6) 109.5235 -DE/DX = 0.0 ! ! A3 A(4,1,7) 109.5237 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.5235 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.5235 -DE/DX = 0.0 ! ! A6 A(6,1,7) 91.5826 -DE/DX = 0.0 ! ! A7 A(1,6,8) 88.4173 -DE/DX = 0.0 ! ! A8 A(1,7,8) 88.4174 -DE/DX = 0.0 ! ! A9 A(2,8,3) 122.7223 -DE/DX = 0.0 ! ! A10 A(2,8,6) 109.5245 -DE/DX = 0.0 ! ! A11 A(2,8,7) 109.5244 -DE/DX = 0.0 ! ! A12 A(3,8,6) 109.5226 -DE/DX = 0.0 ! ! A13 A(3,8,7) 109.5227 -DE/DX = 0.0 ! ! A14 A(6,8,7) 91.5827 -DE/DX = 0.0 ! ! D1 D(4,1,6,8) 111.3896 -DE/DX = 0.0 ! ! D2 D(5,1,6,8) -111.3658 -DE/DX = 0.0 ! ! D3 D(7,1,6,8) 0.0118 -DE/DX = 0.0 ! ! D4 D(4,1,7,8) -111.3894 -DE/DX = 0.0 ! ! D5 D(5,1,7,8) 111.3658 -DE/DX = 0.0 ! ! D6 D(6,1,7,8) -0.0118 -DE/DX = 0.0 ! ! D7 D(1,6,8,2) -111.3904 -DE/DX = 0.0 ! ! D8 D(1,6,8,3) 111.3648 -DE/DX = 0.0 ! ! D9 D(1,6,8,7) -0.0118 -DE/DX = 0.0 ! ! D10 D(1,7,8,2) 111.3906 -DE/DX = 0.0 ! ! D11 D(1,7,8,3) -111.3648 -DE/DX = 0.0 ! ! D12 D(1,7,8,6) 0.0118 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.819845 -0.752058 0.000040 2 17 0 -1.405804 2.473387 1.902791 3 17 0 -1.404823 2.472473 -1.904723 4 17 0 2.554933 -1.487152 1.903831 5 17 0 2.555062 -1.487196 -1.903683 6 35 0 -0.704969 -0.786999 -0.000046 7 35 0 1.854648 1.772752 0.000005 8 13 0 -0.670161 1.737814 -0.000599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.942547 0.000000 3 Cl 4.942085 3.807514 0.000000 4 Cl 2.169133 5.601189 6.772251 0.000000 5 Cl 2.169132 6.772292 5.599971 3.807514 0.000000 6 Br 2.525056 3.839541 3.839499 3.839522 3.839521 7 Br 2.525049 3.839536 3.839499 3.839521 3.839514 8 Al 3.521305 2.169132 2.169134 4.942518 4.942113 6 7 8 6 Br 0.000000 7 Br 3.619940 0.000000 8 Al 2.525053 2.525051 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 1.760653 0.000040 0.000002 2 17 0 -2.800616 -1.903534 0.000006 3 17 0 -2.799963 1.903980 -0.000002 4 17 0 2.800572 -1.903564 -0.000002 5 17 0 2.800008 1.903951 0.000003 6 35 0 -0.000001 -0.000218 -1.809972 7 35 0 0.000001 -0.000217 1.809968 8 13 0 -1.760652 0.000043 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4935242 0.2853508 0.2837292 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -479.62447-479.62444-100.84554-100.84553-100.84547 Alpha occ. eigenvalues -- -100.84536 -62.17726 -62.17720 -55.79784 -55.79758 Alpha occ. eigenvalues -- -55.77986 -55.77976 -55.77929 -55.77915 -55.77760 Alpha occ. eigenvalues -- -55.77726 -9.41274 -9.41265 -9.41241 -9.41204 Alpha occ. eigenvalues -- -8.69489 -8.69486 -7.18217 -7.18216 -7.18215 Alpha occ. eigenvalues -- -7.18214 -7.17509 -7.17507 -7.17504 -7.17487 Alpha occ. eigenvalues -- -7.17478 -7.17475 -7.17474 -7.17472 -6.48234 Alpha occ. eigenvalues -- -6.48233 -6.48092 -6.48091 -6.47387 -6.47386 Alpha occ. eigenvalues -- -4.25832 -4.25791 -2.80737 -2.80717 -2.80669 Alpha occ. eigenvalues -- -2.80657 -2.80649 -2.80644 -2.57699 -2.57656 Alpha occ. eigenvalues -- -2.57637 -2.57634 -2.57107 -2.57071 -2.56996 Alpha occ. eigenvalues -- -2.56971 -2.56848 -2.56836 -0.87148 -0.85184 Alpha occ. eigenvalues -- -0.84566 -0.84420 -0.84185 -0.84182 -0.50624 Alpha occ. eigenvalues -- -0.49565 -0.43926 -0.43074 -0.42403 -0.40958 Alpha occ. eigenvalues -- -0.40846 -0.38960 -0.37242 -0.37234 -0.36155 Alpha occ. eigenvalues -- -0.35923 -0.35715 -0.35220 -0.35195 -0.34840 Alpha occ. eigenvalues -- -0.34546 -0.34340 Alpha virt. eigenvalues -- -0.10603 -0.09638 -0.06084 -0.00994 -0.00594 Alpha virt. eigenvalues -- 0.00102 0.01487 0.02731 0.12506 0.14903 Alpha virt. eigenvalues -- 0.15652 0.17117 0.18072 0.19423 0.20614 Alpha virt. eigenvalues -- 0.27212 0.49957 0.51497 0.52638 0.53807 Alpha virt. eigenvalues -- 0.55652 0.55704 0.55738 0.57568 0.62490 Alpha virt. eigenvalues -- 0.62496 0.64480 0.64839 0.64860 0.67322 Alpha virt. eigenvalues -- 0.68258 0.71429 0.74825 0.75698 0.75854 Alpha virt. eigenvalues -- 0.75983 0.79086 0.79430 0.95084 1.04880 Alpha virt. eigenvalues -- 24.26315 25.25474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.408586 -0.001993 -0.001992 0.248689 0.248679 0.146302 2 Cl -0.001993 17.148550 -0.016377 0.000011 -0.000001 -0.016955 3 Cl -0.001992 -0.016377 17.148567 -0.000001 0.000011 -0.016958 4 Cl 0.248689 0.000011 -0.000001 17.148554 -0.016377 -0.016956 5 Cl 0.248679 -0.000001 0.000011 -0.016377 17.148562 -0.016957 6 Br 0.146302 -0.016955 -0.016958 -0.016956 -0.016957 35.007109 7 Br 0.146302 -0.016955 -0.016958 -0.016956 -0.016957 -0.039541 8 Al -0.076863 0.248690 0.248678 -0.001992 -0.001992 0.146303 7 8 1 Al 0.146302 -0.076863 2 Cl -0.016955 0.248690 3 Cl -0.016958 0.248678 4 Cl -0.016956 -0.001992 5 Cl -0.016957 -0.001992 6 Br -0.039541 0.146303 7 Br 35.007111 0.146302 8 Al 0.146302 11.408586 Mulliken atomic charges: 1 1 Al 0.882290 2 Cl -0.344971 3 Cl -0.344971 4 Cl -0.344972 5 Cl -0.344969 6 Br -0.192348 7 Br -0.192348 8 Al 0.882290 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.882290 2 Cl -0.344971 3 Cl -0.344971 4 Cl -0.344972 5 Cl -0.344969 6 Br -0.192348 7 Br -0.192348 8 Al 0.882290 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4168.6073 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0007 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -130.9964 YY= -130.5093 ZZ= -111.8472 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5454 YY= -6.0584 ZZ= 12.6038 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0212 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0038 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0041 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3267.8938 YYYY= -1319.5812 ZZZZ= -841.2370 XXXY= -0.0012 XXXZ= 0.0002 YYYX= 0.0020 YYYZ= 0.0001 ZZZX= 0.0001 ZZZY= 0.0001 XXYY= -838.3135 XXZZ= -631.9902 YYZZ= -359.5308 XXYZ= 0.0001 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 1.732351072788D+03 E-N=-2.124230125598D+04 KE= 7.443349522573D+03 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\3-21G\Al2Br2Cl4\SCAN-USER-1\25-Feb-201 3\0\\# opt b3lyp/3-21g geom=connectivity\\Al2Br2Cl4 3-21G Optimisation TF\\0,1\Al,1.8198446183,-0.7520576411,0.0000398855\Cl,-1.4058043261,2 .4733873859,1.9027912383\Cl,-1.4048233228,2.4724734994,-1.9047226497\C l,2.5549331645,-1.4871519789,1.903831099\Cl,2.5550623384,-1.487196237, -1.9036832875\Br,-0.704969399,-0.7869991307,-0.0000457563\Br,1.8546482 644,1.7727515139,0.0000052132\Al,-0.6701606176,1.7378136384,-0.0005988 724\\Version=EM64L-G09RevC.01\State=1-A\HF=-7438.2219985\RMSD=3.803e-0 9\RMSF=1.619e-06\Dipole=0.0000061,0.0000027,0.0002588\Quadrupole=2.251 7731,2.2524915,-4.5042646,7.1184817,0.000029,0.0002479\PG=C01 [X(Al2Br 2Cl4)]\\@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 7 minutes 12.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 14:46:48 2013.