Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2688. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 05-Mar-2014 ****************************************** %chk=H:\Mini Project\kl Isomer 1 opt.chk Default route: MaxDisk=10GB ----------------------------------------------------------- # opt=vtight, b3lyp/lanl2dz geom=connectivity int=ultrafine ----------------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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; 1/7=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- Isomer 1 Optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -0.78462 0.77049 0. Al -2.32791 2.31368 -0.00027 Br -0.78468 2.31368 0. Br -2.32787 0.77049 0. Cl -3.2426 3.22835 1.82848 Cl -3.24139 3.22681 -1.83039 Cl 0.12928 -0.14376 1.82935 Cl 0.12935 -0.14329 -1.82955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5432 estimate D2E/DX2 ! ! R2 R(1,4) 1.5432 estimate D2E/DX2 ! ! R3 R(1,7) 2.24 estimate D2E/DX2 ! ! R4 R(1,8) 2.24 estimate D2E/DX2 ! ! R5 R(2,3) 1.5432 estimate D2E/DX2 ! ! R6 R(2,4) 1.5432 estimate D2E/DX2 ! ! R7 R(2,5) 2.24 estimate D2E/DX2 ! ! R8 R(2,6) 2.24 estimate D2E/DX2 ! ! A1 A(3,1,4) 89.9977 estimate D2E/DX2 ! ! A2 A(3,1,7) 114.0896 estimate D2E/DX2 ! ! A3 A(3,1,8) 114.0763 estimate D2E/DX2 ! ! A4 A(4,1,7) 114.0787 estimate D2E/DX2 ! ! A5 A(4,1,8) 114.0807 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.5156 estimate D2E/DX2 ! ! A7 A(3,2,4) 89.9985 estimate D2E/DX2 ! ! A8 A(3,2,5) 114.0918 estimate D2E/DX2 ! ! A9 A(3,2,6) 114.0758 estimate D2E/DX2 ! ! A10 A(4,2,5) 114.0921 estimate D2E/DX2 ! ! A11 A(4,2,6) 114.067 estimate D2E/DX2 ! ! A12 A(5,2,6) 109.5139 estimate D2E/DX2 ! ! A13 A(1,3,2) 90.0022 estimate D2E/DX2 ! ! A14 A(1,4,2) 90.0016 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -0.01 estimate D2E/DX2 ! ! D2 D(7,1,3,2) -116.5547 estimate D2E/DX2 ! ! D3 D(8,1,3,2) 116.5339 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.01 estimate D2E/DX2 ! ! D5 D(7,1,4,2) 116.5645 estimate D2E/DX2 ! ! D6 D(8,1,4,2) -116.53 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.01 estimate D2E/DX2 ! ! D8 D(5,2,3,1) 116.5706 estimate D2E/DX2 ! ! D9 D(6,2,3,1) -116.5189 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -0.01 estimate D2E/DX2 ! ! D11 D(5,2,4,1) -116.5703 estimate D2E/DX2 ! ! D12 D(6,2,4,1) 116.5268 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.784622 0.770492 0.000000 2 13 0 -2.327912 2.313679 -0.000270 3 35 0 -0.784683 2.313682 0.000000 4 35 0 -2.327869 0.770492 0.000000 5 17 0 -3.242600 3.228352 1.828478 6 17 0 -3.241391 3.226815 -1.830390 7 17 0 0.129277 -0.143761 1.829352 8 17 0 0.129349 -0.143287 -1.829554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182469 0.000000 3 Br 1.543190 1.543229 0.000000 4 Br 1.543247 1.543187 2.182397 0.000000 5 Cl 3.927603 2.240000 3.197078 3.197052 0.000000 6 Cl 3.926775 2.240000 3.196804 3.196619 3.658868 7 Cl 2.240000 3.927379 3.197011 3.196867 4.768721 8 Cl 2.240000 3.926969 3.196782 3.196901 6.009924 6 7 8 6 Cl 0.000000 7 Cl 6.009650 0.000000 8 Cl 4.766495 3.658906 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 13 0 -1.091226 -0.000095 0.000044 3 35 0 0.000040 -0.000205 1.091234 4 35 0 -0.000038 -0.000276 -1.091164 5 17 0 -2.384571 -1.828990 0.000143 6 17 0 -2.383046 1.829878 -0.000210 7 17 0 2.384150 -1.829321 -0.000202 8 17 0 2.383449 1.829585 0.000063 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7702981 0.4826729 0.3807722 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 172.5979362905 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1142. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.43D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -88.2520463477 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 3.4544 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32636 -1.03894 -0.85132 -0.83593 -0.83569 Alpha occ. eigenvalues -- -0.82759 -0.71179 -0.68025 -0.63214 -0.62421 Alpha occ. eigenvalues -- -0.51261 -0.44597 -0.42597 -0.42070 -0.41061 Alpha occ. eigenvalues -- -0.37445 -0.36510 -0.36079 -0.35406 -0.34916 Alpha occ. eigenvalues -- -0.34667 -0.34162 -0.33906 -0.33755 Alpha virt. eigenvalues -- -0.05096 -0.02607 0.00088 0.00971 0.03336 Alpha virt. eigenvalues -- 0.05138 0.06436 0.10423 0.11230 0.11499 Alpha virt. eigenvalues -- 0.14502 0.16229 0.29279 0.32571 0.35799 Alpha virt. eigenvalues -- 0.41590 0.45578 0.49289 0.50084 0.62218 Alpha virt. eigenvalues -- 0.65611 0.69042 0.69376 0.70617 0.71755 Alpha virt. eigenvalues -- 0.75273 0.75412 0.78944 0.79777 0.80223 Alpha virt. eigenvalues -- 0.82681 0.84296 7.45748 7.61845 7.99667 Alpha virt. eigenvalues -- 9.21018 9.27698 10.69301 19.63662 20.00736 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 3.605001 -1.762772 0.173120 0.173190 -0.025018 -0.025039 2 Al -1.762772 3.605012 0.173171 0.173125 0.385854 0.385888 3 Br 0.173120 0.173171 7.399641 -0.967010 -0.053225 -0.053267 4 Br 0.173190 0.173125 -0.967010 7.399652 -0.053227 -0.053292 5 Cl -0.025018 0.385854 -0.053225 -0.053227 7.026229 -0.018844 6 Cl -0.025039 0.385888 -0.053267 -0.053292 -0.018844 7.026348 7 Cl 0.385865 -0.025029 -0.053235 -0.053257 0.000168 -0.000023 8 Cl 0.385870 -0.025025 -0.053266 -0.053253 -0.000022 0.000168 7 8 1 Al 0.385865 0.385870 2 Al -0.025029 -0.025025 3 Br -0.053235 -0.053266 4 Br -0.053257 -0.053253 5 Cl 0.000168 -0.000022 6 Cl -0.000023 0.000168 7 Cl 7.026289 -0.018842 8 Cl -0.018842 7.026288 Mulliken charges: 1 1 Al 0.089785 2 Al 0.089778 3 Br 0.434071 4 Br 0.434073 5 Cl -0.261914 6 Cl -0.261939 7 Cl -0.261936 8 Cl -0.261917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.089785 2 Al 0.089778 3 Br 0.434071 4 Br 0.434073 5 Cl -0.261914 6 Cl -0.261939 7 Cl -0.261936 8 Cl -0.261917 Electronic spatial extent (au): = 1237.0342 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0034 Z= 0.0007 Tot= 0.0035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.3511 YY= -114.2158 ZZ= -95.5397 XY= 0.0020 XZ= 0.0003 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.6489 YY= -2.5136 ZZ= 16.1625 XY= 0.0020 XZ= 0.0003 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0010 YYY= -0.0341 ZZZ= 0.0030 XYY= -0.0001 XXY= 0.0048 XXZ= 0.0025 XZZ= 0.0001 YZZ= -0.0061 YYZ= 0.0012 XYZ= -0.0033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2170.6011 YYYY= -1163.6446 ZZZZ= -332.5409 XXXY= -0.0002 XXXZ= 0.0060 YYYX= 0.0211 YYYZ= 0.0035 ZZZX= 0.0028 ZZZY= 0.0026 XXYY= -605.5309 XXZZ= -377.9730 YYZZ= -242.9750 XXYZ= 0.0025 YYXZ= 0.0022 ZZXY= 0.0008 N-N= 1.725979362905D+02 E-N=-5.190318072758D+02 KE= 3.595619638838D+01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1142. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 1.017644417 -1.017823334 0.000008503 2 13 -1.017708641 1.017821748 -0.000360238 3 35 1.210231229 1.210425520 0.000187221 4 35 -1.210177404 -1.210432588 0.000182710 5 17 0.001371340 -0.001369005 -0.007621105 6 17 0.001345045 -0.001334188 0.007605500 7 17 -0.001353236 0.001362798 -0.007615341 8 17 -0.001352749 0.001349048 0.007612751 ------------------------------------------------------------------- Cartesian Forces: Max 1.210432588 RMS 0.645593048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.112774869 RMS 0.384294019 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=-1.68076533D+00 EMin= 1.15742810D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.04579386 RMS(Int)= 0.00045829 Iteration 2 RMS(Cart)= 0.00065819 RMS(Int)= 0.00001741 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91621 1.11276 0.00000 0.14769 0.14769 3.06389 R2 2.91631 1.11256 0.00000 0.14768 0.14768 3.06399 R3 4.23299 -0.00733 0.00000 -0.00158 -0.00158 4.23141 R4 4.23299 -0.00732 0.00000 -0.00158 -0.00158 4.23141 R5 2.91628 1.11261 0.00000 0.14768 0.14768 3.06396 R6 2.91620 1.11277 0.00000 0.14769 0.14769 3.06389 R7 4.23299 -0.00734 0.00000 -0.00158 -0.00158 4.23140 R8 4.23299 -0.00731 0.00000 -0.00158 -0.00158 4.23141 A1 1.57076 0.12065 0.00000 0.02509 0.02509 1.59584 A2 1.99124 -0.02620 0.00000 -0.00535 -0.00537 1.98587 A3 1.99101 -0.02618 0.00000 -0.00535 -0.00537 1.98564 A4 1.99105 -0.02619 0.00000 -0.00535 -0.00537 1.98568 A5 1.99108 -0.02619 0.00000 -0.00535 -0.00537 1.98572 A6 1.91141 -0.00244 0.00000 -0.00080 -0.00085 1.91056 A7 1.57077 0.12063 0.00000 0.02509 0.02509 1.59586 A8 1.99128 -0.02621 0.00000 -0.00536 -0.00537 1.98590 A9 1.99100 -0.02617 0.00000 -0.00535 -0.00537 1.98563 A10 1.99128 -0.02621 0.00000 -0.00536 -0.00537 1.98591 A11 1.99084 -0.02616 0.00000 -0.00535 -0.00536 1.98548 A12 1.91138 -0.00243 0.00000 -0.00080 -0.00085 1.91053 A13 1.57083 -0.12064 0.00000 -0.02509 -0.02509 1.54575 A14 1.57082 -0.12063 0.00000 -0.02509 -0.02509 1.54574 D1 -0.00017 0.00001 0.00000 0.00000 0.00000 -0.00017 D2 -2.03426 -0.02516 0.00000 -0.00536 -0.00534 -2.03960 D3 2.03390 0.02515 0.00000 0.00535 0.00534 2.03924 D4 0.00017 -0.00001 0.00000 0.00000 0.00000 0.00017 D5 2.03443 0.02513 0.00000 0.00535 0.00533 2.03976 D6 -2.03383 -0.02516 0.00000 -0.00536 -0.00534 -2.03917 D7 0.00017 -0.00001 0.00000 0.00000 0.00000 0.00017 D8 2.03454 0.02514 0.00000 0.00535 0.00533 2.03987 D9 -2.03364 -0.02517 0.00000 -0.00536 -0.00534 -2.03898 D10 -0.00017 0.00001 0.00000 0.00000 0.00000 -0.00017 D11 -2.03454 -0.02513 0.00000 -0.00535 -0.00533 -2.03987 D12 2.03378 0.02514 0.00000 0.00535 0.00533 2.03911 Item Value Threshold Converged? Maximum Force 1.112775 0.000002 NO RMS Force 0.384294 0.000001 NO Maximum Displacement 0.092943 0.000006 NO RMS Displacement 0.045557 0.000004 NO Predicted change in Energy=-6.132721D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.755779 0.741648 0.000005 2 13 0 -2.356756 2.342521 -0.000279 3 35 0 -0.735507 2.362863 0.000004 4 35 0 -2.377046 0.721309 0.000004 5 17 0 -3.271650 3.257400 1.827237 6 17 0 -3.270444 3.255872 -1.829166 7 17 0 0.158331 -0.172808 1.828126 8 17 0 0.158402 -0.172342 -1.828314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.264050 0.000000 3 Br 1.621342 1.621377 0.000000 4 Br 1.621394 1.621339 2.321498 0.000000 5 Cl 3.999673 2.239162 3.251307 3.251285 0.000000 6 Cl 3.998841 2.239166 3.251036 3.250851 3.656403 7 Cl 2.239163 3.999450 3.251246 3.251094 4.850886 8 Cl 2.239164 3.999034 3.251013 3.251131 6.073832 6 7 8 6 Cl 0.000000 7 Cl 6.073559 0.000000 8 Cl 4.848674 3.656440 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 1.132033 -0.000110 0.000035 2 13 0 -1.132017 -0.000096 0.000044 3 35 0 0.000039 -0.000203 1.160783 4 35 0 -0.000036 -0.000284 -1.160715 5 17 0 -2.425643 -1.827765 0.000146 6 17 0 -2.424146 1.828637 -0.000211 7 17 0 2.425242 -1.828076 -0.000193 8 17 0 2.424528 1.828363 0.000058 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7430160 0.4576498 0.3718357 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 168.8745721241 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1142. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.82D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000003 Ang= 0.00 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -88.8365543810 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 3.5043 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1142. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.766762971 -0.766888591 0.000006884 2 13 -0.766811841 0.766883834 -0.000276934 3 35 0.911885355 0.912023682 0.000143877 4 35 -0.911846193 -0.912026818 0.000139420 5 17 0.002075069 -0.002072972 -0.007427815 6 17 0.002051502 -0.002041689 0.007416486 7 17 -0.002058706 0.002067579 -0.007423838 8 17 -0.002058157 0.002054975 0.007421921 ------------------------------------------------------------------- Cartesian Forces: Max 0.912026818 RMS 0.486440632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.838268001 RMS 0.289182322 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.85D-01 DEPred=-6.13D-01 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0113D-01 Trust test= 9.53D-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)= 0.05974706 RMS(Int)= 0.03243575 Iteration 2 RMS(Cart)= 0.03106522 RMS(Int)= 0.00010902 Iteration 3 RMS(Cart)= 0.00005120 RMS(Int)= 0.00010411 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06389 0.83826 0.29537 0.00000 0.29537 3.35926 R2 3.06399 0.83812 0.29535 0.00000 0.29535 3.35935 R3 4.23141 -0.00775 -0.00316 0.00000 -0.00316 4.22824 R4 4.23141 -0.00774 -0.00316 0.00000 -0.00316 4.22825 R5 3.06396 0.83815 0.29536 0.00000 0.29536 3.35932 R6 3.06389 0.83827 0.29537 0.00000 0.29537 3.35926 R7 4.23140 -0.00776 -0.00317 0.00000 -0.00317 4.22823 R8 4.23141 -0.00773 -0.00315 0.00000 -0.00315 4.22826 A1 1.59584 0.08327 0.05018 0.00000 0.05018 1.64602 A2 1.98587 -0.01830 -0.01074 0.00000 -0.01084 1.97503 A3 1.98564 -0.01828 -0.01074 0.00000 -0.01083 1.97481 A4 1.98568 -0.01829 -0.01074 0.00000 -0.01083 1.97485 A5 1.98572 -0.01828 -0.01074 0.00000 -0.01083 1.97488 A6 1.91056 -0.00166 -0.00170 0.00000 -0.00201 1.90854 A7 1.59586 0.08325 0.05017 0.00000 0.05017 1.64603 A8 1.98590 -0.01831 -0.01075 0.00000 -0.01084 1.97506 A9 1.98563 -0.01827 -0.01073 0.00000 -0.01083 1.97481 A10 1.98591 -0.01830 -0.01075 0.00000 -0.01084 1.97507 A11 1.98548 -0.01826 -0.01073 0.00000 -0.01082 1.97466 A12 1.91053 -0.00166 -0.00170 0.00000 -0.00201 1.90852 A13 1.54575 -0.08327 -0.05018 0.00000 -0.05017 1.49557 A14 1.54574 -0.08325 -0.05017 0.00000 -0.05017 1.49556 D1 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D2 -2.03960 -0.01708 -0.01067 0.00000 -0.01056 -2.05016 D3 2.03924 0.01707 0.01067 0.00000 0.01056 2.04979 D4 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D5 2.03976 0.01706 0.01066 0.00000 0.01055 2.05031 D6 -2.03917 -0.01708 -0.01067 0.00000 -0.01056 -2.04973 D7 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D8 2.03987 0.01706 0.01067 0.00000 0.01055 2.05042 D9 -2.03898 -0.01709 -0.01068 0.00000 -0.01057 -2.04955 D10 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D11 -2.03987 -0.01706 -0.01066 0.00000 -0.01055 -2.05042 D12 2.03911 0.01707 0.01067 0.00000 0.01056 2.04967 Item Value Threshold Converged? Maximum Force 0.838268 0.000002 NO RMS Force 0.289182 0.000001 NO Maximum Displacement 0.190601 0.000006 NO RMS Displacement 0.089729 0.000004 NO Predicted change in Energy=-6.769895D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.701465 0.687332 0.000015 2 13 0 -2.411074 2.396834 -0.000295 3 35 0 -0.634659 2.463721 0.000012 4 35 0 -2.477896 0.620447 0.000010 5 17 0 -3.326578 3.312323 1.824554 6 17 0 -3.325378 3.310815 -1.826515 7 17 0 0.213265 -0.227730 1.825471 8 17 0 0.213336 -0.227279 -1.825635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.417677 0.000000 3 Br 1.777645 1.777674 0.000000 4 Br 1.777689 1.777644 2.606757 0.000000 5 Cl 4.136512 2.237485 3.360878 3.360865 0.000000 6 Cl 4.135673 2.237497 3.360615 3.360432 3.651069 7 Cl 2.237490 4.136292 3.360830 3.360663 5.006242 8 Cl 2.237492 4.135863 3.360590 3.360706 6.195454 6 7 8 6 Cl 0.000000 7 Cl 6.195183 0.000000 8 Cl 5.004059 3.651105 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 1.208846 -0.000098 0.000032 2 13 0 -1.208830 -0.000097 0.000042 3 35 0 0.000035 -0.000194 1.303411 4 35 0 -0.000031 -0.000304 -1.303346 5 17 0 -2.503305 -1.825111 0.000156 6 17 0 -2.501856 1.825958 -0.000217 7 17 0 2.502937 -1.825389 -0.000170 8 17 0 2.502203 1.825716 0.000042 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6882625 0.4132251 0.3556429 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 162.1960142012 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1142. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 3.00D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000001 -0.000004 Ang= 0.00 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -89.6040429767 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 3.5849 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1142. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.440494374 -0.440554707 0.000003476 2 13 -0.440523301 0.440547481 -0.000167452 3 35 0.509404024 0.509472952 0.000086169 4 35 -0.509383539 -0.509472351 0.000082277 5 17 0.003288662 -0.003286910 -0.006604797 6 17 0.003270500 -0.003262407 0.006600916 7 17 -0.003275568 0.003283188 -0.006603891 8 17 -0.003275151 0.003272755 0.006603302 ------------------------------------------------------------------- Cartesian Forces: Max 0.509472952 RMS 0.274970891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.472821418 RMS 0.162535034 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 1.68174. Iteration 1 RMS(Cart)= 0.06060814 RMS(Int)= 0.10100067 Iteration 2 RMS(Cart)= 0.06462974 RMS(Int)= 0.03238280 Iteration 3 RMS(Cart)= 0.03098424 RMS(Int)= 0.00031106 Iteration 4 RMS(Cart)= 0.00000442 RMS(Int)= 0.00031105 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35926 0.47282 0.49673 0.00000 0.49673 3.85600 R2 3.35935 0.47275 0.49671 0.00000 0.49671 3.85605 R3 4.22824 -0.00807 -0.00532 0.00000 -0.00532 4.22292 R4 4.22825 -0.00806 -0.00531 0.00000 -0.00531 4.22293 R5 3.35932 0.47277 0.49671 0.00000 0.49671 3.85603 R6 3.35926 0.47282 0.49674 0.00000 0.49674 3.85600 R7 4.22823 -0.00808 -0.00533 0.00000 -0.00533 4.22291 R8 4.22826 -0.00806 -0.00530 0.00000 -0.00530 4.22295 A1 1.64602 0.02847 0.08438 0.00000 0.08436 1.73038 A2 1.97503 -0.00676 -0.01822 0.00000 -0.01852 1.95651 A3 1.97481 -0.00674 -0.01821 0.00000 -0.01851 1.95630 A4 1.97485 -0.00675 -0.01822 0.00000 -0.01851 1.95633 A5 1.97488 -0.00675 -0.01822 0.00000 -0.01851 1.95638 A6 1.90854 0.00061 -0.00339 0.00000 -0.00431 1.90423 A7 1.64603 0.02847 0.08438 0.00000 0.08436 1.73039 A8 1.97506 -0.00676 -0.01824 0.00000 -0.01853 1.95653 A9 1.97481 -0.00674 -0.01821 0.00000 -0.01850 1.95631 A10 1.97507 -0.00676 -0.01823 0.00000 -0.01852 1.95654 A11 1.97466 -0.00673 -0.01820 0.00000 -0.01849 1.95617 A12 1.90852 0.00061 -0.00338 0.00000 -0.00431 1.90421 A13 1.49557 -0.02847 -0.08438 0.00000 -0.08436 1.41121 A14 1.49556 -0.02847 -0.08438 0.00000 -0.08436 1.41121 D1 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D2 -2.05016 -0.00514 -0.01776 0.00000 -0.01743 -2.06759 D3 2.04979 0.00514 0.01775 0.00000 0.01742 2.06721 D4 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D5 2.05031 0.00513 0.01774 0.00000 0.01741 2.06772 D6 -2.04973 -0.00514 -0.01776 0.00000 -0.01743 -2.06716 D7 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D8 2.05042 0.00513 0.01774 0.00000 0.01741 2.06784 D9 -2.04955 -0.00515 -0.01777 0.00000 -0.01744 -2.06698 D10 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D11 -2.05042 -0.00512 -0.01774 0.00000 -0.01741 -2.06782 D12 2.04967 0.00514 0.01775 0.00000 0.01742 2.06709 Item Value Threshold Converged? Maximum Force 0.472821 0.000002 NO RMS Force 0.162535 0.000001 NO Maximum Displacement 0.333957 0.000006 NO RMS Displacement 0.146984 0.000004 NO Predicted change in Energy=-3.219876D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.620557 0.606419 0.000030 2 13 0 -2.491990 2.477742 -0.000321 3 35 0 -0.457962 2.640436 0.000025 4 35 0 -2.654597 0.443725 0.000020 5 17 0 -3.409107 3.394845 1.819445 6 17 0 -3.407919 3.393373 -1.821456 7 17 0 0.295806 -0.310251 1.820405 8 17 0 0.295876 -0.309825 -1.820531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.646527 0.000000 3 Br 2.040505 2.040524 0.000000 4 Br 2.040536 2.040506 3.106565 0.000000 5 Cl 4.342994 2.234665 3.548052 3.548056 0.000000 6 Cl 4.342154 2.234690 3.547809 3.547632 3.640902 7 Cl 2.234675 4.342781 3.548029 3.547838 5.239667 8 Cl 2.234680 4.342337 3.547780 3.547891 6.379726 6 7 8 6 Cl 0.000000 7 Cl 6.379464 0.000000 8 Cl 5.237535 3.640936 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 1.323270 -0.000082 0.000028 2 13 0 -1.323257 -0.000097 0.000038 3 35 0 0.000027 -0.000139 1.553312 4 35 0 -0.000022 -0.000376 -1.553253 5 17 0 -2.619995 -1.820042 0.000212 6 17 0 -2.618616 1.820860 -0.000270 7 17 0 2.619672 -1.820279 -0.000090 8 17 0 2.618918 1.820657 -0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5985296 0.3521929 0.3329909 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 152.7977220888 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1134. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 6.09D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 0.000002 -0.000005 Ang= 0.00 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.2006571550 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 3.6750 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1134. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.178432031 -0.178449337 -0.000000544 2 13 -0.178445887 0.178442312 -0.000078394 3 35 0.176421902 0.176441932 0.000037069 4 35 -0.176414831 -0.176440008 0.000034419 5 17 0.005030307 -0.005028925 -0.005109545 6 17 0.005019797 -0.005013743 0.005115625 7 17 -0.005021539 0.005027552 -0.005112663 8 17 -0.005021780 0.005020216 0.005114033 ------------------------------------------------------------------- Cartesian Forces: Max 0.178449337 RMS 0.102506683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.172192277 RMS 0.059453807 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 0.99996. Iteration 1 RMS(Cart)= 0.06239631 RMS(Int)= 0.10104781 Iteration 2 RMS(Cart)= 0.06303936 RMS(Int)= 0.03243352 Iteration 3 RMS(Cart)= 0.03033198 RMS(Int)= 0.00038757 Iteration 4 RMS(Cart)= 0.00000366 RMS(Int)= 0.00038756 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85600 0.17219 0.49671 0.00000 0.49671 4.35271 R2 3.85605 0.17217 0.49669 0.00000 0.49669 4.35274 R3 4.22292 -0.00829 -0.00532 0.00000 -0.00532 4.21760 R4 4.22293 -0.00828 -0.00531 0.00000 -0.00531 4.21762 R5 3.85603 0.17218 0.49669 0.00000 0.49669 4.35272 R6 3.85600 0.17219 0.49672 0.00000 0.49672 4.35272 R7 4.22291 -0.00829 -0.00533 0.00000 -0.00533 4.21758 R8 4.22295 -0.00828 -0.00530 0.00000 -0.00530 4.21765 A1 1.73038 -0.01585 0.08436 0.00000 0.08430 1.81469 A2 1.95651 0.00225 -0.01852 0.00000 -0.01890 1.93762 A3 1.95630 0.00227 -0.01851 0.00000 -0.01889 1.93741 A4 1.95633 0.00227 -0.01851 0.00000 -0.01889 1.93744 A5 1.95638 0.00226 -0.01851 0.00000 -0.01889 1.93749 A6 1.90423 0.00531 -0.00431 0.00000 -0.00545 1.89878 A7 1.73039 -0.01585 0.08435 0.00000 0.08430 1.81469 A8 1.95653 0.00226 -0.01853 0.00000 -0.01891 1.93762 A9 1.95631 0.00226 -0.01850 0.00000 -0.01888 1.93742 A10 1.95654 0.00226 -0.01852 0.00000 -0.01890 1.93764 A11 1.95617 0.00227 -0.01849 0.00000 -0.01887 1.93730 A12 1.90421 0.00531 -0.00431 0.00000 -0.00545 1.89875 A13 1.41121 0.01585 -0.08436 0.00000 -0.08430 1.32691 A14 1.41121 0.01585 -0.08435 0.00000 -0.08430 1.32690 D1 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00016 D2 -2.06759 0.00518 -0.01742 0.00000 -0.01702 -2.08460 D3 2.06721 -0.00518 0.01742 0.00000 0.01701 2.08423 D4 0.00017 0.00000 0.00000 0.00000 0.00000 0.00016 D5 2.06772 -0.00519 0.01741 0.00000 0.01700 2.08472 D6 -2.06716 0.00518 -0.01743 0.00000 -0.01702 -2.08418 D7 0.00017 0.00000 0.00000 0.00000 0.00000 0.00016 D8 2.06784 -0.00519 0.01741 0.00000 0.01700 2.08484 D9 -2.06698 0.00517 -0.01744 0.00000 -0.01703 -2.08401 D10 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00016 D11 -2.06782 0.00519 -0.01741 0.00000 -0.01700 -2.08483 D12 2.06709 -0.00518 0.01742 0.00000 0.01701 2.08410 Item Value Threshold Converged? Maximum Force 0.172192 0.000002 NO RMS Force 0.059454 0.000001 NO Maximum Displacement 0.349411 0.000006 NO RMS Displacement 0.142696 0.000004 NO Predicted change in Energy=-2.833722D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.553215 0.539072 0.000043 2 13 0 -2.559339 2.545084 -0.000343 3 35 0 -0.273089 2.825330 0.000035 4 35 0 -2.839474 0.258824 0.000028 5 17 0 -3.478790 3.464523 1.813596 6 17 0 -3.477617 3.463088 -1.815651 7 17 0 0.365503 -0.379929 1.814594 8 17 0 0.365572 -0.379528 -1.814686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.837008 0.000000 3 Br 2.303355 2.303362 0.000000 4 Br 2.303371 2.303358 3.629502 0.000000 5 Cl 4.517325 2.231846 3.738194 3.738216 0.000000 6 Cl 4.516496 2.231884 3.737974 3.737809 3.629247 7 Cl 2.231860 4.517123 3.738195 3.737986 5.436764 8 Cl 2.231869 4.516669 3.737943 3.738047 6.536075 6 7 8 6 Cl 0.000000 7 Cl 6.535826 0.000000 8 Cl 5.434685 3.629280 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 1.418510 0.000027 0.000069 2 13 0 -1.418498 0.000032 0.000096 3 35 0 0.000015 1.814776 0.001379 4 35 0 -0.000008 -1.814725 -0.000850 5 17 0 -2.718526 -0.001048 1.814224 6 17 0 -2.717210 0.000988 -1.815022 7 17 0 2.718238 -0.001321 1.814430 8 17 0 2.717475 0.001231 -1.814848 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5154820 0.3153879 0.3041489 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 145.1363769486 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1121. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.00D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707351 0.706863 -0.000001 -0.000004 Ang= 89.96 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.3952271527 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 3.7275 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1121. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.074452806 -0.074457847 -0.000002590 2 13 -0.074460589 0.074452454 -0.000043045 3 35 0.043577282 0.043581346 0.000015471 4 35 -0.043575035 -0.043579973 0.000013819 5 17 0.006518359 -0.006517237 -0.004002058 6 17 0.006513460 -0.006508817 0.004015612 7 17 -0.006512646 0.006517536 -0.004008195 8 17 -0.006513637 0.006512538 0.004010986 ------------------------------------------------------------------- Cartesian Forces: Max 0.074460589 RMS 0.035458211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051028776 RMS 0.020905962 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99995. Iteration 1 RMS(Cart)= 0.06558132 RMS(Int)= 0.10107911 Iteration 2 RMS(Cart)= 0.06145106 RMS(Int)= 0.03246675 Iteration 3 RMS(Cart)= 0.02966014 RMS(Int)= 0.00038570 Iteration 4 RMS(Cart)= 0.00000315 RMS(Int)= 0.00038570 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35271 0.05103 0.49669 0.00000 0.49669 4.84940 R2 4.35274 0.05103 0.49666 0.00000 0.49666 4.84940 R3 4.21760 -0.00862 -0.00532 0.00000 -0.00532 4.21229 R4 4.21762 -0.00862 -0.00531 0.00000 -0.00531 4.21231 R5 4.35272 0.05103 0.49667 0.00000 0.49667 4.84939 R6 4.35272 0.05103 0.49669 0.00000 0.49669 4.84941 R7 4.21758 -0.00862 -0.00533 0.00000 -0.00533 4.21225 R8 4.21765 -0.00862 -0.00530 0.00000 -0.00530 4.21235 A1 1.81469 -0.02803 0.08430 0.00000 0.08422 1.89891 A2 1.93762 0.00425 -0.01890 0.00000 -0.01930 1.91832 A3 1.93741 0.00426 -0.01889 0.00000 -0.01929 1.91813 A4 1.93744 0.00426 -0.01889 0.00000 -0.01929 1.91815 A5 1.93749 0.00426 -0.01889 0.00000 -0.01929 1.91820 A6 1.89878 0.00981 -0.00545 0.00000 -0.00658 1.89220 A7 1.81469 -0.02804 0.08430 0.00000 0.08422 1.89891 A8 1.93762 0.00425 -0.01891 0.00000 -0.01931 1.91831 A9 1.93742 0.00425 -0.01888 0.00000 -0.01928 1.91814 A10 1.93764 0.00425 -0.01890 0.00000 -0.01930 1.91834 A11 1.93730 0.00426 -0.01887 0.00000 -0.01927 1.91803 A12 1.89875 0.00981 -0.00545 0.00000 -0.00658 1.89218 A13 1.32691 0.02803 -0.08430 0.00000 -0.08422 1.24269 A14 1.32690 0.02803 -0.08430 0.00000 -0.08422 1.24268 D1 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D2 -2.08460 0.00912 -0.01702 0.00000 -0.01662 -2.10123 D3 2.08423 -0.00912 0.01701 0.00000 0.01662 2.10085 D4 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D5 2.08472 -0.00913 0.01700 0.00000 0.01661 2.10133 D6 -2.08418 0.00912 -0.01702 0.00000 -0.01663 -2.10081 D7 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D8 2.08484 -0.00913 0.01700 0.00000 0.01661 2.10145 D9 -2.08401 0.00912 -0.01703 0.00000 -0.01664 -2.10065 D10 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D11 -2.08483 0.00913 -0.01700 0.00000 -0.01661 -2.10143 D12 2.08410 -0.00912 0.01701 0.00000 0.01662 2.10072 Item Value Threshold Converged? Maximum Force 0.051029 0.000002 NO RMS Force 0.020906 0.000001 NO Maximum Displacement 0.363237 0.000006 NO RMS Displacement 0.139272 0.000004 NO Predicted change in Energy=-3.272466D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.499941 0.485791 0.000054 2 13 0 -2.612621 2.598359 -0.000362 3 35 0 -0.080900 3.017539 0.000045 4 35 0 -3.031667 0.066608 0.000034 5 17 0 -3.535108 3.520836 1.807015 6 17 0 -3.533951 3.519440 -1.809105 7 17 0 0.421836 -0.436243 1.808044 8 17 0 0.421902 -0.435867 -1.808107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.987701 0.000000 3 Br 2.566192 2.566188 0.000000 4 Br 2.566194 2.566197 4.173130 0.000000 5 Cl 4.657128 2.229026 3.930649 3.930690 0.000000 6 Cl 4.656318 2.229078 3.930456 3.930308 3.616120 7 Cl 2.229046 4.656938 3.930676 3.930450 5.596060 8 Cl 2.229057 4.656479 3.930424 3.930520 6.662021 6 7 8 6 Cl 0.000000 7 Cl 6.661790 0.000000 8 Cl 5.594035 3.616150 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 1.493855 0.000030 0.000285 2 13 0 -1.493846 0.000022 -0.000131 3 35 0 -0.000004 2.086588 0.000276 4 35 0 0.000013 -2.086543 0.000265 5 17 0 -2.798432 0.000046 1.807246 6 17 0 -2.796627 -0.000123 -1.808874 7 17 0 2.797627 -0.000184 1.808274 8 17 0 2.797408 0.000129 -1.807876 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4415912 0.3021923 0.2656688 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.7868645187 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1121. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.40D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000306 0.000073 -0.000003 Ang= 0.04 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4290861400 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 3.7575 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1121. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.034072075 -0.034074500 -0.000003623 2 13 -0.034077005 0.034070710 -0.000029981 3 35 -0.009067557 -0.009068305 0.000005944 4 35 0.009067998 0.009068951 0.000005022 5 17 0.007631282 -0.007630441 -0.003091834 6 17 0.007630506 -0.007626927 0.003110791 7 17 -0.007627902 0.007631863 -0.003100199 8 17 -0.007629398 0.007628650 0.003103880 ------------------------------------------------------------------- Cartesian Forces: Max 0.034077005 RMS 0.015106751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029791612 RMS 0.012518105 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 --- 0.09396 0.11574 0.14658 0.17088 0.17088 Eigenvalues --- 0.17088 0.17093 0.17913 0.19154 0.19578 Eigenvalues --- 0.21292 0.21293 0.21293 0.21294 0.25933 Eigenvalues --- 1.13048 1.28486 1.32998 RFO step: Lambda=-2.21957487D-02 EMin= 9.39590489D-02 Quartic linear search produced a step of -0.11958. Iteration 1 RMS(Cart)= 0.08034617 RMS(Int)= 0.00362877 Iteration 2 RMS(Cart)= 0.00312760 RMS(Int)= 0.00101558 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00101558 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.84940 0.00253 -0.05939 0.01297 -0.04643 4.80297 R2 4.84940 0.00253 -0.05939 0.01297 -0.04642 4.80298 R3 4.21229 -0.00883 0.00064 -0.04555 -0.04492 4.16737 R4 4.21231 -0.00883 0.00064 -0.04556 -0.04492 4.16738 R5 4.84939 0.00253 -0.05939 0.01297 -0.04642 4.80297 R6 4.84941 0.00253 -0.05939 0.01297 -0.04643 4.80298 R7 4.21225 -0.00882 0.00064 -0.04554 -0.04490 4.16735 R8 4.21235 -0.00883 0.00063 -0.04557 -0.04494 4.16741 A1 1.89891 -0.02979 -0.01007 -0.11498 -0.12603 1.77288 A2 1.91832 0.00415 0.00231 0.01153 0.01202 1.93034 A3 1.91813 0.00416 0.00231 0.01158 0.01206 1.93019 A4 1.91815 0.00416 0.00231 0.01157 0.01206 1.93021 A5 1.91820 0.00416 0.00231 0.01157 0.01206 1.93026 A6 1.89220 0.01346 0.00079 0.06975 0.06921 1.96142 A7 1.89891 -0.02979 -0.01007 -0.11498 -0.12603 1.77288 A8 1.91831 0.00415 0.00231 0.01155 0.01204 1.93035 A9 1.91814 0.00415 0.00231 0.01156 0.01205 1.93019 A10 1.91834 0.00415 0.00231 0.01155 0.01204 1.93038 A11 1.91803 0.00416 0.00230 0.01158 0.01207 1.93010 A12 1.89218 0.01346 0.00079 0.06975 0.06922 1.96140 A13 1.24269 0.02979 0.01007 0.11498 0.12603 1.36871 A14 1.24268 0.02979 0.01007 0.11498 0.12603 1.36871 D1 -0.00016 0.00000 0.00000 -0.00002 -0.00002 -0.00018 D2 -2.10123 0.01084 0.00199 0.05003 0.05161 -2.04962 D3 2.10085 -0.01084 -0.00199 -0.05003 -0.05161 2.04924 D4 0.00016 0.00000 0.00000 0.00002 0.00002 0.00018 D5 2.10133 -0.01084 -0.00199 -0.05004 -0.05162 2.04971 D6 -2.10081 0.01084 0.00199 0.05003 0.05161 -2.04920 D7 0.00016 0.00000 0.00000 0.00002 0.00002 0.00018 D8 2.10145 -0.01084 -0.00199 -0.05006 -0.05164 2.04981 D9 -2.10065 0.01084 0.00199 0.05001 0.05159 -2.04906 D10 -0.00016 0.00000 0.00000 -0.00002 -0.00002 -0.00018 D11 -2.10143 0.01085 0.00199 0.05006 0.05164 -2.04980 D12 2.10072 -0.01084 -0.00199 -0.05002 -0.05160 2.04912 Item Value Threshold Converged? Maximum Force 0.029792 0.000002 NO RMS Force 0.012518 0.000001 NO Maximum Displacement 0.156688 0.000006 NO RMS Displacement 0.079796 0.000004 NO Predicted change in Energy=-1.215915D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.420114 0.405956 0.000045 2 13 0 -2.692462 2.678184 -0.000422 3 35 0 -0.163811 2.934623 0.000045 4 35 0 -2.948771 0.149513 0.000028 5 17 0 -3.560786 3.546499 1.831308 6 17 0 -3.559638 3.545163 -1.833369 7 17 0 0.447523 -0.461885 1.832339 8 17 0 0.447610 -0.461589 -1.832358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.213501 0.000000 3 Br 2.541624 2.541622 0.000000 4 Br 2.541628 2.541628 3.938635 0.000000 5 Cl 4.804202 2.205264 3.907347 3.907387 0.000000 6 Cl 4.803399 2.205299 3.907149 3.907038 3.664677 7 Cl 2.205277 4.804015 3.907339 3.907172 5.668659 8 Cl 2.205284 4.803563 3.907146 3.907235 6.749404 6 7 8 6 Cl 0.000000 7 Cl 6.749163 0.000000 8 Cl 5.666754 3.664697 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 1.606754 0.000019 0.000275 2 13 0 -1.606747 0.000017 -0.000192 3 35 0 0.000001 1.969332 0.000275 4 35 0 0.000006 -1.969303 0.000257 5 17 0 -2.834736 0.000043 1.831538 6 17 0 -2.832980 -0.000090 -1.833139 7 17 0 2.833923 -0.000156 1.832569 8 17 0 2.833775 0.000115 -1.832128 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4671851 0.2917482 0.2695730 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.0399654413 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1121. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.57D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4476770627 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 3.7534 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1121. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.023068852 -0.023070734 -0.000001867 2 13 -0.023072579 0.023068121 -0.000021220 3 35 -0.003892109 -0.003892401 0.000005051 4 35 0.003892818 0.003893236 0.000004279 5 17 0.004481971 -0.004481513 -0.000702330 6 17 0.004481304 -0.004478954 0.000713947 7 17 -0.004479564 0.004482164 -0.000707353 8 17 -0.004480693 0.004480081 0.000709494 ------------------------------------------------------------------- Cartesian Forces: Max 0.023072579 RMS 0.009899810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019429708 RMS 0.008196486 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= -1.86D-02 DEPred=-1.22D-02 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 8.4853D-01 1.0052D+00 Trust test= 1.53D+00 RLast= 3.35D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07207 0.11023 0.11574 0.15429 0.17088 Eigenvalues --- 0.17088 0.17088 0.17551 0.18920 0.19986 Eigenvalues --- 0.20381 0.20381 0.20381 0.20382 0.23265 Eigenvalues --- 1.16983 1.27105 1.32998 RFO step: Lambda=-2.44371185D-03 EMin= 7.20669734D-02 Quartic linear search produced a step of 1.61093. Iteration 1 RMS(Cart)= 0.12944639 RMS(Int)= 0.01149636 Iteration 2 RMS(Cart)= 0.01098341 RMS(Int)= 0.00506119 Iteration 3 RMS(Cart)= 0.00005487 RMS(Int)= 0.00506104 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00506104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.80297 0.00417 -0.07479 0.06347 -0.01132 4.79165 R2 4.80298 0.00417 -0.07478 0.06347 -0.01132 4.79166 R3 4.16737 -0.00411 -0.07236 0.01669 -0.05567 4.11170 R4 4.16738 -0.00412 -0.07237 0.01668 -0.05569 4.11170 R5 4.80297 0.00417 -0.07479 0.06347 -0.01132 4.79165 R6 4.80298 0.00417 -0.07479 0.06347 -0.01132 4.79166 R7 4.16735 -0.00411 -0.07234 0.01668 -0.05565 4.11169 R8 4.16741 -0.00412 -0.07239 0.01668 -0.05571 4.11170 A1 1.77288 -0.01943 -0.20302 -0.00752 -0.21503 1.55785 A2 1.93034 0.00185 0.01937 -0.00524 0.00530 1.93564 A3 1.93019 0.00186 0.01943 -0.00521 0.00539 1.93559 A4 1.93021 0.00186 0.01943 -0.00522 0.00537 1.93558 A5 1.93026 0.00185 0.01943 -0.00522 0.00538 1.93564 A6 1.96142 0.00934 0.11150 0.02479 0.12992 2.09133 A7 1.77288 -0.01943 -0.20302 -0.00752 -0.21503 1.55785 A8 1.93035 0.00185 0.01940 -0.00524 0.00532 1.93567 A9 1.93019 0.00185 0.01940 -0.00521 0.00537 1.93556 A10 1.93038 0.00185 0.01940 -0.00524 0.00532 1.93570 A11 1.93010 0.00186 0.01945 -0.00520 0.00542 1.93552 A12 1.96140 0.00934 0.11151 0.02480 0.12993 2.09133 A13 1.36871 0.01943 0.20302 0.00752 0.21503 1.58374 A14 1.36871 0.01943 0.20302 0.00752 0.21503 1.58374 D1 -0.00018 0.00000 -0.00003 -0.00001 -0.00004 -0.00022 D2 -2.04962 0.00737 0.08314 0.01221 0.09207 -1.95754 D3 2.04924 -0.00737 -0.08313 -0.01222 -0.09209 1.95715 D4 0.00018 0.00000 0.00003 0.00001 0.00004 0.00022 D5 2.04971 -0.00737 -0.08316 -0.01222 -0.09211 1.95760 D6 -2.04920 0.00737 0.08314 0.01222 0.09209 -1.95711 D7 0.00018 0.00000 0.00003 0.00001 0.00004 0.00022 D8 2.04981 -0.00737 -0.08318 -0.01224 -0.09214 1.95767 D9 -2.04906 0.00737 0.08311 0.01219 0.09203 -1.95703 D10 -0.00018 0.00000 -0.00003 -0.00001 -0.00004 -0.00022 D11 -2.04980 0.00738 0.08319 0.01224 0.09215 -1.95765 D12 2.04912 -0.00737 -0.08312 -0.01220 -0.09206 1.95706 Item Value Threshold Converged? Maximum Force 0.019430 0.000002 NO RMS Force 0.008196 0.000001 NO Maximum Displacement 0.264316 0.000006 NO RMS Displacement 0.135248 0.000004 NO Predicted change in Energy=-1.305325D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.280271 0.266096 0.000035 2 13 0 -2.832332 2.818025 -0.000541 3 35 0 -0.296753 2.801675 0.000042 4 35 0 -2.815856 0.282441 0.000012 5 17 0 -3.604210 3.589890 1.881637 6 17 0 -3.603127 3.588725 -1.883647 7 17 0 0.490980 -0.505254 1.882684 8 17 0 0.491120 -0.505134 -1.882605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.609066 0.000000 3 Br 2.535633 2.535632 0.000000 4 Br 2.535638 2.535637 3.562642 0.000000 5 Cl 5.063260 2.175813 3.885994 3.886030 0.000000 6 Cl 5.062559 2.175820 3.885852 3.885805 3.765284 7 Cl 2.175816 5.063114 3.885955 3.885883 5.791441 8 Cl 2.175816 5.062696 3.885883 3.885951 6.907276 6 7 8 6 Cl 0.000000 7 Cl 6.907071 0.000000 8 Cl 5.789866 3.765290 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 1.804535 0.000020 0.000003 2 13 0 -1.804532 0.000028 0.000006 3 35 0 0.000002 -0.000064 1.781322 4 35 0 -0.000001 -0.000447 -1.781320 5 17 0 -2.895827 -1.882321 0.000245 6 17 0 -2.894830 1.882963 -0.000249 7 17 0 2.895614 -1.882458 0.000122 8 17 0 2.895036 1.882832 -0.000129 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5071036 0.2740588 0.2733081 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.9561416177 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.81D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707147 -0.707066 -0.000056 -0.000055 Ang= -89.99 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4609148372 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 3.7486 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.006004556 -0.006005334 0.000001109 2 13 -0.006005939 0.006004509 -0.000005720 3 35 0.006277669 0.006278045 0.000002454 4 35 -0.006276925 -0.006277389 0.000001854 5 17 0.000044096 -0.000044258 0.002205205 6 17 0.000043466 -0.000042828 -0.002204791 7 17 -0.000043202 0.000043982 0.002204939 8 17 -0.000043722 0.000043273 -0.002205050 ------------------------------------------------------------------- Cartesian Forces: Max 0.006278045 RMS 0.003659097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006096689 RMS 0.002336994 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= -1.32D-02 DEPred=-1.31D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.47D-01 DXNew= 1.4270D+00 1.6424D+00 Trust test= 1.01D+00 RLast= 5.47D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08083 0.10044 0.11574 0.16963 0.17088 Eigenvalues --- 0.17088 0.17088 0.17658 0.18714 0.18714 Eigenvalues --- 0.18714 0.18714 0.20542 0.20818 0.23887 Eigenvalues --- 1.22400 1.24136 1.32998 RFO step: Lambda=-1.69483259D-03 EMin= 8.08340407D-02 Quartic linear search produced a step of 0.00182. Iteration 1 RMS(Cart)= 0.01763343 RMS(Int)= 0.00006521 Iteration 2 RMS(Cart)= 0.00005690 RMS(Int)= 0.00001634 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.79165 0.00610 -0.00002 0.06045 0.06043 4.85208 R2 4.79166 0.00610 -0.00002 0.06045 0.06043 4.85209 R3 4.11170 0.00188 -0.00010 0.00618 0.00608 4.11778 R4 4.11170 0.00188 -0.00010 0.00618 0.00608 4.11778 R5 4.79165 0.00610 -0.00002 0.06045 0.06043 4.85208 R6 4.79166 0.00610 -0.00002 0.06045 0.06043 4.85209 R7 4.11169 0.00188 -0.00010 0.00618 0.00608 4.11777 R8 4.11170 0.00188 -0.00010 0.00619 0.00608 4.11779 A1 1.55785 0.00050 -0.00039 -0.00066 -0.00107 1.55678 A2 1.93564 -0.00085 0.00001 -0.00596 -0.00597 1.92967 A3 1.93559 -0.00085 0.00001 -0.00595 -0.00596 1.92963 A4 1.93558 -0.00085 0.00001 -0.00595 -0.00596 1.92962 A5 1.93564 -0.00085 0.00001 -0.00595 -0.00597 1.92967 A6 2.09133 0.00230 0.00024 0.01844 0.01867 2.11001 A7 1.55785 0.00050 -0.00039 -0.00066 -0.00107 1.55678 A8 1.93567 -0.00085 0.00001 -0.00596 -0.00598 1.92969 A9 1.93556 -0.00085 0.00001 -0.00594 -0.00596 1.92960 A10 1.93570 -0.00085 0.00001 -0.00597 -0.00598 1.92972 A11 1.93552 -0.00085 0.00001 -0.00593 -0.00595 1.92958 A12 2.09133 0.00230 0.00024 0.01844 0.01868 2.11000 A13 1.58374 -0.00050 0.00039 0.00066 0.00107 1.58481 A14 1.58374 -0.00050 0.00039 0.00066 0.00107 1.58481 D1 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D2 -1.95754 0.00083 0.00017 0.00753 0.00768 -1.94987 D3 1.95715 -0.00084 -0.00017 -0.00754 -0.00769 1.94946 D4 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D5 1.95760 -0.00084 -0.00017 -0.00754 -0.00769 1.94991 D6 -1.95711 0.00084 0.00017 0.00753 0.00768 -1.94942 D7 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D8 1.95767 -0.00084 -0.00017 -0.00755 -0.00770 1.94997 D9 -1.95703 0.00083 0.00017 0.00752 0.00767 -1.94936 D10 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D11 -1.95765 0.00084 0.00017 0.00755 0.00770 -1.94995 D12 1.95706 -0.00083 -0.00017 -0.00753 -0.00767 1.94939 Item Value Threshold Converged? Maximum Force 0.006097 0.000002 NO RMS Force 0.002337 0.000001 NO Maximum Displacement 0.031701 0.000006 NO RMS Displacement 0.017605 0.000004 NO Predicted change in Energy=-8.611362D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.263500 0.249322 0.000039 2 13 0 -2.849108 2.834796 -0.000562 3 35 0 -0.281560 2.816871 0.000042 4 35 0 -2.831053 0.267243 0.000008 5 17 0 -3.609631 3.595300 1.894541 6 17 0 -3.608566 3.594183 -1.896549 7 17 0 0.496415 -0.510669 1.895596 8 17 0 0.496554 -0.510581 -1.895498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.656507 0.000000 3 Br 2.567612 2.567610 0.000000 4 Br 2.567616 2.567617 3.605623 0.000000 5 Cl 5.097185 2.179031 3.907830 3.907864 0.000000 6 Cl 5.096529 2.179039 3.907716 3.907683 3.791090 7 Cl 2.179035 5.097065 3.907799 3.907742 5.806771 8 Cl 2.179035 5.096644 3.907744 3.907802 6.934219 6 7 8 6 Cl 0.000000 7 Cl 6.934049 0.000000 8 Cl 5.805264 3.791094 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 1.828255 0.000029 0.000002 2 13 0 -1.828253 0.000037 0.000004 3 35 0 0.000001 -0.000074 1.802811 4 35 0 0.000000 -0.000434 -1.802813 5 17 0 -2.903474 -1.895240 0.000225 6 17 0 -2.902546 1.895850 -0.000226 7 17 0 2.903297 -1.895354 0.000127 8 17 0 2.902718 1.895740 -0.000127 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4976283 0.2714534 0.2699449 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.1001015962 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.89D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000000 -0.000003 Ang= 0.00 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4620811335 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 3.7521 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.002614120 -0.002614645 0.000001277 2 13 -0.002615024 0.002614089 -0.000004030 3 35 0.002158578 0.002158639 0.000001042 4 35 -0.002157981 -0.002158092 0.000000623 5 17 0.000261724 -0.000261958 0.001011422 6 17 0.000261124 -0.000260677 -0.001010157 7 17 -0.000261005 0.000261607 0.001010692 8 17 -0.000261537 0.000261038 -0.001010869 ------------------------------------------------------------------- Cartesian Forces: Max 0.002615024 RMS 0.001452130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002125051 RMS 0.000955554 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -1.17D-03 DEPred=-8.61D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 2.4000D+00 3.8201D-01 Trust test= 1.35D+00 RLast= 1.27D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05733 0.09073 0.11574 0.17019 0.17088 Eigenvalues --- 0.17088 0.17088 0.17104 0.18686 0.18686 Eigenvalues --- 0.18686 0.18687 0.20593 0.20853 0.23891 Eigenvalues --- 1.22725 1.24321 1.32998 RFO step: Lambda=-5.51459566D-05 EMin= 5.73269078D-02 Quartic linear search produced a step of 0.69358. Iteration 1 RMS(Cart)= 0.01387938 RMS(Int)= 0.00010215 Iteration 2 RMS(Cart)= 0.00008614 RMS(Int)= 0.00003588 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.85208 0.00212 0.04191 -0.00074 0.04118 4.89326 R2 4.85209 0.00212 0.04191 -0.00074 0.04117 4.89326 R3 4.11778 0.00070 0.00422 -0.00113 0.00309 4.12087 R4 4.11778 0.00070 0.00422 -0.00113 0.00309 4.12087 R5 4.85208 0.00213 0.04191 -0.00074 0.04117 4.89325 R6 4.85209 0.00212 0.04191 -0.00074 0.04117 4.89327 R7 4.11777 0.00070 0.00422 -0.00113 0.00309 4.12086 R8 4.11779 0.00070 0.00422 -0.00113 0.00309 4.12088 A1 1.55678 0.00013 -0.00074 -0.00593 -0.00670 1.55008 A2 1.92967 -0.00056 -0.00414 -0.00209 -0.00628 1.92338 A3 1.92963 -0.00056 -0.00413 -0.00208 -0.00627 1.92336 A4 1.92962 -0.00056 -0.00413 -0.00208 -0.00627 1.92335 A5 1.92967 -0.00056 -0.00414 -0.00209 -0.00628 1.92339 A6 2.11001 0.00163 0.01295 0.00963 0.02259 2.13260 A7 1.55678 0.00013 -0.00074 -0.00593 -0.00670 1.55008 A8 1.92969 -0.00056 -0.00415 -0.00209 -0.00629 1.92340 A9 1.92960 -0.00056 -0.00413 -0.00208 -0.00626 1.92334 A10 1.92972 -0.00056 -0.00415 -0.00210 -0.00630 1.92342 A11 1.92958 -0.00056 -0.00413 -0.00208 -0.00625 1.92332 A12 2.11000 0.00163 0.01295 0.00963 0.02259 2.13260 A13 1.58481 -0.00013 0.00074 0.00593 0.00670 1.59152 A14 1.58481 -0.00013 0.00074 0.00593 0.00670 1.59151 D1 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D2 -1.94987 0.00063 0.00533 0.00488 0.01016 -1.93971 D3 1.94946 -0.00063 -0.00533 -0.00489 -0.01017 1.93929 D4 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D5 1.94991 -0.00063 -0.00533 -0.00489 -0.01018 1.93973 D6 -1.94942 0.00063 0.00533 0.00489 0.01016 -1.93926 D7 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D8 1.94997 -0.00063 -0.00534 -0.00490 -0.01019 1.93978 D9 -1.94936 0.00063 0.00532 0.00488 0.01014 -1.93922 D10 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D11 -1.94995 0.00063 0.00534 0.00490 0.01019 -1.93976 D12 1.94939 -0.00063 -0.00532 -0.00488 -0.01015 1.93923 Item Value Threshold Converged? Maximum Force 0.002125 0.000002 NO RMS Force 0.000956 0.000001 NO Maximum Displacement 0.028865 0.000006 NO RMS Displacement 0.013848 0.000004 NO Predicted change in Energy=-2.305121D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.248229 0.234048 0.000044 2 13 0 -2.864383 2.850067 -0.000589 3 35 0 -0.275122 2.823310 0.000038 4 35 0 -2.837495 0.260801 -0.000002 5 17 0 -3.610259 3.595910 1.907995 6 17 0 -3.609222 3.594862 -1.909996 7 17 0 0.497062 -0.511289 1.909059 8 17 0 0.497198 -0.511246 -1.908934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.699704 0.000000 3 Br 2.589401 2.589399 0.000000 4 Br 2.589404 2.589406 3.623839 0.000000 5 Cl 5.123049 2.180666 3.919228 3.919256 0.000000 6 Cl 5.122460 2.180674 3.919151 3.919133 3.817991 7 Cl 2.180670 5.122966 3.919207 3.919171 5.808543 8 Cl 2.180670 5.122541 3.919173 3.919216 6.950459 6 7 8 6 Cl 0.000000 7 Cl 6.950340 0.000000 8 Cl 5.807135 3.817993 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 1.849853 0.000039 0.000000 2 13 0 -1.849852 0.000046 0.000001 3 35 0 -0.000001 -0.000131 1.811917 4 35 0 0.000001 -0.000365 -1.811922 5 17 0 -2.904333 -1.908717 0.000150 6 17 0 -2.903506 1.909274 -0.000147 7 17 0 2.904209 -1.908797 0.000084 8 17 0 2.903628 1.909196 -0.000078 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4916477 0.2696885 0.2684789 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.5723335289 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.95D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 0.000000 -0.000004 Ang= 0.00 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4623375693 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 3.7542 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.000034079 0.000033752 0.000001308 2 13 0.000033596 -0.000034087 -0.000001852 3 35 0.000036552 0.000036448 -0.000000120 4 35 -0.000036062 -0.000036010 -0.000000366 5 17 0.000213125 -0.000213374 0.000145060 6 17 0.000212602 -0.000212381 -0.000143845 7 17 -0.000212634 0.000212993 0.000144343 8 17 -0.000213100 0.000212659 -0.000144528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213374 RMS 0.000137808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000670495 RMS 0.000313274 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -2.56D-04 DEPred=-2.31D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 9.57D-02 DXNew= 2.4000D+00 2.8716D-01 Trust test= 1.11D+00 RLast= 9.57D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05273 0.08940 0.11574 0.17034 0.17088 Eigenvalues --- 0.17088 0.17088 0.17119 0.18615 0.18615 Eigenvalues --- 0.18615 0.18615 0.20684 0.20912 0.24026 Eigenvalues --- 1.23082 1.24348 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-6.90893660D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02077 -0.02077 Iteration 1 RMS(Cart)= 0.00381786 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.89326 -0.00021 0.00086 -0.00063 0.00022 4.89348 R2 4.89326 -0.00021 0.00085 -0.00063 0.00022 4.89349 R3 4.12087 -0.00002 0.00006 0.00007 0.00014 4.12101 R4 4.12087 -0.00002 0.00006 0.00007 0.00014 4.12101 R5 4.89325 -0.00021 0.00086 -0.00063 0.00022 4.89348 R6 4.89327 -0.00021 0.00086 -0.00063 0.00022 4.89349 R7 4.12086 -0.00002 0.00006 0.00007 0.00014 4.12100 R8 4.12088 -0.00002 0.00006 0.00007 0.00014 4.12101 A1 1.55008 0.00054 -0.00014 0.00262 0.00248 1.55256 A2 1.92338 -0.00032 -0.00013 -0.00137 -0.00150 1.92188 A3 1.92336 -0.00032 -0.00013 -0.00137 -0.00150 1.92186 A4 1.92335 -0.00032 -0.00013 -0.00137 -0.00150 1.92186 A5 1.92339 -0.00032 -0.00013 -0.00138 -0.00151 1.92188 A6 2.13260 0.00067 0.00047 0.00270 0.00317 2.13577 A7 1.55008 0.00054 -0.00014 0.00262 0.00248 1.55256 A8 1.92340 -0.00032 -0.00013 -0.00137 -0.00151 1.92190 A9 1.92334 -0.00032 -0.00013 -0.00137 -0.00150 1.92184 A10 1.92342 -0.00032 -0.00013 -0.00138 -0.00151 1.92191 A11 1.92332 -0.00032 -0.00013 -0.00137 -0.00150 1.92183 A12 2.13260 0.00067 0.00047 0.00270 0.00317 2.13576 A13 1.59152 -0.00054 0.00014 -0.00262 -0.00248 1.58904 A14 1.59151 -0.00054 0.00014 -0.00262 -0.00248 1.58903 D1 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D2 -1.93971 0.00017 0.00021 0.00062 0.00083 -1.93887 D3 1.93929 -0.00017 -0.00021 -0.00062 -0.00084 1.93845 D4 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D5 1.93973 -0.00017 -0.00021 -0.00063 -0.00084 1.93890 D6 -1.93926 0.00017 0.00021 0.00062 0.00083 -1.93843 D7 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D8 1.93978 -0.00017 -0.00021 -0.00063 -0.00084 1.93893 D9 -1.93922 0.00017 0.00021 0.00061 0.00082 -1.93839 D10 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D11 -1.93976 0.00017 0.00021 0.00063 0.00084 -1.93892 D12 1.93923 -0.00017 -0.00021 -0.00062 -0.00083 1.93841 Item Value Threshold Converged? Maximum Force 0.000670 0.000002 NO RMS Force 0.000313 0.000001 NO Maximum Displacement 0.006911 0.000006 NO RMS Displacement 0.003819 0.000004 NO Predicted change in Energy=-7.233229D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.249759 0.235578 0.000047 2 13 0 -2.862853 2.848537 -0.000595 3 35 0 -0.273443 2.824989 0.000034 4 35 0 -2.839174 0.259122 -0.000007 5 17 0 -3.606609 3.592253 1.909729 6 17 0 -3.605582 3.591230 -1.911724 7 17 0 0.493419 -0.507638 1.910793 8 17 0 0.493551 -0.507608 -1.910661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.695378 0.000000 3 Br 2.589520 2.589517 0.000000 4 Br 2.589522 2.589524 3.628588 0.000000 5 Cl 5.116893 2.180739 3.917349 3.917372 0.000000 6 Cl 5.116328 2.180746 3.917282 3.917267 3.821453 7 Cl 2.180742 5.116823 3.917331 3.917302 5.798218 8 Cl 2.180743 5.116396 3.917300 3.917337 6.943742 6 7 8 6 Cl 0.000000 7 Cl 6.943642 0.000000 8 Cl 5.796841 3.821454 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 1.847689 0.000040 0.000000 2 13 0 -1.847688 0.000046 0.000002 3 35 0 -0.000001 -0.000145 1.814292 4 35 0 0.000001 -0.000344 -1.814296 5 17 0 -2.899161 -1.910458 0.000127 6 17 0 -2.898369 1.910995 -0.000124 7 17 0 2.899057 -1.910525 0.000072 8 17 0 2.898472 1.910929 -0.000067 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4905578 0.2702207 0.2689441 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.6095462126 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.94D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. 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. SCF Done: E(RB3LYP) = -90.4623495519 A.U. after 7 cycles NFock= 7 Conv=0.19D-08 -V/T= 3.7543 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.000014182 0.000013853 0.000001213 2 13 0.000013705 -0.000014200 -0.000001450 3 35 -0.000098422 -0.000098535 -0.000000233 4 35 0.000098897 0.000098954 -0.000000438 5 17 0.000172814 -0.000173018 0.000083140 6 17 0.000172353 -0.000172162 -0.000082099 7 17 -0.000172387 0.000172698 0.000082541 8 17 -0.000172778 0.000172411 -0.000082674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173018 RMS 0.000112790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000508317 RMS 0.000219745 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.20D-05 DEPred=-7.23D-06 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 8.28D-03 DXNew= 2.4000D+00 2.4838D-02 Trust test= 1.66D+00 RLast= 8.28D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.04737 0.07360 0.11430 0.11575 0.17088 Eigenvalues --- 0.17088 0.17088 0.17112 0.17223 0.18629 Eigenvalues --- 0.18629 0.18629 0.18629 0.20678 0.20910 Eigenvalues --- 1.23050 1.24388 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-6.38597640D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.96746 -1.99226 0.02480 Iteration 1 RMS(Cart)= 0.00894264 RMS(Int)= 0.00001537 Iteration 2 RMS(Cart)= 0.00001567 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.89348 -0.00023 -0.00058 -0.00169 -0.00228 4.89121 R2 4.89349 -0.00023 -0.00058 -0.00169 -0.00228 4.89121 R3 4.12101 -0.00005 0.00019 -0.00061 -0.00042 4.12059 R4 4.12101 -0.00005 0.00019 -0.00061 -0.00042 4.12059 R5 4.89348 -0.00023 -0.00058 -0.00169 -0.00228 4.89120 R6 4.89349 -0.00023 -0.00058 -0.00169 -0.00228 4.89121 R7 4.12100 -0.00005 0.00019 -0.00061 -0.00042 4.12058 R8 4.12101 -0.00005 0.00019 -0.00061 -0.00042 4.12059 A1 1.55256 0.00029 0.00504 -0.00185 0.00320 1.55576 A2 1.92188 -0.00022 -0.00280 -0.00083 -0.00363 1.91825 A3 1.92186 -0.00022 -0.00280 -0.00083 -0.00362 1.91823 A4 1.92186 -0.00022 -0.00279 -0.00083 -0.00362 1.91824 A5 1.92188 -0.00022 -0.00281 -0.00084 -0.00364 1.91824 A6 2.13577 0.00051 0.00567 0.00350 0.00918 2.14494 A7 1.55256 0.00029 0.00504 -0.00185 0.00320 1.55576 A8 1.92190 -0.00022 -0.00281 -0.00084 -0.00364 1.91826 A9 1.92184 -0.00022 -0.00279 -0.00083 -0.00362 1.91823 A10 1.92191 -0.00022 -0.00281 -0.00084 -0.00365 1.91826 A11 1.92183 -0.00022 -0.00279 -0.00083 -0.00361 1.91822 A12 2.13576 0.00051 0.00567 0.00350 0.00918 2.14494 A13 1.58904 -0.00029 -0.00504 0.00185 -0.00320 1.58584 A14 1.58903 -0.00029 -0.00504 0.00185 -0.00320 1.58583 D1 -0.00022 0.00000 0.00000 0.00000 0.00001 -0.00021 D2 -1.93887 0.00015 0.00139 0.00171 0.00310 -1.93578 D3 1.93845 -0.00015 -0.00139 -0.00171 -0.00310 1.93535 D4 0.00022 0.00000 0.00000 0.00000 -0.00001 0.00021 D5 1.93890 -0.00015 -0.00139 -0.00171 -0.00311 1.93579 D6 -1.93843 0.00015 0.00138 0.00170 0.00309 -1.93534 D7 0.00022 0.00000 0.00000 0.00000 -0.00001 0.00021 D8 1.93893 -0.00015 -0.00141 -0.00172 -0.00313 1.93580 D9 -1.93839 0.00015 0.00137 0.00170 0.00307 -1.93532 D10 -0.00022 0.00000 0.00000 0.00000 0.00001 -0.00021 D11 -1.93892 0.00015 0.00140 0.00172 0.00312 -1.93580 D12 1.93841 -0.00015 -0.00138 -0.00170 -0.00308 1.93533 Item Value Threshold Converged? Maximum Force 0.000508 0.000002 NO RMS Force 0.000220 0.000001 NO Maximum Displacement 0.016970 0.000006 NO RMS Displacement 0.008946 0.000004 NO Predicted change in Energy=-1.258056D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.252420 0.238240 0.000054 2 13 0 -2.860191 2.845876 -0.000613 3 35 0 -0.271951 2.826481 0.000022 4 35 0 -2.840664 0.257632 -0.000025 5 17 0 -3.597650 3.583273 1.914345 6 17 0 -3.596654 3.582322 -1.916324 7 17 0 0.484479 -0.498675 1.915414 8 17 0 0.484603 -0.498686 -1.915256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.687850 0.000000 3 Br 2.588315 2.588313 0.000000 4 Br 2.588317 2.588318 3.632805 0.000000 5 Cl 5.103364 2.180519 3.911220 3.911231 0.000000 6 Cl 5.102871 2.180523 3.911180 3.911175 3.830669 7 Cl 2.180520 5.103333 3.911212 3.911200 5.772875 8 Cl 2.180522 5.102902 3.911189 3.911206 6.927700 6 7 8 6 Cl 0.000000 7 Cl 6.927655 0.000000 8 Cl 5.771594 3.830670 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 1.843925 0.000044 0.000000 2 13 0 -1.843925 0.000047 0.000002 3 35 0 -0.000001 -0.000189 1.816401 4 35 0 0.000001 -0.000276 -1.816404 5 17 0 -2.886461 -1.915098 0.000055 6 17 0 -2.885773 1.915571 -0.000054 7 17 0 2.886414 -1.915128 0.000032 8 17 0 2.885820 1.915541 -0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4888144 0.2714570 0.2703505 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.7435314542 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.93D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000000 -0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. 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. SCF Done: E(RB3LYP) = -90.4623628643 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 3.7541 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.000031186 0.000030871 0.000000942 2 13 0.000030754 -0.000031226 -0.000000229 3 35 -0.000073008 -0.000073121 -0.000000507 4 35 0.000073432 0.000073474 -0.000000600 5 17 0.000011745 -0.000011825 -0.000002584 6 17 0.000011468 -0.000011377 0.000003007 7 17 -0.000011539 0.000011690 -0.000002812 8 17 -0.000011667 0.000011514 0.000002782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073474 RMS 0.000033181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063864 RMS 0.000025150 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -1.33D-05 DEPred=-1.26D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 2.4000D+00 6.0965D-02 Trust test= 1.06D+00 RLast= 2.03D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.04848 0.06377 0.11443 0.11575 0.17088 Eigenvalues --- 0.17088 0.17088 0.17116 0.17152 0.18643 Eigenvalues --- 0.18643 0.18643 0.18643 0.20681 0.20915 Eigenvalues --- 1.23017 1.24432 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-7.84510940D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17883 -0.48813 0.29761 0.01170 Iteration 1 RMS(Cart)= 0.00050725 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.89121 -0.00006 -0.00096 -0.00002 -0.00098 4.89022 R2 4.89121 -0.00006 -0.00096 -0.00002 -0.00098 4.89023 R3 4.12059 -0.00001 -0.00015 0.00007 -0.00008 4.12051 R4 4.12059 -0.00001 -0.00015 0.00007 -0.00008 4.12051 R5 4.89120 -0.00006 -0.00096 -0.00002 -0.00098 4.89022 R6 4.89121 -0.00006 -0.00096 -0.00002 -0.00098 4.89023 R7 4.12058 -0.00001 -0.00015 0.00007 -0.00008 4.12050 R8 4.12059 -0.00001 -0.00015 0.00007 -0.00008 4.12051 A1 1.55576 -0.00002 -0.00012 -0.00001 -0.00012 1.55564 A2 1.91825 0.00000 -0.00011 0.00000 -0.00011 1.91814 A3 1.91823 0.00000 -0.00011 0.00000 -0.00011 1.91812 A4 1.91824 0.00000 -0.00011 0.00000 -0.00011 1.91813 A5 1.91824 -0.00001 -0.00011 0.00000 -0.00011 1.91813 A6 2.14494 0.00003 0.00040 0.00000 0.00040 2.14534 A7 1.55576 -0.00002 -0.00012 -0.00001 -0.00012 1.55564 A8 1.91826 0.00000 -0.00011 0.00000 -0.00011 1.91815 A9 1.91823 0.00000 -0.00011 0.00000 -0.00011 1.91812 A10 1.91826 -0.00001 -0.00011 0.00000 -0.00011 1.91815 A11 1.91822 0.00000 -0.00011 0.00000 -0.00011 1.91811 A12 2.14494 0.00003 0.00040 0.00000 0.00040 2.14534 A13 1.58584 0.00002 0.00012 0.00001 0.00012 1.58596 A14 1.58583 0.00002 0.00012 0.00001 0.00012 1.58596 D1 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D2 -1.93578 0.00001 0.00018 0.00000 0.00018 -1.93560 D3 1.93535 -0.00001 -0.00018 0.00000 -0.00018 1.93517 D4 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D5 1.93579 -0.00001 -0.00018 0.00000 -0.00018 1.93560 D6 -1.93534 0.00001 0.00018 0.00000 0.00018 -1.93516 D7 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D8 1.93580 -0.00001 -0.00018 -0.00001 -0.00019 1.93562 D9 -1.93532 0.00001 0.00018 0.00000 0.00017 -1.93515 D10 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D11 -1.93580 0.00001 0.00018 0.00001 0.00018 -1.93561 D12 1.93533 -0.00001 -0.00018 0.00000 -0.00017 1.93516 Item Value Threshold Converged? Maximum Force 0.000064 0.000002 NO RMS Force 0.000025 0.000001 NO Maximum Displacement 0.000897 0.000006 NO RMS Displacement 0.000507 0.000004 NO Predicted change in Energy=-1.447085D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.252603 0.238423 0.000056 2 13 0 -2.860008 2.845693 -0.000616 3 35 0 -0.272289 2.826144 0.000017 4 35 0 -2.840327 0.257969 -0.000031 5 17 0 -3.597179 3.582798 1.914517 6 17 0 -3.596192 3.581863 -1.916492 7 17 0 0.484011 -0.498204 1.915587 8 17 0 0.484137 -0.498224 -1.915422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.687332 0.000000 3 Br 2.587795 2.587793 0.000000 4 Br 2.587797 2.587799 3.631850 0.000000 5 Cl 5.102567 2.180476 3.910592 3.910602 0.000000 6 Cl 5.102091 2.180480 3.910556 3.910553 3.831009 7 Cl 2.180478 5.102543 3.910586 3.910577 5.771541 8 Cl 2.180479 5.102114 3.910563 3.910577 6.926782 6 7 8 6 Cl 0.000000 7 Cl 6.926748 0.000000 8 Cl 5.770286 3.831009 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 1.843666 0.000044 0.000000 2 13 0 -1.843666 0.000046 0.000002 3 35 0 -0.000001 -0.000194 1.815924 4 35 0 0.000001 -0.000262 -1.815927 5 17 0 -2.885789 -1.915275 0.000043 6 17 0 -2.885124 1.915734 -0.000042 7 17 0 2.885753 -1.915299 0.000025 8 17 0 2.885161 1.915710 -0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4889007 0.2715290 0.2704747 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.7611085207 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.92D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. 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. SCF Done: E(RB3LYP) = -90.4623630211 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 3.7540 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.000002498 0.000002201 0.000000837 2 13 0.000002086 -0.000002538 -0.000000080 3 35 -0.000001763 -0.000001870 -0.000000505 4 35 0.000002167 0.000002204 -0.000000579 5 17 -0.000000554 0.000000492 0.000001574 6 17 -0.000000813 0.000000885 -0.000001244 7 17 0.000000717 -0.000000599 0.000001407 8 17 0.000000657 -0.000000775 -0.000001410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002538 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001736 RMS 0.000000930 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -1.57D-07 DEPred=-1.45D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.15D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.04864 0.06195 0.11007 0.11575 0.17088 Eigenvalues --- 0.17088 0.17088 0.17118 0.17215 0.18641 Eigenvalues --- 0.18641 0.18641 0.18642 0.20683 0.20916 Eigenvalues --- 1.23017 1.24427 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.21193 -0.24772 0.09386 -0.05601 -0.00206 Iteration 1 RMS(Cart)= 0.00001414 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.89022 0.00000 -0.00003 0.00000 -0.00003 4.89020 R2 4.89023 0.00000 -0.00003 0.00000 -0.00003 4.89020 R3 4.12051 0.00000 0.00001 0.00000 0.00001 4.12052 R4 4.12051 0.00000 0.00001 0.00000 0.00001 4.12052 R5 4.89022 0.00000 -0.00003 0.00000 -0.00003 4.89019 R6 4.89023 0.00000 -0.00003 0.00000 -0.00003 4.89020 R7 4.12050 0.00000 0.00001 0.00000 0.00001 4.12052 R8 4.12051 0.00000 0.00001 0.00000 0.00001 4.12052 A1 1.55564 0.00000 -0.00001 0.00000 -0.00001 1.55563 A2 1.91814 0.00000 0.00001 0.00000 0.00001 1.91815 A3 1.91812 0.00000 0.00001 0.00000 0.00001 1.91813 A4 1.91813 0.00000 0.00001 0.00000 0.00001 1.91814 A5 1.91813 0.00000 0.00001 0.00000 0.00000 1.91814 A6 2.14534 0.00000 -0.00001 0.00000 -0.00001 2.14533 A7 1.55564 0.00000 -0.00001 0.00000 -0.00001 1.55563 A8 1.91815 0.00000 0.00001 0.00000 0.00001 1.91815 A9 1.91812 0.00000 0.00001 0.00000 0.00001 1.91812 A10 1.91815 0.00000 0.00001 0.00000 0.00000 1.91815 A11 1.91811 0.00000 0.00001 0.00000 0.00001 1.91812 A12 2.14534 0.00000 -0.00001 0.00000 -0.00001 2.14533 A13 1.58596 0.00000 0.00001 0.00000 0.00001 1.58597 A14 1.58596 0.00000 0.00001 0.00000 0.00001 1.58597 D1 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D2 -1.93560 0.00000 0.00000 0.00000 0.00000 -1.93560 D3 1.93517 0.00000 0.00000 0.00000 0.00001 1.93518 D4 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D5 1.93560 0.00000 0.00000 0.00000 0.00000 1.93560 D6 -1.93516 0.00000 0.00000 0.00000 -0.00001 -1.93517 D7 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D8 1.93562 0.00000 0.00000 0.00000 0.00000 1.93561 D9 -1.93515 0.00000 0.00000 0.00000 -0.00001 -1.93516 D10 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D11 -1.93561 0.00000 0.00000 0.00000 0.00000 -1.93561 D12 1.93516 0.00000 0.00000 0.00000 0.00001 1.93516 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.431187D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.252604 0.238424 0.000057 2 13 0 -2.860007 2.845692 -0.000617 3 35 0 -0.272303 2.826130 0.000012 4 35 0 -2.840312 0.257984 -0.000037 5 17 0 -3.597186 3.582802 1.914518 6 17 0 -3.596206 3.581880 -1.916488 7 17 0 0.484020 -0.498210 1.915589 8 17 0 0.484149 -0.498238 -1.915417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.687329 0.000000 3 Br 2.587780 2.587778 0.000000 4 Br 2.587782 2.587783 3.631810 0.000000 5 Cl 5.102573 2.180483 3.910592 3.910600 0.000000 6 Cl 5.102108 2.180487 3.910558 3.910556 3.831006 7 Cl 2.180484 5.102553 3.910587 3.910580 5.771559 8 Cl 2.180486 5.102128 3.910564 3.910575 6.926802 6 7 8 6 Cl 0.000000 7 Cl 6.926774 0.000000 8 Cl 5.770326 3.831006 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 1.843665 0.000043 0.000000 2 13 0 -1.843664 0.000045 0.000002 3 35 0 -0.000001 -0.000196 1.815904 4 35 0 0.000001 -0.000251 -1.815907 5 17 0 -2.885794 -1.915280 0.000035 6 17 0 -2.885148 1.915726 -0.000034 7 17 0 2.885765 -1.915299 0.000021 8 17 0 2.885178 1.915707 -0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4889066 0.2715274 0.2704747 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.7611404124 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.92D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. 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. SCF Done: E(RB3LYP) = -90.4623630213 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 3.7540 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.000000014 -0.000000293 0.000000745 2 13 -0.000000404 -0.000000027 -0.000000002 3 35 0.000000496 0.000000391 -0.000000500 4 35 -0.000000112 -0.000000074 -0.000000561 5 17 0.000000141 -0.000000191 0.000000199 6 17 -0.000000105 0.000000162 0.000000097 7 17 -0.000000008 0.000000103 0.000000063 8 17 -0.000000023 -0.000000072 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000745 RMS 0.000000285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000593 RMS 0.000000269 Search for a local minimum. Step number 14 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -1.69D-10 DEPred=-1.43D-10 R= 1.18D+00 Trust test= 1.18D+00 RLast= 7.30D-05 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.04802 0.06122 0.09733 0.12159 0.16128 Eigenvalues --- 0.17088 0.17088 0.17088 0.17466 0.18641 Eigenvalues --- 0.18641 0.18641 0.18675 0.20684 0.20916 Eigenvalues --- 1.23016 1.24388 1.32996 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07718 -0.08351 0.00718 -0.00169 0.00084 Iteration 1 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R2 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R3 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 R4 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 R5 4.89019 0.00000 0.00000 0.00000 0.00000 4.89019 R6 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R7 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 R8 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 A1 1.55563 0.00000 0.00000 0.00000 0.00000 1.55563 A2 1.91815 0.00000 0.00000 0.00000 0.00000 1.91815 A3 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A4 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A5 1.91814 0.00000 0.00000 0.00000 0.00000 1.91813 A6 2.14533 0.00000 0.00000 0.00000 0.00000 2.14533 A7 1.55563 0.00000 0.00000 0.00000 0.00000 1.55563 A8 1.91815 0.00000 0.00000 0.00000 0.00000 1.91815 A9 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A10 1.91815 0.00000 0.00000 0.00000 0.00000 1.91815 A11 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A12 2.14533 0.00000 0.00000 0.00000 0.00000 2.14533 A13 1.58597 0.00000 0.00000 0.00000 0.00000 1.58597 A14 1.58597 0.00000 0.00000 0.00000 0.00000 1.58596 D1 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00020 D2 -1.93560 0.00000 0.00000 0.00000 0.00000 -1.93560 D3 1.93518 0.00000 0.00000 0.00000 0.00000 1.93518 D4 0.00021 0.00000 0.00000 0.00000 0.00000 0.00020 D5 1.93560 0.00000 0.00000 0.00000 0.00000 1.93560 D6 -1.93517 0.00000 0.00000 0.00000 0.00000 -1.93517 D7 0.00021 0.00000 0.00000 0.00000 0.00000 0.00020 D8 1.93561 0.00000 0.00000 0.00000 -0.00001 1.93561 D9 -1.93516 0.00000 0.00000 0.00000 0.00000 -1.93516 D10 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00020 D11 -1.93561 0.00000 0.00000 0.00000 0.00000 -1.93561 D12 1.93516 0.00000 0.00000 0.00000 0.00000 1.93517 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.534556D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.252604 0.238424 0.000058 2 13 0 -2.860007 2.845692 -0.000619 3 35 0 -0.272302 2.826131 0.000007 4 35 0 -2.840313 0.257983 -0.000042 5 17 0 -3.597181 3.582796 1.914521 6 17 0 -3.596209 3.581884 -1.916487 7 17 0 0.484018 -0.498205 1.915594 8 17 0 0.484150 -0.498241 -1.915415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.687329 0.000000 3 Br 2.587781 2.587779 0.000000 4 Br 2.587783 2.587784 3.631813 0.000000 5 Cl 5.102567 2.180484 3.910592 3.910599 0.000000 6 Cl 5.102113 2.180487 3.910559 3.910558 3.831009 7 Cl 2.180484 5.102550 3.910588 3.910582 5.771547 8 Cl 2.180486 5.102129 3.910564 3.910574 6.926799 6 7 8 6 Cl 0.000000 7 Cl 6.926776 0.000000 8 Cl 5.770334 3.831009 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 1.843665 0.000043 0.000000 2 13 0 -1.843664 0.000044 0.000002 3 35 0 -0.000001 -0.000197 1.815905 4 35 0 0.000001 -0.000243 -1.815908 5 17 0 -2.885786 -1.915287 0.000029 6 17 0 -2.885155 1.915722 -0.000028 7 17 0 2.885761 -1.915302 0.000018 8 17 0 2.885179 1.915706 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4889059 0.2715274 0.2704747 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.7611157964 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.92D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. 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. SCF Done: E(RB3LYP) = -90.4623630213 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 3.7540 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.000000002 -0.000000264 0.000000681 2 13 -0.000000372 -0.000000043 0.000000044 3 35 0.000000348 0.000000245 -0.000000495 4 35 0.000000022 0.000000060 -0.000000545 5 17 0.000000156 -0.000000196 0.000000054 6 17 -0.000000073 0.000000119 0.000000225 7 17 -0.000000049 0.000000127 -0.000000067 8 17 -0.000000029 -0.000000048 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000681 RMS 0.000000256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000546 RMS 0.000000246 Search for a local minimum. Step number 15 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 DE= -1.89D-11 DEPred=-9.53D-12 R= 1.98D+00 Trust test= 1.98D+00 RLast= 1.44D-05 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.04611 0.05913 0.07660 0.11785 0.16308 Eigenvalues --- 0.17088 0.17088 0.17088 0.18380 0.18641 Eigenvalues --- 0.18641 0.18641 0.19728 0.20723 0.20916 Eigenvalues --- 1.23015 1.24301 1.32992 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 4.93101 -4.07060 0.15316 -0.01488 0.00132 Iteration 1 RMS(Cart)= 0.00002125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R2 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R3 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 R4 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 R5 4.89019 0.00000 0.00000 0.00000 0.00000 4.89019 R6 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R7 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 R8 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 A1 1.55563 0.00000 0.00000 0.00000 0.00000 1.55563 A2 1.91815 0.00000 0.00000 0.00000 0.00000 1.91815 A3 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A4 1.91814 0.00000 0.00000 0.00000 0.00001 1.91815 A5 1.91813 0.00000 0.00000 0.00000 -0.00001 1.91813 A6 2.14533 0.00000 0.00000 0.00000 0.00000 2.14533 A7 1.55563 0.00000 0.00000 0.00000 0.00000 1.55563 A8 1.91815 0.00000 0.00000 0.00000 0.00000 1.91815 A9 1.91812 0.00000 0.00000 0.00000 0.00000 1.91813 A10 1.91815 0.00000 -0.00001 0.00000 -0.00001 1.91815 A11 1.91812 0.00000 0.00001 0.00000 0.00001 1.91813 A12 2.14533 0.00000 0.00000 0.00000 0.00000 2.14533 A13 1.58597 0.00000 0.00000 0.00000 0.00000 1.58597 A14 1.58596 0.00000 0.00000 0.00000 0.00000 1.58597 D1 -0.00020 0.00000 0.00001 0.00000 0.00002 -0.00019 D2 -1.93560 0.00000 0.00001 0.00000 0.00001 -1.93559 D3 1.93518 0.00000 0.00001 0.00000 0.00001 1.93519 D4 0.00020 0.00000 -0.00001 0.00000 -0.00002 0.00019 D5 1.93560 0.00000 -0.00001 0.00000 -0.00002 1.93559 D6 -1.93517 0.00000 -0.00001 0.00000 -0.00002 -1.93519 D7 0.00020 0.00000 -0.00001 0.00000 -0.00002 0.00019 D8 1.93561 0.00000 -0.00002 0.00000 -0.00002 1.93559 D9 -1.93516 0.00000 -0.00002 0.00000 -0.00002 -1.93519 D10 -0.00020 0.00000 0.00001 0.00000 0.00002 -0.00019 D11 -1.93561 0.00000 0.00002 0.00000 0.00002 -1.93559 D12 1.93517 0.00000 0.00002 0.00000 0.00002 1.93519 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.660311D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.252604 0.238424 0.000061 2 13 0 -2.860008 2.845693 -0.000625 3 35 0 -0.272302 2.826130 -0.000014 4 35 0 -2.840313 0.257984 -0.000065 5 17 0 -3.597165 3.582772 1.914532 6 17 0 -3.596227 3.581909 -1.916477 7 17 0 0.484009 -0.498188 1.915608 8 17 0 0.484160 -0.498260 -1.915402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.687330 0.000000 3 Br 2.587782 2.587780 0.000000 4 Br 2.587783 2.587784 3.631812 0.000000 5 Cl 5.102543 2.180485 3.910589 3.910592 0.000000 6 Cl 5.102140 2.180487 3.910563 3.910565 3.831010 7 Cl 2.180485 5.102541 3.910589 3.910589 5.771500 8 Cl 2.180487 5.102141 3.910565 3.910567 6.926790 6 7 8 6 Cl 0.000000 7 Cl 6.926788 0.000000 8 Cl 5.770384 3.831010 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 1.843665 0.000040 0.000000 2 13 0 -1.843665 0.000040 0.000001 3 35 0 -0.000001 -0.000199 1.815905 4 35 0 0.000001 -0.000205 -1.815907 5 17 0 -2.885751 -1.915311 0.000004 6 17 0 -2.885191 1.915699 -0.000003 7 17 0 2.885748 -1.915313 0.000004 8 17 0 2.885194 1.915697 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4889059 0.2715273 0.2704747 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.7610934958 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.92D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000000 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. 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. SCF Done: E(RB3LYP) = -90.4623630214 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 3.7540 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.000000079 -0.000000269 0.000000336 2 13 -0.000000363 0.000000039 0.000000338 3 35 0.000000327 0.000000234 -0.000000473 4 35 -0.000000042 -0.000000002 -0.000000479 5 17 0.000000181 -0.000000185 -0.000000149 6 17 -0.000000015 0.000000019 0.000000264 7 17 -0.000000155 0.000000162 -0.000000125 8 17 -0.000000012 0.000000002 0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000479 RMS 0.000000238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000227 Search for a local minimum. Step number 16 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 16 DE= -7.64D-11 DEPred=-9.66D-11 R= 7.91D-01 Trust test= 7.91D-01 RLast= 6.21D-05 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.02052 0.05227 0.06621 0.11668 0.16645 Eigenvalues --- 0.17088 0.17088 0.17088 0.18525 0.18641 Eigenvalues --- 0.18641 0.18641 0.20648 0.20916 0.24592 Eigenvalues --- 1.23010 1.24008 1.32979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 3.22714 -2.79028 0.53989 0.02466 -0.00140 Iteration 1 RMS(Cart)= 0.00005044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R2 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R3 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 R4 4.12052 0.00000 0.00000 0.00000 0.00000 4.12053 R5 4.89019 0.00000 0.00000 0.00000 0.00000 4.89019 R6 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R7 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 R8 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 A1 1.55563 0.00000 0.00000 0.00000 0.00000 1.55563 A2 1.91815 0.00000 0.00000 0.00000 0.00000 1.91815 A3 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A4 1.91815 0.00000 0.00001 0.00000 0.00001 1.91816 A5 1.91813 0.00000 -0.00001 0.00000 -0.00001 1.91812 A6 2.14533 0.00000 0.00000 0.00000 0.00000 2.14533 A7 1.55563 0.00000 0.00000 0.00000 0.00000 1.55563 A8 1.91815 0.00000 -0.00001 0.00000 -0.00001 1.91814 A9 1.91813 0.00000 0.00001 0.00000 0.00001 1.91813 A10 1.91815 0.00000 -0.00001 0.00000 -0.00001 1.91814 A11 1.91813 0.00000 0.00001 0.00000 0.00001 1.91814 A12 2.14533 0.00000 0.00000 0.00000 0.00000 2.14533 A13 1.58597 0.00000 0.00000 0.00000 0.00000 1.58597 A14 1.58597 0.00000 0.00000 0.00000 0.00000 1.58597 D1 -0.00019 0.00000 0.00003 0.00000 0.00004 -0.00015 D2 -1.93559 0.00000 0.00002 0.00001 0.00003 -1.93556 D3 1.93519 0.00000 0.00002 0.00001 0.00003 1.93522 D4 0.00019 0.00000 -0.00003 0.00000 -0.00004 0.00015 D5 1.93559 0.00000 -0.00003 0.00000 -0.00004 1.93555 D6 -1.93519 0.00000 -0.00003 -0.00001 -0.00004 -1.93523 D7 0.00019 0.00000 -0.00003 0.00000 -0.00004 0.00015 D8 1.93559 0.00000 -0.00005 0.00000 -0.00005 1.93553 D9 -1.93519 0.00000 -0.00005 -0.00001 -0.00005 -1.93524 D10 -0.00019 0.00000 0.00003 0.00000 0.00004 -0.00015 D11 -1.93559 0.00000 0.00004 0.00000 0.00005 -1.93554 D12 1.93519 0.00000 0.00004 0.00001 0.00005 1.93524 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.285703D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.252605 0.238424 0.000067 2 13 0 -2.860008 2.845692 -0.000638 3 35 0 -0.272302 2.826130 -0.000067 4 35 0 -2.840311 0.257985 -0.000122 5 17 0 -3.597124 3.582717 1.914558 6 17 0 -3.596269 3.581965 -1.916452 7 17 0 0.483983 -0.498145 1.915640 8 17 0 0.484186 -0.498304 -1.915370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.687329 0.000000 3 Br 2.587781 2.587780 0.000000 4 Br 2.587781 2.587782 3.631809 0.000000 5 Cl 5.102487 2.180486 3.910582 3.910576 0.000000 6 Cl 5.102196 2.180487 3.910572 3.910580 3.831010 7 Cl 2.180485 5.102513 3.910589 3.910602 5.771383 8 Cl 2.180488 5.102170 3.910565 3.910553 6.926771 6 7 8 6 Cl 0.000000 7 Cl 6.926809 0.000000 8 Cl 5.770503 3.831010 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 1.843665 0.000033 0.000000 2 13 0 -1.843665 0.000030 0.000001 3 35 0 -0.000001 -0.000196 1.815904 4 35 0 0.000001 -0.000123 -1.815905 5 17 0 -2.885672 -1.915366 -0.000046 6 17 0 -2.885271 1.915644 0.000045 7 17 0 2.885712 -1.915340 -0.000024 8 17 0 2.885232 1.915670 0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4889062 0.2715272 0.2704747 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.7610986152 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.92D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000000 -0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. 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. SCF Done: E(RB3LYP) = -90.4623630215 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 3.7540 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.000000408 -0.000000433 -0.000000249 2 13 -0.000000495 0.000000366 0.000000757 3 35 0.000000385 0.000000318 -0.000000410 4 35 -0.000000291 -0.000000247 -0.000000331 5 17 0.000000177 -0.000000108 -0.000000376 6 17 0.000000111 -0.000000187 0.000000308 7 17 -0.000000353 0.000000223 -0.000000190 8 17 0.000000059 0.000000068 0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000757 RMS 0.000000343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000617 RMS 0.000000276 Search for a local minimum. Step number 17 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 DE= -1.32D-10 DEPred=-2.29D-10 R= 5.75D-01 Trust test= 5.75D-01 RLast= 1.47D-04 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00299 0.04928 0.06299 0.11074 0.17087 Eigenvalues --- 0.17088 0.17088 0.17503 0.18628 0.18641 Eigenvalues --- 0.18641 0.18642 0.20642 0.20916 0.22864 Eigenvalues --- 1.23006 1.23861 1.32969 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 3.07556 -3.25901 0.84340 0.08961 0.25043 Iteration 1 RMS(Cart)= 0.00008505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R2 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R3 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 R4 4.12053 0.00000 0.00000 0.00000 0.00000 4.12052 R5 4.89019 0.00000 0.00000 0.00000 0.00001 4.89020 R6 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R7 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 R8 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 A1 1.55563 0.00000 0.00000 0.00000 0.00000 1.55563 A2 1.91815 0.00000 0.00000 0.00000 0.00000 1.91815 A3 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A4 1.91816 0.00000 0.00001 0.00000 0.00001 1.91817 A5 1.91812 0.00000 -0.00001 0.00000 -0.00001 1.91811 A6 2.14533 0.00000 0.00000 0.00000 0.00000 2.14533 A7 1.55563 0.00000 0.00000 0.00000 0.00000 1.55563 A8 1.91814 0.00000 -0.00001 0.00000 -0.00001 1.91813 A9 1.91813 0.00000 0.00001 0.00000 0.00001 1.91814 A10 1.91814 0.00000 -0.00002 0.00000 -0.00002 1.91812 A11 1.91814 0.00000 0.00002 0.00000 0.00001 1.91815 A12 2.14533 0.00000 0.00000 0.00000 0.00000 2.14533 A13 1.58597 0.00000 0.00000 0.00000 0.00000 1.58597 A14 1.58597 0.00000 0.00000 0.00000 0.00000 1.58597 D1 -0.00015 0.00000 0.00006 0.00001 0.00007 -0.00008 D2 -1.93556 0.00000 0.00005 0.00001 0.00006 -1.93550 D3 1.93522 0.00000 0.00005 0.00001 0.00006 1.93528 D4 0.00015 0.00000 -0.00006 -0.00001 -0.00007 0.00008 D5 1.93555 0.00000 -0.00006 -0.00001 -0.00007 1.93548 D6 -1.93523 0.00000 -0.00006 -0.00001 -0.00007 -1.93529 D7 0.00015 0.00000 -0.00006 -0.00001 -0.00007 0.00008 D8 1.93553 0.00000 -0.00008 -0.00001 -0.00008 1.93545 D9 -1.93524 0.00000 -0.00008 -0.00001 -0.00008 -1.93533 D10 -0.00015 0.00000 0.00006 0.00001 0.00007 -0.00008 D11 -1.93554 0.00000 0.00007 0.00001 0.00008 -1.93546 D12 1.93524 0.00000 0.00007 0.00001 0.00008 1.93531 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-8.101766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.252605 0.238424 0.000073 2 13 0 -2.860008 2.845691 -0.000655 3 35 0 -0.272300 2.826133 -0.000157 4 35 0 -2.840311 0.257985 -0.000217 5 17 0 -3.597052 3.582628 1.914602 6 17 0 -3.596339 3.582051 -1.916407 7 17 0 0.483928 -0.498072 1.915693 8 17 0 0.484237 -0.498376 -1.915316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.687329 0.000000 3 Br 2.587783 2.587783 0.000000 4 Br 2.587781 2.587782 3.631813 0.000000 5 Cl 5.102396 2.180486 3.910572 3.910555 0.000000 6 Cl 5.102283 2.180484 3.910583 3.910598 3.831009 7 Cl 2.180483 5.102456 3.910588 3.910614 5.771180 8 Cl 2.180487 5.102224 3.910567 3.910538 6.926744 6 7 8 6 Cl 0.000000 7 Cl 6.926830 0.000000 8 Cl 5.770701 3.831009 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 1.843665 0.000020 -0.000001 2 13 0 -1.843665 0.000014 0.000000 3 35 0 0.000000 -0.000170 1.815907 4 35 0 0.000000 -0.000004 -1.815906 5 17 0 -2.885545 -1.915451 -0.000105 6 17 0 -2.885396 1.915558 0.000103 7 17 0 2.885635 -1.915392 -0.000058 8 17 0 2.885305 1.915617 0.000057 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4889058 0.2715274 0.2704747 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.7611098066 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.92D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 0.000000 -0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. 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. SCF Done: E(RB3LYP) = -90.4623630216 A.U. after 5 cycles NFock= 5 Conv=0.70D-09 -V/T= 3.7540 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.000000254 -0.000000019 -0.000001000 2 13 -0.000000029 0.000000211 0.000001255 3 35 0.000000009 -0.000000010 -0.000000287 4 35 -0.000000223 -0.000000177 -0.000000104 5 17 -0.000000010 0.000000168 -0.000000269 6 17 0.000000088 -0.000000258 -0.000000065 7 17 -0.000000399 0.000000105 0.000000133 8 17 0.000000309 -0.000000020 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001255 RMS 0.000000378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000904 RMS 0.000000354 Search for a local minimum. Step number 18 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 DE= -1.16D-10 DEPred=-8.10D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 2.47D-04 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00234 0.04845 0.06181 0.10751 0.17087 Eigenvalues --- 0.17088 0.17088 0.17964 0.18641 0.18641 Eigenvalues --- 0.18641 0.18679 0.20638 0.20916 0.23526 Eigenvalues --- 1.23008 1.23947 1.32967 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-9.67564894D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.45674 -0.12066 -1.88685 1.89717 -0.34640 Iteration 1 RMS(Cart)= 0.00003236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R2 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R3 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 R4 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 R5 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R6 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R7 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 R8 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 A1 1.55563 0.00000 0.00000 0.00000 0.00000 1.55563 A2 1.91815 0.00000 0.00000 0.00000 0.00000 1.91814 A3 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A4 1.91817 0.00000 0.00000 0.00000 0.00000 1.91816 A5 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A6 2.14533 0.00000 0.00000 0.00000 0.00000 2.14533 A7 1.55563 0.00000 0.00000 0.00000 0.00000 1.55563 A8 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A9 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A10 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A11 1.91815 0.00000 0.00000 0.00000 0.00000 1.91815 A12 2.14533 0.00000 0.00000 0.00000 0.00000 2.14533 A13 1.58597 0.00000 0.00000 0.00000 0.00000 1.58596 A14 1.58597 0.00000 0.00000 0.00000 0.00000 1.58597 D1 -0.00008 0.00000 0.00002 0.00001 0.00003 -0.00005 D2 -1.93550 0.00000 0.00002 0.00001 0.00003 -1.93547 D3 1.93528 0.00000 0.00002 0.00001 0.00003 1.93530 D4 0.00008 0.00000 -0.00002 -0.00001 -0.00003 0.00005 D5 1.93548 0.00000 -0.00002 -0.00001 -0.00003 1.93545 D6 -1.93529 0.00000 -0.00002 -0.00001 -0.00003 -1.93532 D7 0.00008 0.00000 -0.00002 -0.00001 -0.00003 0.00005 D8 1.93545 0.00000 -0.00002 0.00000 -0.00003 1.93542 D9 -1.93533 0.00000 -0.00002 0.00000 -0.00003 -1.93535 D10 -0.00008 0.00000 0.00002 0.00001 0.00003 -0.00005 D11 -1.93546 0.00000 0.00002 0.00001 0.00003 -1.93543 D12 1.93531 0.00000 0.00002 0.00001 0.00003 1.93534 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.271650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.252604 0.238424 0.000070 2 13 0 -2.860009 2.845691 -0.000657 3 35 0 -0.272299 2.826133 -0.000193 4 35 0 -2.840311 0.257985 -0.000253 5 17 0 -3.597025 3.582601 1.914622 6 17 0 -3.596366 3.582077 -1.916387 7 17 0 0.483900 -0.498045 1.915712 8 17 0 0.484265 -0.498403 -1.915297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.687330 0.000000 3 Br 2.587784 2.587784 0.000000 4 Br 2.587781 2.587782 3.631814 0.000000 5 Cl 5.102369 2.180486 3.910571 3.910554 0.000000 6 Cl 5.102310 2.180484 3.910585 3.910598 3.831009 7 Cl 2.180483 5.102427 3.910587 3.910611 5.771102 8 Cl 2.180487 5.102253 3.910569 3.910540 6.926745 6 7 8 6 Cl 0.000000 7 Cl 6.926828 0.000000 8 Cl 5.770777 3.831009 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 1.843665 0.000015 -0.000001 2 13 0 -1.843665 0.000008 -0.000001 3 35 0 0.000000 -0.000140 1.815908 4 35 0 0.000000 0.000022 -1.815906 5 17 0 -2.885507 -1.915477 -0.000102 6 17 0 -2.885433 1.915532 0.000100 7 17 0 2.885595 -1.915420 -0.000057 8 17 0 2.885345 1.915589 0.000056 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4889057 0.2715275 0.2704747 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.7611079601 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.92D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. 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. SCF Done: E(RB3LYP) = -90.4623630217 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 3.7540 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.000000171 0.000000157 -0.000000992 2 13 0.000000164 0.000000130 0.000001207 3 35 -0.000000141 -0.000000140 -0.000000224 4 35 -0.000000185 -0.000000142 -0.000000045 5 17 -0.000000051 0.000000204 -0.000000213 6 17 0.000000062 -0.000000224 -0.000000156 7 17 -0.000000341 0.000000058 0.000000184 8 17 0.000000321 -0.000000043 0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001207 RMS 0.000000363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000829 RMS 0.000000336 Search for a local minimum. Step number 19 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 19 DE= -4.21D-11 DEPred=-1.27D-11 R= 3.31D+00 Trust test= 3.31D+00 RLast= 9.36D-05 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00204 0.04836 0.06167 0.10676 0.17087 Eigenvalues --- 0.17088 0.17088 0.17689 0.18189 0.18641 Eigenvalues --- 0.18641 0.18641 0.20637 0.20916 0.21914 Eigenvalues --- 1.23009 1.24033 1.32966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-8.36947505D-12. DidBck=F Rises=F RFO-DIIS coefs: 6.29493 -6.90621 2.72492 -2.79120 1.67755 Iteration 1 RMS(Cart)= 0.00006045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R2 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R3 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 R4 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 R5 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R6 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R7 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 R8 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 A1 1.55563 0.00000 0.00000 0.00000 0.00000 1.55563 A2 1.91814 0.00000 -0.00001 0.00000 -0.00001 1.91814 A3 1.91813 0.00000 0.00001 0.00000 0.00001 1.91814 A4 1.91816 0.00000 -0.00003 0.00000 -0.00003 1.91814 A5 1.91811 0.00000 0.00003 0.00000 0.00003 1.91814 A6 2.14533 0.00000 0.00000 0.00000 0.00000 2.14533 A7 1.55563 0.00000 0.00000 0.00000 0.00000 1.55563 A8 1.91813 0.00000 0.00001 0.00000 0.00001 1.91814 A9 1.91814 0.00000 -0.00001 0.00000 -0.00001 1.91814 A10 1.91812 0.00000 0.00002 0.00000 0.00002 1.91814 A11 1.91815 0.00000 -0.00002 0.00000 -0.00002 1.91814 A12 2.14533 0.00000 0.00000 0.00000 0.00000 2.14533 A13 1.58596 0.00000 0.00000 0.00000 0.00000 1.58596 A14 1.58597 0.00000 0.00000 0.00000 0.00000 1.58597 D1 -0.00005 0.00000 0.00004 0.00000 0.00004 -0.00001 D2 -1.93547 0.00000 0.00007 0.00000 0.00007 -1.93540 D3 1.93530 0.00000 0.00007 0.00000 0.00007 1.93538 D4 0.00005 0.00000 -0.00004 0.00000 -0.00004 0.00001 D5 1.93545 0.00000 -0.00005 0.00000 -0.00005 1.93540 D6 -1.93532 0.00000 -0.00006 0.00000 -0.00006 -1.93538 D7 0.00005 0.00000 -0.00004 0.00000 -0.00004 0.00001 D8 1.93542 0.00000 -0.00003 0.00000 -0.00003 1.93540 D9 -1.93535 0.00000 -0.00003 0.00000 -0.00003 -1.93538 D10 -0.00005 0.00000 0.00004 0.00000 0.00004 -0.00001 D11 -1.93543 0.00000 0.00004 0.00000 0.00004 -1.93540 D12 1.93534 0.00000 0.00004 0.00000 0.00004 1.93538 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-6.388548D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.252605 0.238425 0.000047 2 13 0 -2.860008 2.845691 -0.000641 3 35 0 -0.272298 2.826134 -0.000259 4 35 0 -2.840311 0.257985 -0.000311 5 17 0 -3.596977 3.582581 1.914661 6 17 0 -3.596415 3.582095 -1.916347 7 17 0 0.483820 -0.498001 1.915738 8 17 0 0.484344 -0.498447 -1.915271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.687328 0.000000 3 Br 2.587784 2.587784 0.000000 4 Br 2.587780 2.587781 3.631815 0.000000 5 Cl 5.102348 2.180485 3.910578 3.910576 0.000000 6 Cl 5.102330 2.180485 3.910579 3.910575 3.831008 7 Cl 2.180485 5.102349 3.910579 3.910576 5.770967 8 Cl 2.180485 5.102328 3.910577 3.910574 6.926785 6 7 8 6 Cl 0.000000 7 Cl 6.926787 0.000000 8 Cl 5.770911 3.831008 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 1.843664 0.000002 -0.000001 2 13 0 -1.843664 0.000002 -0.000001 3 35 0 0.000000 -0.000013 1.815909 4 35 0 0.000000 -0.000007 -1.815906 5 17 0 -2.885482 -1.915495 -0.000004 6 17 0 -2.885457 1.915513 0.000001 7 17 0 2.885484 -1.915494 -0.000005 8 17 0 2.885455 1.915515 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4889057 0.2715275 0.2704747 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.7611219497 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.92D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 0.000000 0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. 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. SCF Done: E(RB3LYP) = -90.4623630218 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 3.7540 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.000000249 0.000000092 -0.000000112 2 13 0.000000120 0.000000213 -0.000000014 3 35 -0.000000162 -0.000000125 -0.000000030 4 35 -0.000000223 -0.000000197 -0.000000023 5 17 -0.000000003 0.000000010 0.000000032 6 17 0.000000026 -0.000000010 0.000000026 7 17 0.000000010 -0.000000004 0.000000061 8 17 -0.000000017 0.000000023 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000249 RMS 0.000000109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000066 Search for a local minimum. Step number 20 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.01D-10 DEPred=-6.39D-10 R= 1.59D-01 Trust test= 1.59D-01 RLast= 1.77D-04 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00271 0.03459 0.04873 0.06202 0.10679 Eigenvalues --- 0.16674 0.17088 0.17088 0.17098 0.18323 Eigenvalues --- 0.18641 0.18641 0.18643 0.20645 0.20916 Eigenvalues --- 1.23008 1.23902 1.32965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.83287 1.41952 -1.57087 0.40182 -0.08334 Iteration 1 RMS(Cart)= 0.00000848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R2 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R3 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 R4 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 R5 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R6 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R7 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 R8 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 A1 1.55563 0.00000 0.00000 0.00000 0.00000 1.55563 A2 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A3 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A4 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A5 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A6 2.14533 0.00000 0.00000 0.00000 0.00000 2.14533 A7 1.55563 0.00000 0.00000 0.00000 0.00000 1.55563 A8 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A9 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A10 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A11 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A12 2.14533 0.00000 0.00000 0.00000 0.00000 2.14533 A13 1.58596 0.00000 0.00000 0.00000 0.00000 1.58596 A14 1.58597 0.00000 0.00000 0.00000 0.00000 1.58597 D1 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D2 -1.93540 0.00000 0.00001 0.00000 0.00001 -1.93539 D3 1.93538 0.00000 0.00001 0.00000 0.00001 1.93538 D4 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D5 1.93540 0.00000 -0.00001 0.00000 -0.00001 1.93539 D6 -1.93538 0.00000 -0.00001 0.00000 -0.00001 -1.93538 D7 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D8 1.93540 0.00000 -0.00001 0.00000 -0.00001 1.93539 D9 -1.93538 0.00000 -0.00001 0.00000 -0.00001 -1.93538 D10 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D11 -1.93540 0.00000 0.00001 0.00000 0.00001 -1.93539 D12 1.93538 0.00000 0.00001 0.00000 0.00001 1.93538 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.419528D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.252605 0.238424 0.000046 2 13 0 -2.860008 2.845691 -0.000641 3 35 0 -0.272298 2.826134 -0.000269 4 35 0 -2.840311 0.257985 -0.000320 5 17 0 -3.596970 3.582575 1.914666 6 17 0 -3.596422 3.582102 -1.916342 7 17 0 0.483812 -0.497994 1.915743 8 17 0 0.484351 -0.498454 -1.915266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.687329 0.000000 3 Br 2.587784 2.587785 0.000000 4 Br 2.587781 2.587781 3.631815 0.000000 5 Cl 5.102342 2.180485 3.910578 3.910576 0.000000 6 Cl 5.102337 2.180485 3.910579 3.910575 3.831009 7 Cl 2.180485 5.102342 3.910578 3.910575 5.770947 8 Cl 2.180485 5.102336 3.910578 3.910575 6.926786 6 7 8 6 Cl 0.000000 7 Cl 6.926786 0.000000 8 Cl 5.770931 3.831009 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 1.843664 0.000001 -0.000001 2 13 0 -1.843665 0.000001 -0.000001 3 35 0 0.000000 -0.000004 1.815909 4 35 0 0.000000 -0.000001 -1.815906 5 17 0 -2.885473 -1.915502 -0.000002 6 17 0 -2.885466 1.915507 -0.000001 7 17 0 2.885473 -1.915502 -0.000003 8 17 0 2.885466 1.915507 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4889056 0.2715275 0.2704747 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.7611154646 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.92D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. 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. SCF Done: E(RB3LYP) = -90.4623630218 A.U. after 3 cycles NFock= 3 Conv=0.29D-08 -V/T= 3.7540 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.000000211 0.000000143 -0.000000021 2 13 0.000000174 0.000000178 -0.000000008 3 35 -0.000000194 -0.000000156 -0.000000010 4 35 -0.000000202 -0.000000177 -0.000000007 5 17 -0.000000001 0.000000001 0.000000007 6 17 0.000000014 0.000000001 0.000000011 7 17 0.000000006 0.000000002 0.000000011 8 17 -0.000000008 0.000000006 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000211 RMS 0.000000105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000062 Search for a local minimum. Step number 21 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 21 Trust test= 0.00D+00 RLast= 2.46D-05 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 0 0 1 ITU= 0 Eigenvalues --- 0.00175 0.02731 0.04949 0.06324 0.10958 Eigenvalues --- 0.16471 0.17088 0.17088 0.17097 0.18324 Eigenvalues --- 0.18641 0.18641 0.18643 0.20644 0.20916 Eigenvalues --- 1.23005 1.23768 1.32965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.22168464D-13. DidBck=F Rises=F RFO-DIIS coefs: 1.43194 -0.43502 -0.07307 0.08132 -0.00518 Iteration 1 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R2 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R3 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 R4 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 R5 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R6 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R7 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 R8 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 A1 1.55563 0.00000 0.00000 0.00000 0.00000 1.55563 A2 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A3 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A4 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A5 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A6 2.14533 0.00000 0.00000 0.00000 0.00000 2.14533 A7 1.55563 0.00000 0.00000 0.00000 0.00000 1.55563 A8 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A9 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A10 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A11 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A12 2.14533 0.00000 0.00000 0.00000 0.00000 2.14533 A13 1.58596 0.00000 0.00000 0.00000 0.00000 1.58596 A14 1.58597 0.00000 0.00000 0.00000 0.00000 1.58597 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.93539 0.00000 0.00000 0.00000 0.00000 -1.93539 D3 1.93538 0.00000 0.00000 0.00000 0.00000 1.93539 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.93539 0.00000 0.00000 0.00000 0.00000 1.93539 D6 -1.93538 0.00000 0.00000 0.00000 0.00000 -1.93539 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.93539 0.00000 0.00000 0.00000 0.00000 1.93539 D9 -1.93538 0.00000 0.00000 0.00000 0.00000 -1.93539 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.93539 0.00000 0.00000 0.00000 0.00000 -1.93539 D12 1.93538 0.00000 0.00000 0.00000 0.00000 1.93539 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-7.076144D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.5878 -DE/DX = 0.0 ! ! R2 R(1,4) 2.5878 -DE/DX = 0.0 ! ! R3 R(1,7) 2.1805 -DE/DX = 0.0 ! ! R4 R(1,8) 2.1805 -DE/DX = 0.0 ! ! R5 R(2,3) 2.5878 -DE/DX = 0.0 ! ! R6 R(2,4) 2.5878 -DE/DX = 0.0 ! ! R7 R(2,5) 2.1805 -DE/DX = 0.0 ! ! R8 R(2,6) 2.1805 -DE/DX = 0.0 ! ! A1 A(3,1,4) 89.1309 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.9012 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.9011 -DE/DX = 0.0 ! ! A4 A(4,1,7) 109.9012 -DE/DX = 0.0 ! ! A5 A(4,1,8) 109.9011 -DE/DX = 0.0 ! ! A6 A(7,1,8) 122.9182 -DE/DX = 0.0 ! ! A7 A(3,2,4) 89.1309 -DE/DX = 0.0 ! ! A8 A(3,2,5) 109.9011 -DE/DX = 0.0 ! ! A9 A(3,2,6) 109.9012 -DE/DX = 0.0 ! ! A10 A(4,2,5) 109.9012 -DE/DX = 0.0 ! ! A11 A(4,2,6) 109.9011 -DE/DX = 0.0 ! ! A12 A(5,2,6) 122.9182 -DE/DX = 0.0 ! ! A13 A(1,3,2) 90.8691 -DE/DX = 0.0 ! ! A14 A(1,4,2) 90.8692 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -0.0001 -DE/DX = 0.0 ! ! D2 D(7,1,3,2) -110.8897 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) 110.8894 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0001 -DE/DX = 0.0 ! ! D5 D(7,1,4,2) 110.8897 -DE/DX = 0.0 ! ! D6 D(8,1,4,2) -110.8894 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0001 -DE/DX = 0.0 ! ! D8 D(5,2,3,1) 110.8897 -DE/DX = 0.0 ! ! D9 D(6,2,3,1) -110.8894 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -0.0001 -DE/DX = 0.0 ! ! D11 D(5,2,4,1) -110.8897 -DE/DX = 0.0 ! ! D12 D(6,2,4,1) 110.8894 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.252605 0.238424 0.000046 2 13 0 -2.860008 2.845691 -0.000641 3 35 0 -0.272298 2.826134 -0.000269 4 35 0 -2.840311 0.257985 -0.000320 5 17 0 -3.596970 3.582575 1.914666 6 17 0 -3.596422 3.582102 -1.916342 7 17 0 0.483812 -0.497994 1.915743 8 17 0 0.484351 -0.498454 -1.915266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.687329 0.000000 3 Br 2.587784 2.587785 0.000000 4 Br 2.587781 2.587781 3.631815 0.000000 5 Cl 5.102342 2.180485 3.910578 3.910576 0.000000 6 Cl 5.102337 2.180485 3.910579 3.910575 3.831009 7 Cl 2.180485 5.102342 3.910578 3.910575 5.770947 8 Cl 2.180485 5.102336 3.910578 3.910575 6.926786 6 7 8 6 Cl 0.000000 7 Cl 6.926786 0.000000 8 Cl 5.770931 3.831009 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 1.843664 0.000001 -0.000001 2 13 0 -1.843665 0.000001 -0.000001 3 35 0 0.000000 -0.000004 1.815909 4 35 0 0.000000 -0.000001 -1.815906 5 17 0 -2.885473 -1.915502 -0.000002 6 17 0 -2.885466 1.915507 -0.000001 7 17 0 2.885473 -1.915502 -0.000003 8 17 0 2.885466 1.915507 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4889056 0.2715275 0.2704747 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.86294 -0.84951 -0.84024 -0.83934 -0.83924 Alpha occ. eigenvalues -- -0.83582 -0.50776 -0.49294 -0.43901 -0.43274 Alpha occ. eigenvalues -- -0.42541 -0.41378 -0.41376 -0.38889 -0.37641 Alpha occ. eigenvalues -- -0.37580 -0.36425 -0.36327 -0.36143 -0.35756 Alpha occ. eigenvalues -- -0.35621 -0.35294 -0.35067 -0.34867 Alpha virt. eigenvalues -- -0.12497 -0.11598 -0.07112 -0.01794 -0.01425 Alpha virt. eigenvalues -- -0.01059 0.00855 0.01972 0.13818 0.15257 Alpha virt. eigenvalues -- 0.15817 0.17583 0.18779 0.20137 0.43033 Alpha virt. eigenvalues -- 0.44060 0.51495 0.54412 0.55535 0.58419 Alpha virt. eigenvalues -- 0.64505 0.67790 0.68541 0.69195 0.69358 Alpha virt. eigenvalues -- 0.70615 0.71526 0.72658 0.74092 0.76351 Alpha virt. eigenvalues -- 0.77459 0.79484 3.52606 6.13353 7.15978 Alpha virt. eigenvalues -- 7.25699 8.00268 9.00184 18.16772 19.44349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 1.305458 -0.077367 0.146058 0.146057 -0.002782 -0.002782 2 Al -0.077367 1.305458 0.146057 0.146057 0.308277 0.308277 3 Br 0.146058 0.146057 7.070389 -0.051252 -0.015794 -0.015794 4 Br 0.146057 0.146057 -0.051252 7.070389 -0.015794 -0.015794 5 Cl -0.002782 0.308277 -0.015794 -0.015794 7.048344 -0.011892 6 Cl -0.002782 0.308277 -0.015794 -0.015794 -0.011892 7.048345 7 Cl 0.308277 -0.002782 -0.015794 -0.015794 0.000003 0.000000 8 Cl 0.308277 -0.002782 -0.015794 -0.015794 0.000000 0.000003 7 8 1 Al 0.308277 0.308277 2 Al -0.002782 -0.002782 3 Br -0.015794 -0.015794 4 Br -0.015794 -0.015794 5 Cl 0.000003 0.000000 6 Cl 0.000000 0.000003 7 Cl 7.048344 -0.011892 8 Cl -0.011892 7.048345 Mulliken charges: 1 1 Al 0.868804 2 Al 0.868804 3 Br -0.248077 4 Br -0.248077 5 Cl -0.310363 6 Cl -0.310363 7 Cl -0.310363 8 Cl -0.310364 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.868804 2 Al 0.868804 3 Br -0.248077 4 Br -0.248077 5 Cl -0.310363 6 Cl -0.310363 7 Cl -0.310363 8 Cl -0.310364 Electronic spatial extent (au): = 1689.4568 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -117.8474 YY= -118.6071 ZZ= -103.0055 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6941 YY= -5.4538 ZZ= 10.1478 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0003 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3240.7610 YYYY= -1259.6930 ZZZZ= -765.1149 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= 0.0000 ZZZY= -0.0001 XXYY= -833.6518 XXZZ= -604.7255 YYZZ= -332.7580 XXYZ= -0.0002 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.377611154646D+02 E-N=-4.542916732408D+02 KE= 3.284717498348D+01 1|1| IMPERIAL COLLEGE-CHWS-107|FOpt|RB3LYP|LANL2DZ|Al2Br2Cl4|KWL11|05- Mar-2014|0||# opt=vtight, b3lyp/lanl2dz geom=connectivity int=ultrafin e||Isomer 1 Optimisation||0,1|Al,-0.2526045311,0.2384244144,0.00004618 91|Al,-2.8600084731,2.8456911089,-0.000641486|Br,-0.2722978382,2.82613 36612,-0.0002685689|Br,-2.8403112638,0.2579850985,-0.0003201189|Cl,-3. 5969695442,3.5825750073,1.9146664937|Cl,-3.5964217646,3.5821021073,-1. 9163421275|Cl,0.4838124764,-0.4979936783,1.915742529|Cl,0.4843513412,- 0.498454182,-1.9152660404||Version=EM64W-G09RevD.01|State=1-A|HF=-90.4 62363|RMSD=2.897e-009|RMSF=1.047e-007|Dipole=-0.0000039,-0.0000024,0.0 000033|Quadrupole=2.0270813,2.0276655,-4.0547468,5.517293,0.0001922,0. 0000395|PG=C01 [X(Al2Br2Cl4)]||@ ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 3 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 05 15:39:59 2014.