Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10804. 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 17-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mz5717\Desktop\Summer_Inorganic\Project\mz5717_isomer_ a_2.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 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=1,6=6,7=101,11=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; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=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; 1/14=-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 A trial 2 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.69341 -0.0002 0.00104 Al 1.69443 -0.00023 -0.0004 Br 0.00064 -0.01194 -1.75481 Br -0.00017 0.01477 1.75403 Cl -2.74205 1.81829 -0.01309 Cl -2.73878 -1.82058 0.01276 Cl 2.74189 1.81862 -0.01286 Cl 2.7372 -1.82183 0.01429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4399 estimate D2E/DX2 ! ! R2 R(1,4) 2.4373 estimate D2E/DX2 ! ! R3 R(1,5) 2.0992 estimate D2E/DX2 ! ! R4 R(1,6) 2.0992 estimate D2E/DX2 ! ! R5 R(2,3) 2.4387 estimate D2E/DX2 ! ! R6 R(2,4) 2.4392 estimate D2E/DX2 ! ! R7 R(2,7) 2.0989 estimate D2E/DX2 ! ! R8 R(2,8) 2.099 estimate D2E/DX2 ! ! A1 A(3,1,4) 92.0213 estimate D2E/DX2 ! ! A2 A(3,1,5) 110.2528 estimate D2E/DX2 ! ! A3 A(3,1,6) 110.2188 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.2773 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.3204 estimate D2E/DX2 ! ! A6 A(5,1,6) 120.164 estimate D2E/DX2 ! ! A7 A(3,2,4) 92.0025 estimate D2E/DX2 ! ! A8 A(3,2,7) 110.2736 estimate D2E/DX2 ! ! A9 A(3,2,8) 110.238 estimate D2E/DX2 ! ! A10 A(4,2,7) 110.2206 estimate D2E/DX2 ! ! A11 A(4,2,8) 110.2083 estimate D2E/DX2 ! ! A12 A(7,2,8) 120.2755 estimate D2E/DX2 ! ! A13 A(1,3,2) 87.9653 estimate D2E/DX2 ! ! A14 A(1,4,2) 88.0108 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.0769 estimate D2E/DX2 ! ! D2 D(5,1,3,2) 112.5751 estimate D2E/DX2 ! ! D3 D(6,1,3,2) -112.4615 estimate D2E/DX2 ! ! D4 D(3,1,4,2) -0.0769 estimate D2E/DX2 ! ! D5 D(5,1,4,2) -112.5532 estimate D2E/DX2 ! ! D6 D(6,1,4,2) 112.3709 estimate D2E/DX2 ! ! D7 D(4,2,3,1) -0.0768 estimate D2E/DX2 ! ! D8 D(7,2,3,1) -112.5098 estimate D2E/DX2 ! ! D9 D(8,2,3,1) 112.3361 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.0769 estimate D2E/DX2 ! ! D11 D(7,2,4,1) 112.5572 estimate D2E/DX2 ! ! D12 D(8,2,4,1) -112.3626 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.693409 -0.000199 0.001041 2 13 0 1.694434 -0.000232 -0.000400 3 35 0 0.000639 -0.011936 -1.754810 4 35 0 -0.000170 0.014765 1.754032 5 17 0 -2.742051 1.818292 -0.013086 6 17 0 -2.738782 -1.820578 0.012764 7 17 0 2.741887 1.818619 -0.012856 8 17 0 2.737196 -1.821829 0.014289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.387843 0.000000 3 Br 2.439867 2.438654 0.000000 4 Br 2.437265 2.439250 3.508944 0.000000 5 Cl 2.099228 4.794746 3.729033 3.727375 0.000000 6 Cl 2.099219 4.792415 3.728261 3.728337 3.638963 7 Cl 4.793761 2.098936 3.728240 3.727554 5.483938 8 Cl 4.790488 2.098996 3.727488 3.727326 6.578250 6 7 8 6 Cl 0.000000 7 Cl 6.578917 0.000000 8 Cl 5.475978 3.640552 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 -1.693409 0.000199 -0.001041 2 13 0 1.694434 0.000232 0.000400 3 35 0 0.000639 0.011936 1.754810 4 35 0 -0.000170 -0.014765 -1.754032 5 17 0 -2.742051 -1.818292 0.013086 6 17 0 -2.738782 1.820578 -0.012764 7 17 0 2.741887 -1.818619 0.012856 8 17 0 2.737196 1.821829 -0.014289 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5324767 0.3029462 0.2988989 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1788.5275945162 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. NBasis= 174 RedAO= T EigKep= 6.61D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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=118699583. 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) = -7469.54269066 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0053 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.98129-482.98103-101.55079-101.55075-101.55065 Alpha occ. eigenvalues -- -101.55064 -61.94422 -61.94217 -56.45965 -56.45936 Alpha occ. eigenvalues -- -56.45914 -56.45894 -56.45785 -56.45751 -56.16830 Alpha occ. eigenvalues -- -56.16824 -9.46934 -9.46930 -9.46920 -9.46919 Alpha occ. eigenvalues -- -8.65235 -8.65171 -7.22972 -7.22968 -7.22958 Alpha occ. eigenvalues -- -7.22957 -7.22512 -7.22508 -7.22499 -7.22496 Alpha occ. eigenvalues -- -7.22488 -7.22484 -7.22474 -7.22472 -6.59874 Alpha occ. eigenvalues -- -6.59857 -6.59792 -6.59777 -6.59296 -6.59280 Alpha occ. eigenvalues -- -4.24557 -4.24550 -2.80025 -2.80018 -2.79919 Alpha occ. eigenvalues -- -2.79912 -2.79750 -2.79743 -2.71671 -2.71657 Alpha occ. eigenvalues -- -2.71655 -2.71641 -2.71255 -2.71238 -2.71192 Alpha occ. eigenvalues -- -2.71176 -2.71084 -2.71068 -0.85400 -0.83629 Alpha occ. eigenvalues -- -0.82771 -0.82707 -0.82562 -0.82541 -0.49124 Alpha occ. eigenvalues -- -0.48628 -0.43079 -0.42405 -0.41477 -0.39959 Alpha occ. eigenvalues -- -0.39947 -0.38325 -0.36986 -0.36692 -0.35371 Alpha occ. eigenvalues -- -0.35322 -0.34992 -0.34437 -0.34259 -0.33646 Alpha occ. eigenvalues -- -0.33412 -0.33027 Alpha virt. eigenvalues -- -0.05555 -0.05403 -0.02853 0.01767 0.01976 Alpha virt. eigenvalues -- 0.02743 0.03744 0.04021 0.07822 0.09751 Alpha virt. eigenvalues -- 0.14028 0.14220 0.15206 0.15274 0.18610 Alpha virt. eigenvalues -- 0.20578 0.21982 0.25583 0.30726 0.31106 Alpha virt. eigenvalues -- 0.31433 0.32217 0.32758 0.34103 0.34636 Alpha virt. eigenvalues -- 0.35133 0.39409 0.39502 0.41319 0.41659 Alpha virt. eigenvalues -- 0.42995 0.43523 0.45946 0.47585 0.47903 Alpha virt. eigenvalues -- 0.48051 0.49032 0.50099 0.51715 0.53126 Alpha virt. eigenvalues -- 0.55520 0.55572 0.58549 0.58929 0.59154 Alpha virt. eigenvalues -- 0.59568 0.59936 0.61947 0.62825 0.64300 Alpha virt. eigenvalues -- 0.64756 0.65136 0.66687 0.70305 0.72123 Alpha virt. eigenvalues -- 0.72836 0.85078 0.85436 0.85520 0.85576 Alpha virt. eigenvalues -- 0.85591 0.85646 0.85811 0.85875 0.89277 Alpha virt. eigenvalues -- 0.89303 0.93298 0.93356 0.93795 0.93955 Alpha virt. eigenvalues -- 0.93980 0.97245 0.97330 0.98500 1.00833 Alpha virt. eigenvalues -- 1.05694 1.21730 1.22588 1.28082 1.28182 Alpha virt. eigenvalues -- 1.60234 1.70877 2.03356 2.06487 4.24640 Alpha virt. eigenvalues -- 4.26469 4.27891 4.28394 8.67055 8.79177 Alpha virt. eigenvalues -- 75.54535 77.78930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.213576 -0.004523 0.222668 0.223541 0.411485 0.411480 2 Al -0.004523 11.213584 0.223282 0.222760 -0.002969 -0.002969 3 Br 0.222668 0.223282 34.801023 -0.043904 -0.018149 -0.018182 4 Br 0.223541 0.222760 -0.043904 34.799991 -0.018213 -0.018174 5 Cl 0.411485 -0.002969 -0.018149 -0.018213 16.845064 -0.018214 6 Cl 0.411480 -0.002969 -0.018182 -0.018174 -0.018214 16.845048 7 Cl -0.002967 0.411559 -0.018189 -0.018200 0.000011 -0.000002 8 Cl -0.002964 0.411536 -0.018226 -0.018216 -0.000002 0.000011 7 8 1 Al -0.002967 -0.002964 2 Al 0.411559 0.411536 3 Br -0.018189 -0.018226 4 Br -0.018200 -0.018216 5 Cl 0.000011 -0.000002 6 Cl -0.000002 0.000011 7 Cl 16.844621 -0.018111 8 Cl -0.018111 16.844779 Mulliken charges: 1 1 Al 0.527705 2 Al 0.527740 3 Br -0.130323 4 Br -0.129583 5 Cl -0.199013 6 Cl -0.198998 7 Cl -0.198723 8 Cl -0.198805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.527705 2 Al 0.527740 3 Br -0.130323 4 Br -0.129583 5 Cl -0.199013 6 Cl -0.198998 7 Cl -0.198723 8 Cl -0.198805 Electronic spatial extent (au): = 3923.1811 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0114 Y= -0.0051 Z= -0.0047 Tot= 0.0133 Quadrupole moment (field-independent basis, Debye-Ang): XX= -124.0048 YY= -120.6155 ZZ= -105.0742 XY= -0.0030 XZ= 0.0104 YZ= 0.1147 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4400 YY= -4.0506 ZZ= 11.4906 XY= -0.0030 XZ= 0.0104 YZ= 0.1147 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1240 YYY= -0.0985 ZZZ= -0.0004 XYY= 0.0222 XXY= -0.0111 XXZ= 0.0084 XZZ= 0.0131 YZZ= -0.0349 YYZ= 0.0070 XYZ= 0.0046 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2978.8814 YYYY= -1150.5913 ZZZZ= -754.2211 XXXY= -0.0175 XXXZ= 0.0920 YYYX= -0.0205 YYYZ= 1.1024 ZZZX= 0.0287 ZZZY= 1.5859 XXYY= -708.7038 XXZZ= -590.3003 YYZZ= -328.1839 XXYZ= 0.8315 YYXZ= -0.0076 ZZXY= -0.0018 N-N= 1.788527594516D+03 E-N=-2.137130575848D+04 KE= 7.430054147017D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000117558 0.000002629 -0.000196798 2 13 -0.000068064 -0.000026328 -0.000030738 3 35 -0.000050615 0.000016502 0.000117274 4 35 0.000084631 -0.000006168 0.000097000 5 17 0.000051624 -0.000003076 -0.000001956 6 17 0.000052903 0.000003406 0.000016597 7 17 0.000019807 0.000027654 -0.000003283 8 17 0.000027273 -0.000014620 0.000001905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196798 RMS 0.000064523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123108 RMS 0.000039096 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.08016 0.08042 0.09397 0.09461 Eigenvalues --- 0.09679 0.14016 0.14019 0.14025 0.14026 Eigenvalues --- 0.15868 0.16309 0.17295 0.25000 0.25322 Eigenvalues --- 0.25323 0.25340 0.25344 RFO step: Lambda=-4.79213765D-07 EMin= 2.30003895D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00069714 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.61068 -0.00011 0.00000 -0.00126 -0.00126 4.60942 R2 4.60576 0.00012 0.00000 0.00143 0.00143 4.60719 R3 3.96697 -0.00003 0.00000 -0.00011 -0.00011 3.96685 R4 3.96695 -0.00003 0.00000 -0.00012 -0.00012 3.96683 R5 4.60839 -0.00003 0.00000 -0.00030 -0.00030 4.60809 R6 4.60951 0.00000 0.00000 -0.00013 -0.00013 4.60939 R7 3.96641 0.00003 0.00000 0.00013 0.00013 3.96655 R8 3.96653 0.00003 0.00000 0.00010 0.00010 3.96663 A1 1.60607 -0.00001 0.00000 -0.00011 -0.00011 1.60597 A2 1.92427 -0.00003 0.00000 -0.00015 -0.00015 1.92413 A3 1.92368 0.00000 0.00000 0.00001 0.00001 1.92369 A4 1.92470 -0.00002 0.00000 -0.00011 -0.00011 1.92459 A5 1.92545 -0.00005 0.00000 -0.00032 -0.00032 1.92513 A6 2.09726 0.00008 0.00000 0.00051 0.00051 2.09777 A7 1.60575 0.00000 0.00000 0.00003 0.00003 1.60577 A8 1.92464 -0.00001 0.00000 -0.00007 -0.00007 1.92457 A9 1.92402 0.00002 0.00000 0.00012 0.00012 1.92414 A10 1.92371 0.00000 0.00000 -0.00001 -0.00001 1.92370 A11 1.92350 0.00001 0.00000 0.00009 0.00009 1.92359 A12 2.09920 -0.00002 0.00000 -0.00012 -0.00012 2.09909 A13 1.53528 0.00003 0.00000 0.00034 0.00034 1.53562 A14 1.53608 -0.00002 0.00000 -0.00026 -0.00026 1.53582 D1 0.00134 0.00000 0.00000 -0.00049 -0.00049 0.00086 D2 1.96481 -0.00003 0.00000 -0.00068 -0.00068 1.96413 D3 -1.96282 0.00006 0.00000 -0.00010 -0.00010 -1.96292 D4 -0.00134 0.00000 0.00000 0.00049 0.00049 -0.00086 D5 -1.96442 0.00004 0.00000 0.00071 0.00071 -1.96371 D6 1.96124 -0.00002 0.00000 0.00039 0.00039 1.96164 D7 -0.00134 0.00000 0.00000 0.00048 0.00049 -0.00086 D8 -1.96367 0.00000 0.00000 0.00050 0.00050 -1.96317 D9 1.96063 0.00001 0.00000 0.00062 0.00062 1.96125 D10 0.00134 0.00000 0.00000 -0.00049 -0.00049 0.00086 D11 1.96449 0.00000 0.00000 -0.00055 -0.00055 1.96394 D12 -1.96110 -0.00002 0.00000 -0.00065 -0.00065 -1.96174 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.001809 0.001800 NO RMS Displacement 0.000697 0.001200 YES Predicted change in Energy=-2.396046D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.693606 -0.000206 0.000759 2 13 0 1.694260 -0.000351 -0.000316 3 35 0 0.000278 -0.012482 -1.754321 4 35 0 0.000048 0.014011 1.754405 5 17 0 -2.741094 1.818882 -0.013436 6 17 0 -2.739151 -1.820414 0.012709 7 17 0 2.741071 1.818951 -0.012940 8 17 0 2.737938 -1.821488 0.014113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.387867 0.000000 3 Br 2.439201 2.438495 0.000000 4 Br 2.438020 2.439182 3.508826 0.000000 5 Cl 2.099169 4.793970 3.728229 3.727825 0.000000 6 Cl 2.099158 4.792488 3.727665 3.728516 3.639390 7 Cl 4.793316 2.099007 3.728069 3.727536 5.482165 8 Cl 4.791225 2.099051 3.727552 3.727428 6.578210 6 7 8 6 Cl 0.000000 7 Cl 6.578637 0.000000 8 Cl 5.477090 3.640541 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 -1.693600 0.000130 -0.000890 2 13 0 1.694267 0.000147 0.000647 3 35 0 0.000046 0.008906 1.754441 4 35 0 0.000293 -0.010714 -1.754330 5 17 0 -2.741156 -1.818943 0.009599 6 17 0 -2.739076 1.820397 -0.009417 7 17 0 2.741009 -1.819214 0.009849 8 17 0 2.738014 1.821271 -0.010073 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5324653 0.3029592 0.2989268 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1788.5587174177 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. NBasis= 174 RedAO= T EigKep= 6.61D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mz5717\Desktop\Summer_Inorganic\Project\mz5717_isomer_a_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000987 0.000081 0.000019 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=118699583. 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) = -7469.54269099 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0053 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 -0.000075534 0.000003351 -0.000087135 2 13 -0.000034223 -0.000018089 0.000020599 3 35 -0.000014042 0.000011300 0.000023882 4 35 0.000031620 -0.000005384 0.000030020 5 17 0.000032129 0.000001461 0.000005762 6 17 0.000032356 -0.000002391 0.000019254 7 17 0.000011859 0.000012560 -0.000008173 8 17 0.000015836 -0.000002808 -0.000004210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087135 RMS 0.000029714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055180 RMS 0.000020615 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.30D-07 DEPred=-2.40D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 2.80D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00224 0.05294 0.08058 0.08770 0.09572 Eigenvalues --- 0.09751 0.13809 0.14018 0.14020 0.14777 Eigenvalues --- 0.15329 0.16282 0.16672 0.24884 0.25181 Eigenvalues --- 0.25323 0.25335 0.25346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.37037867D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.70584 -0.70584 Iteration 1 RMS(Cart)= 0.00082935 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60942 -0.00003 -0.00089 0.00013 -0.00076 4.60866 R2 4.60719 0.00004 0.00101 0.00015 0.00115 4.60834 R3 3.96685 -0.00001 -0.00008 -0.00004 -0.00012 3.96674 R4 3.96683 -0.00001 -0.00008 -0.00003 -0.00011 3.96672 R5 4.60809 0.00000 -0.00021 0.00020 -0.00001 4.60808 R6 4.60939 -0.00001 -0.00009 -0.00018 -0.00027 4.60911 R7 3.96655 0.00002 0.00009 0.00004 0.00014 3.96668 R8 3.96663 0.00001 0.00007 0.00001 0.00009 3.96672 A1 1.60597 0.00000 -0.00008 -0.00003 -0.00010 1.60586 A2 1.92413 -0.00001 -0.00010 0.00003 -0.00007 1.92405 A3 1.92369 0.00001 0.00001 0.00015 0.00016 1.92385 A4 1.92459 -0.00003 -0.00008 -0.00020 -0.00028 1.92431 A5 1.92513 -0.00004 -0.00023 -0.00034 -0.00057 1.92457 A6 2.09777 0.00006 0.00036 0.00030 0.00065 2.09842 A7 1.60577 0.00000 0.00002 0.00003 0.00005 1.60582 A8 1.92457 -0.00001 -0.00005 -0.00014 -0.00019 1.92438 A9 1.92414 0.00000 0.00009 -0.00002 0.00007 1.92421 A10 1.92370 0.00001 -0.00001 0.00011 0.00010 1.92380 A11 1.92359 0.00002 0.00006 0.00015 0.00022 1.92381 A12 2.09909 -0.00002 -0.00008 -0.00010 -0.00018 2.09891 A13 1.53562 0.00001 0.00024 -0.00004 0.00020 1.53582 A14 1.53582 -0.00001 -0.00018 0.00004 -0.00015 1.53567 D1 0.00086 0.00000 -0.00034 -0.00027 -0.00061 0.00024 D2 1.96413 -0.00003 -0.00048 -0.00049 -0.00097 1.96316 D3 -1.96292 0.00005 -0.00007 0.00008 0.00002 -1.96290 D4 -0.00086 0.00000 0.00034 0.00027 0.00061 -0.00024 D5 -1.96371 0.00001 0.00050 0.00028 0.00079 -1.96293 D6 1.96164 0.00000 0.00028 0.00035 0.00063 1.96227 D7 -0.00086 0.00000 0.00034 0.00027 0.00061 -0.00024 D8 -1.96317 -0.00001 0.00035 0.00016 0.00052 -1.96265 D9 1.96125 0.00002 0.00044 0.00045 0.00088 1.96213 D10 0.00086 0.00000 -0.00034 -0.00027 -0.00061 0.00024 D11 1.96394 -0.00001 -0.00039 -0.00038 -0.00078 1.96316 D12 -1.96174 -0.00001 -0.00046 -0.00029 -0.00075 -1.96249 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002249 0.001800 NO RMS Displacement 0.000829 0.001200 YES Predicted change in Energy=-1.110947D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.693877 -0.000212 0.000323 2 13 0 1.694056 -0.000501 -0.000108 3 35 0 0.000088 -0.013156 -1.754114 4 35 0 0.000020 0.013041 1.754591 5 17 0 -2.739904 1.819645 -0.013609 6 17 0 -2.739633 -1.820226 0.012946 7 17 0 2.740084 1.819332 -0.012994 8 17 0 2.738910 -1.821020 0.013939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.387933 0.000000 3 Br 2.438798 2.438489 0.000000 4 Br 2.438631 2.439038 3.508803 0.000000 5 Cl 2.099106 4.793027 3.727744 3.727939 0.000000 6 Cl 2.099098 4.792616 3.727476 3.728256 3.639967 7 Cl 4.792800 2.099079 3.727880 3.727599 5.479988 8 Cl 4.792195 2.099097 3.727671 3.727622 6.578191 6 7 8 6 Cl 0.000000 7 Cl 6.578324 0.000000 8 Cl 5.478544 3.640452 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 -1.693858 0.000040 -0.000455 2 13 0 1.694075 0.000041 0.000536 3 35 0 -0.000182 0.004540 1.754304 4 35 0 0.000328 -0.005057 -1.754486 5 17 0 -2.740039 -1.819775 0.004695 6 17 0 -2.739460 1.820180 -0.004640 7 17 0 2.739949 -1.819921 0.004985 8 17 0 2.739083 1.820518 -0.004726 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5324341 0.3029719 0.2989515 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1788.5725788577 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. NBasis= 174 RedAO= T EigKep= 6.61D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mz5717\Desktop\Summer_Inorganic\Project\mz5717_isomer_a_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001397 0.000020 0.000024 Ang= -0.16 deg. Keep R1 ints in memory in canonical form, NReq=118699583. 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) = -7469.54269112 A.U. after 6 cycles NFock= 6 Conv=0.65D-08 -V/T= 2.0053 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 -0.000019550 0.000002499 -0.000004581 2 13 -0.000005960 -0.000006430 0.000042883 3 35 0.000001331 0.000004682 -0.000024714 4 35 -0.000000402 -0.000003480 -0.000015487 5 17 0.000009629 0.000003203 0.000004949 6 17 0.000009250 -0.000004558 0.000011251 7 17 0.000002602 -0.000001316 -0.000008251 8 17 0.000003100 0.000005402 -0.000006051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042883 RMS 0.000012457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022782 RMS 0.000010369 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.26D-07 DEPred=-1.11D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.96D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00220 0.04302 0.08058 0.08928 0.09617 Eigenvalues --- 0.09988 0.13657 0.14019 0.14039 0.14791 Eigenvalues --- 0.16209 0.16285 0.16616 0.24830 0.25294 Eigenvalues --- 0.25323 0.25339 0.25475 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.09868673D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.17985 -1.98678 0.80693 Iteration 1 RMS(Cart)= 0.00045719 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60866 0.00001 0.00012 -0.00011 0.00001 4.60867 R2 4.60834 -0.00001 0.00021 -0.00002 0.00019 4.60854 R3 3.96674 0.00000 -0.00005 0.00000 -0.00005 3.96669 R4 3.96672 0.00000 -0.00004 0.00001 -0.00003 3.96669 R5 4.60808 0.00002 0.00023 0.00010 0.00033 4.60840 R6 4.60911 -0.00001 -0.00022 -0.00017 -0.00039 4.60872 R7 3.96668 0.00000 0.00005 -0.00002 0.00003 3.96672 R8 3.96672 0.00000 0.00002 -0.00002 0.00000 3.96672 A1 1.60586 0.00000 -0.00003 0.00002 -0.00002 1.60585 A2 1.92405 0.00000 0.00003 -0.00003 0.00001 1.92406 A3 1.92385 0.00001 0.00017 -0.00001 0.00017 1.92402 A4 1.92431 -0.00001 -0.00023 0.00002 -0.00022 1.92410 A5 1.92457 -0.00002 -0.00041 -0.00001 -0.00042 1.92415 A6 2.09842 0.00002 0.00036 0.00001 0.00037 2.09879 A7 1.60582 0.00000 0.00004 0.00000 0.00004 1.60586 A8 1.92438 -0.00001 -0.00016 -0.00004 -0.00021 1.92417 A9 1.92421 -0.00001 -0.00002 -0.00003 -0.00005 1.92416 A10 1.92380 0.00001 0.00013 0.00005 0.00018 1.92398 A11 1.92381 0.00001 0.00018 0.00004 0.00022 1.92403 A12 2.09891 -0.00001 -0.00012 -0.00001 -0.00014 2.09877 A13 1.53582 -0.00001 -0.00004 -0.00003 -0.00007 1.53576 A14 1.53567 0.00000 0.00004 0.00001 0.00005 1.53572 D1 0.00024 0.00000 -0.00033 0.00002 -0.00031 -0.00007 D2 1.96316 -0.00001 -0.00059 0.00004 -0.00056 1.96261 D3 -1.96290 0.00002 0.00010 0.00002 0.00012 -1.96279 D4 -0.00024 0.00000 0.00033 -0.00002 0.00031 0.00007 D5 -1.96293 0.00000 0.00035 0.00000 0.00036 -1.96257 D6 1.96227 0.00001 0.00042 -0.00002 0.00041 1.96267 D7 -0.00024 0.00000 0.00033 -0.00002 0.00031 0.00007 D8 -1.96265 -0.00001 0.00021 -0.00006 0.00014 -1.96250 D9 1.96213 0.00001 0.00054 0.00002 0.00056 1.96269 D10 0.00024 0.00000 -0.00033 0.00002 -0.00031 -0.00007 D11 1.96316 -0.00001 -0.00047 -0.00002 -0.00049 1.96268 D12 -1.96249 0.00000 -0.00036 0.00004 -0.00032 -1.96281 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001213 0.001800 YES RMS Displacement 0.000457 0.001200 YES Predicted change in Energy=-8.935259D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4388 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4386 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0991 -DE/DX = 0.0 ! ! R4 R(1,6) 2.0991 -DE/DX = 0.0 ! ! R5 R(2,3) 2.4385 -DE/DX = 0.0 ! ! R6 R(2,4) 2.439 -DE/DX = 0.0 ! ! R7 R(2,7) 2.0991 -DE/DX = 0.0 ! ! R8 R(2,8) 2.0991 -DE/DX = 0.0 ! ! A1 A(3,1,4) 92.0093 -DE/DX = 0.0 ! ! A2 A(3,1,5) 110.2401 -DE/DX = 0.0 ! ! A3 A(3,1,6) 110.2285 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.2551 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.2695 -DE/DX = 0.0 ! ! A6 A(5,1,6) 120.2306 -DE/DX = 0.0 ! ! A7 A(3,2,4) 92.0069 -DE/DX = 0.0 ! ! A8 A(3,2,7) 110.2588 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.2489 -DE/DX = 0.0 ! ! A10 A(4,2,7) 110.2255 -DE/DX = 0.0 ! ! A11 A(4,2,8) 110.226 -DE/DX = 0.0 ! ! A12 A(7,2,8) 120.2584 -DE/DX = 0.0 ! ! A13 A(1,3,2) 87.9962 -DE/DX = 0.0 ! ! A14 A(1,4,2) 87.9876 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.014 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 112.4808 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) -112.4661 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) -0.014 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) -112.4674 -DE/DX = 0.0 ! ! D6 D(6,1,4,2) 112.4295 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -0.014 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) -112.4514 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) 112.4219 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.014 -DE/DX = 0.0 ! ! D11 D(7,2,4,1) 112.481 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) -112.4424 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.693877 -0.000212 0.000323 2 13 0 1.694056 -0.000501 -0.000108 3 35 0 0.000088 -0.013156 -1.754114 4 35 0 0.000020 0.013041 1.754591 5 17 0 -2.739904 1.819645 -0.013609 6 17 0 -2.739633 -1.820226 0.012946 7 17 0 2.740084 1.819332 -0.012994 8 17 0 2.738910 -1.821020 0.013939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.387933 0.000000 3 Br 2.438798 2.438489 0.000000 4 Br 2.438631 2.439038 3.508803 0.000000 5 Cl 2.099106 4.793027 3.727744 3.727939 0.000000 6 Cl 2.099098 4.792616 3.727476 3.728256 3.639967 7 Cl 4.792800 2.099079 3.727880 3.727599 5.479988 8 Cl 4.792195 2.099097 3.727671 3.727622 6.578191 6 7 8 6 Cl 0.000000 7 Cl 6.578324 0.000000 8 Cl 5.478544 3.640452 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 -1.693858 0.000040 -0.000455 2 13 0 1.694075 0.000041 0.000536 3 35 0 -0.000182 0.004540 1.754304 4 35 0 0.000328 -0.005057 -1.754486 5 17 0 -2.740039 -1.819775 0.004695 6 17 0 -2.739460 1.820180 -0.004640 7 17 0 2.739949 -1.819921 0.004985 8 17 0 2.739083 1.820518 -0.004726 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5324341 0.3029719 0.2989515 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.98125-482.98103-101.55073-101.55072-101.55070 Alpha occ. eigenvalues -- -101.55070 -61.94419 -61.94215 -56.45961 -56.45936 Alpha occ. eigenvalues -- -56.45909 -56.45895 -56.45781 -56.45750 -56.16827 Alpha occ. eigenvalues -- -56.16826 -9.46928 -9.46927 -9.46925 -9.46925 Alpha occ. eigenvalues -- -8.65232 -8.65170 -7.22966 -7.22965 -7.22964 Alpha occ. eigenvalues -- -7.22963 -7.22507 -7.22504 -7.22504 -7.22502 Alpha occ. eigenvalues -- -7.22482 -7.22480 -7.22480 -7.22478 -6.59865 Alpha occ. eigenvalues -- -6.59862 -6.59784 -6.59781 -6.59287 -6.59284 Alpha occ. eigenvalues -- -4.24554 -4.24552 -2.80022 -2.80020 -2.79916 Alpha occ. eigenvalues -- -2.79914 -2.79746 -2.79745 -2.71662 -2.71660 Alpha occ. eigenvalues -- -2.71648 -2.71646 -2.71246 -2.71243 -2.71183 Alpha occ. eigenvalues -- -2.71180 -2.71075 -2.71073 -0.85399 -0.83629 Alpha occ. eigenvalues -- -0.82770 -0.82706 -0.82559 -0.82546 -0.49124 Alpha occ. eigenvalues -- -0.48626 -0.43078 -0.42404 -0.41478 -0.39960 Alpha occ. eigenvalues -- -0.39946 -0.38323 -0.36985 -0.36692 -0.35370 Alpha occ. eigenvalues -- -0.35321 -0.34992 -0.34437 -0.34258 -0.33648 Alpha occ. eigenvalues -- -0.33411 -0.33028 Alpha virt. eigenvalues -- -0.05555 -0.05401 -0.02853 0.01769 0.01971 Alpha virt. eigenvalues -- 0.02748 0.03743 0.04025 0.07823 0.09751 Alpha virt. eigenvalues -- 0.14026 0.14221 0.15206 0.15275 0.18610 Alpha virt. eigenvalues -- 0.20577 0.21979 0.25583 0.30728 0.31105 Alpha virt. eigenvalues -- 0.31432 0.32218 0.32759 0.34103 0.34638 Alpha virt. eigenvalues -- 0.35134 0.39411 0.39502 0.41320 0.41661 Alpha virt. eigenvalues -- 0.42995 0.43525 0.45945 0.47581 0.47902 Alpha virt. eigenvalues -- 0.48049 0.49033 0.50100 0.51716 0.53127 Alpha virt. eigenvalues -- 0.55521 0.55578 0.58551 0.58927 0.59163 Alpha virt. eigenvalues -- 0.59571 0.59936 0.61952 0.62819 0.64299 Alpha virt. eigenvalues -- 0.64747 0.65139 0.66688 0.70310 0.72121 Alpha virt. eigenvalues -- 0.72840 0.85076 0.85436 0.85520 0.85576 Alpha virt. eigenvalues -- 0.85591 0.85645 0.85811 0.85875 0.89277 Alpha virt. eigenvalues -- 0.89304 0.93301 0.93351 0.93793 0.93949 Alpha virt. eigenvalues -- 0.93985 0.97247 0.97333 0.98502 1.00832 Alpha virt. eigenvalues -- 1.05690 1.21736 1.22593 1.28077 1.28177 Alpha virt. eigenvalues -- 1.60233 1.70882 2.03358 2.06488 4.24641 Alpha virt. eigenvalues -- 4.26470 4.27891 4.28394 8.67054 8.79184 Alpha virt. eigenvalues -- 75.54493 77.79020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.213548 -0.004510 0.222996 0.223156 0.411507 0.411508 2 Al -0.004510 11.213538 0.223182 0.222952 -0.002965 -0.002965 3 Br 0.222996 0.223182 34.800445 -0.043912 -0.018200 -0.018212 4 Br 0.223156 0.222952 -0.043912 34.800636 -0.018197 -0.018184 5 Cl 0.411507 -0.002965 -0.018200 -0.018197 16.844900 -0.018151 6 Cl 0.411508 -0.002965 -0.018212 -0.018184 -0.018151 16.844890 7 Cl -0.002965 0.411511 -0.018198 -0.018209 0.000011 -0.000002 8 Cl -0.002964 0.411505 -0.018208 -0.018209 -0.000002 0.000011 7 8 1 Al -0.002965 -0.002964 2 Al 0.411511 0.411505 3 Br -0.018198 -0.018208 4 Br -0.018209 -0.018209 5 Cl 0.000011 -0.000002 6 Cl -0.000002 0.000011 7 Cl 16.844840 -0.018123 8 Cl -0.018123 16.844877 Mulliken charges: 1 1 Al 0.527723 2 Al 0.527753 3 Br -0.129892 4 Br -0.130032 5 Cl -0.198903 6 Cl -0.198895 7 Cl -0.198866 8 Cl -0.198887 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.527723 2 Al 0.527753 3 Br -0.129892 4 Br -0.130032 5 Cl -0.198903 6 Cl -0.198895 7 Cl -0.198866 8 Cl -0.198887 Electronic spatial extent (au): = 3922.8655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0022 Y= -0.0009 Z= 0.0006 Tot= 0.0025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -123.9938 YY= -120.6174 ZZ= -105.0754 XY= -0.0008 XZ= 0.0033 YZ= 0.0412 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4315 YY= -4.0552 ZZ= 11.4868 XY= -0.0008 XZ= 0.0033 YZ= 0.0412 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0254 YYY= -0.0180 ZZZ= -0.0012 XYY= 0.0026 XXY= -0.0021 XXZ= -0.0030 XZZ= 0.0028 YZZ= -0.0063 YYZ= -0.0014 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2978.2275 YYYY= -1150.8299 ZZZZ= -754.1710 XXXY= -0.0053 XXXZ= -0.0259 YYYX= -0.0050 YYYZ= 0.3961 ZZZX= -0.0293 ZZZY= 0.5699 XXYY= -708.6627 XXZZ= -590.1884 YYZZ= -328.2212 XXYZ= 0.2989 YYXZ= -0.0246 ZZXY= -0.0005 N-N= 1.788572578858D+03 E-N=-2.137139697896D+04 KE= 7.430054215254D+03 1|1| IMPERIAL COLLEGE-SKCH-135-043|FOpt|RB3LYP|6-31G(d,p)|Al2Br2Cl4|MZ 5717|17-May-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity inte gral=grid=ultrafine||isomer A trial 2||0,1|Al,-1.6938774043,-0.0002124 209,0.0003229846|Al,1.6940559287,-0.0005009726,-0.0001075948|Br,0.0000 878684,-0.0131559382,-1.7541144135|Br,0.0000204166,0.0130406387,1.7545 907905|Cl,-2.7399037375,1.8196447388,-0.0136088848|Cl,-2.7396331521,-1 .8202257848,0.0129462999|Cl,2.7400838369,1.819331748,-0.0129938893|Cl, 2.7389102433,-1.8210200092,0.0139387074||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-7469.5426911|RMSD=6.517e-009|RMSF=1.246e-005|Dipole=0.000878 ,0.0003616,-0.0002329|Quadrupole=-5.5251694,-3.0144162,8.5395856,0.000 7727,-0.0047377,0.0853096|PG=C01 [X(Al2Br2Cl4)]||@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri May 17 16:47:17 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mz5717\Desktop\Summer_Inorganic\Project\mz5717_isomer_a_2.chk" ---------------- isomer A trial 2 ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,-1.6938774043,-0.0002124209,0.0003229846 Al,0,1.6940559287,-0.0005009726,-0.0001075948 Br,0,0.0000878684,-0.0131559382,-1.7541144135 Br,0,0.0000204166,0.0130406387,1.7545907905 Cl,0,-2.7399037375,1.8196447388,-0.0136088848 Cl,0,-2.7396331521,-1.8202257848,0.0129462999 Cl,0,2.7400838369,1.819331748,-0.0129938893 Cl,0,2.7389102433,-1.8210200092,0.0139387074 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4388 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.4386 calculate D2E/DX2 analytically ! ! R3 R(1,5) 2.0991 calculate D2E/DX2 analytically ! ! R4 R(1,6) 2.0991 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.4385 calculate D2E/DX2 analytically ! ! R6 R(2,4) 2.439 calculate D2E/DX2 analytically ! ! R7 R(2,7) 2.0991 calculate D2E/DX2 analytically ! ! R8 R(2,8) 2.0991 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 92.0093 calculate D2E/DX2 analytically ! ! A2 A(3,1,5) 110.2401 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 110.2285 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.2551 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.2695 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 120.2306 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 92.0069 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 110.2588 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 110.2489 calculate D2E/DX2 analytically ! ! A10 A(4,2,7) 110.2255 calculate D2E/DX2 analytically ! ! A11 A(4,2,8) 110.226 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 120.2584 calculate D2E/DX2 analytically ! ! A13 A(1,3,2) 87.9962 calculate D2E/DX2 analytically ! ! A14 A(1,4,2) 87.9876 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,2) 0.014 calculate D2E/DX2 analytically ! ! D2 D(5,1,3,2) 112.4808 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,2) -112.4661 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,2) -0.014 calculate D2E/DX2 analytically ! ! D5 D(5,1,4,2) -112.4674 calculate D2E/DX2 analytically ! ! D6 D(6,1,4,2) 112.4295 calculate D2E/DX2 analytically ! ! D7 D(4,2,3,1) -0.014 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,1) -112.4514 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,1) 112.4219 calculate D2E/DX2 analytically ! ! D10 D(3,2,4,1) 0.014 calculate D2E/DX2 analytically ! ! D11 D(7,2,4,1) 112.481 calculate D2E/DX2 analytically ! ! D12 D(8,2,4,1) -112.4424 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.693877 -0.000212 0.000323 2 13 0 1.694056 -0.000501 -0.000108 3 35 0 0.000088 -0.013156 -1.754114 4 35 0 0.000020 0.013041 1.754591 5 17 0 -2.739904 1.819645 -0.013609 6 17 0 -2.739633 -1.820226 0.012946 7 17 0 2.740084 1.819332 -0.012994 8 17 0 2.738910 -1.821020 0.013939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.387933 0.000000 3 Br 2.438798 2.438489 0.000000 4 Br 2.438631 2.439038 3.508803 0.000000 5 Cl 2.099106 4.793027 3.727744 3.727939 0.000000 6 Cl 2.099098 4.792616 3.727476 3.728256 3.639967 7 Cl 4.792800 2.099079 3.727880 3.727599 5.479988 8 Cl 4.792195 2.099097 3.727671 3.727622 6.578191 6 7 8 6 Cl 0.000000 7 Cl 6.578324 0.000000 8 Cl 5.478544 3.640452 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 -1.693858 0.000040 -0.000455 2 13 0 1.694075 0.000041 0.000536 3 35 0 -0.000182 0.004540 1.754304 4 35 0 0.000328 -0.005057 -1.754486 5 17 0 -2.740039 -1.819775 0.004695 6 17 0 -2.739460 1.820180 -0.004640 7 17 0 2.739949 -1.819921 0.004985 8 17 0 2.739083 1.820518 -0.004726 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5324341 0.3029719 0.2989515 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1788.5725788577 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. NBasis= 174 RedAO= T EigKep= 6.61D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mz5717\Desktop\Summer_Inorganic\Project\mz5717_isomer_a_2.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=118699583. 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) = -7469.54269112 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 174 NBasis= 174 NAE= 82 NBE= 82 NFC= 0 NFV= 0 NROrb= 174 NOA= 82 NOB= 82 NVA= 92 NVB= 92 **** Warning!!: The largest alpha MO coefficient is 0.14229693D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=118591373. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 2.79D-14 3.70D-09 XBig12= 1.01D+02 3.60D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 2.79D-14 3.70D-09 XBig12= 1.12D+01 9.13D-01. 24 vectors produced by pass 2 Test12= 2.79D-14 3.70D-09 XBig12= 1.51D-01 9.78D-02. 24 vectors produced by pass 3 Test12= 2.79D-14 3.70D-09 XBig12= 1.29D-03 1.03D-02. 24 vectors produced by pass 4 Test12= 2.79D-14 3.70D-09 XBig12= 3.56D-06 5.87D-04. 24 vectors produced by pass 5 Test12= 2.79D-14 3.70D-09 XBig12= 9.80D-09 3.18D-05. 12 vectors produced by pass 6 Test12= 2.79D-14 3.70D-09 XBig12= 2.16D-11 1.41D-06. 3 vectors produced by pass 7 Test12= 2.79D-14 3.70D-09 XBig12= 3.55D-14 5.10D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 159 with 27 vectors. Isotropic polarizability for W= 0.000000 111.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.98125-482.98103-101.55073-101.55072-101.55070 Alpha occ. eigenvalues -- -101.55070 -61.94419 -61.94215 -56.45961 -56.45936 Alpha occ. eigenvalues -- -56.45909 -56.45895 -56.45781 -56.45750 -56.16827 Alpha occ. eigenvalues -- -56.16826 -9.46928 -9.46927 -9.46925 -9.46925 Alpha occ. eigenvalues -- -8.65232 -8.65170 -7.22966 -7.22965 -7.22964 Alpha occ. eigenvalues -- -7.22963 -7.22507 -7.22504 -7.22504 -7.22502 Alpha occ. eigenvalues -- -7.22483 -7.22480 -7.22480 -7.22478 -6.59865 Alpha occ. eigenvalues -- -6.59862 -6.59784 -6.59781 -6.59287 -6.59284 Alpha occ. eigenvalues -- -4.24554 -4.24552 -2.80022 -2.80020 -2.79916 Alpha occ. eigenvalues -- -2.79914 -2.79746 -2.79745 -2.71662 -2.71660 Alpha occ. eigenvalues -- -2.71648 -2.71646 -2.71246 -2.71243 -2.71183 Alpha occ. eigenvalues -- -2.71180 -2.71075 -2.71073 -0.85399 -0.83629 Alpha occ. eigenvalues -- -0.82770 -0.82706 -0.82559 -0.82546 -0.49124 Alpha occ. eigenvalues -- -0.48626 -0.43078 -0.42404 -0.41478 -0.39960 Alpha occ. eigenvalues -- -0.39946 -0.38323 -0.36985 -0.36692 -0.35370 Alpha occ. eigenvalues -- -0.35321 -0.34992 -0.34437 -0.34258 -0.33648 Alpha occ. eigenvalues -- -0.33411 -0.33028 Alpha virt. eigenvalues -- -0.05555 -0.05401 -0.02853 0.01769 0.01971 Alpha virt. eigenvalues -- 0.02748 0.03743 0.04025 0.07823 0.09751 Alpha virt. eigenvalues -- 0.14026 0.14221 0.15206 0.15275 0.18610 Alpha virt. eigenvalues -- 0.20577 0.21979 0.25583 0.30728 0.31105 Alpha virt. eigenvalues -- 0.31432 0.32218 0.32759 0.34103 0.34638 Alpha virt. eigenvalues -- 0.35134 0.39411 0.39502 0.41320 0.41661 Alpha virt. eigenvalues -- 0.42995 0.43525 0.45945 0.47581 0.47902 Alpha virt. eigenvalues -- 0.48049 0.49033 0.50100 0.51716 0.53127 Alpha virt. eigenvalues -- 0.55521 0.55578 0.58551 0.58927 0.59163 Alpha virt. eigenvalues -- 0.59571 0.59936 0.61952 0.62819 0.64299 Alpha virt. eigenvalues -- 0.64747 0.65139 0.66688 0.70310 0.72121 Alpha virt. eigenvalues -- 0.72840 0.85076 0.85436 0.85520 0.85576 Alpha virt. eigenvalues -- 0.85591 0.85645 0.85811 0.85875 0.89277 Alpha virt. eigenvalues -- 0.89304 0.93301 0.93351 0.93793 0.93949 Alpha virt. eigenvalues -- 0.93985 0.97247 0.97333 0.98502 1.00832 Alpha virt. eigenvalues -- 1.05690 1.21736 1.22593 1.28077 1.28177 Alpha virt. eigenvalues -- 1.60233 1.70882 2.03358 2.06488 4.24641 Alpha virt. eigenvalues -- 4.26470 4.27891 4.28394 8.67054 8.79184 Alpha virt. eigenvalues -- 75.54493 77.79020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.213548 -0.004510 0.222996 0.223156 0.411507 0.411508 2 Al -0.004510 11.213538 0.223182 0.222952 -0.002965 -0.002965 3 Br 0.222996 0.223182 34.800445 -0.043912 -0.018200 -0.018212 4 Br 0.223156 0.222952 -0.043912 34.800636 -0.018197 -0.018184 5 Cl 0.411507 -0.002965 -0.018200 -0.018197 16.844901 -0.018151 6 Cl 0.411508 -0.002965 -0.018212 -0.018184 -0.018151 16.844890 7 Cl -0.002965 0.411511 -0.018198 -0.018209 0.000011 -0.000002 8 Cl -0.002964 0.411505 -0.018208 -0.018209 -0.000002 0.000011 7 8 1 Al -0.002965 -0.002964 2 Al 0.411511 0.411505 3 Br -0.018198 -0.018208 4 Br -0.018209 -0.018209 5 Cl 0.000011 -0.000002 6 Cl -0.000002 0.000011 7 Cl 16.844841 -0.018123 8 Cl -0.018123 16.844878 Mulliken charges: 1 1 Al 0.527724 2 Al 0.527753 3 Br -0.129892 4 Br -0.130033 5 Cl -0.198903 6 Cl -0.198895 7 Cl -0.198866 8 Cl -0.198887 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.527724 2 Al 0.527753 3 Br -0.129892 4 Br -0.130033 5 Cl -0.198903 6 Cl -0.198895 7 Cl -0.198866 8 Cl -0.198887 APT charges: 1 1 Al 1.763130 2 Al 1.763150 3 Br -0.585310 4 Br -0.585368 5 Cl -0.588919 6 Cl -0.588904 7 Cl -0.588892 8 Cl -0.588887 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.763130 2 Al 1.763150 3 Br -0.585310 4 Br -0.585368 5 Cl -0.588919 6 Cl -0.588904 7 Cl -0.588892 8 Cl -0.588887 Electronic spatial extent (au): = 3922.8655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0022 Y= -0.0009 Z= 0.0006 Tot= 0.0025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -123.9938 YY= -120.6175 ZZ= -105.0754 XY= -0.0008 XZ= 0.0033 YZ= 0.0412 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4315 YY= -4.0552 ZZ= 11.4868 XY= -0.0008 XZ= 0.0033 YZ= 0.0412 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0254 YYY= -0.0180 ZZZ= -0.0011 XYY= 0.0026 XXY= -0.0021 XXZ= -0.0030 XZZ= 0.0028 YZZ= -0.0063 YYZ= -0.0014 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2978.2277 YYYY= -1150.8299 ZZZZ= -754.1711 XXXY= -0.0053 XXXZ= -0.0259 YYYX= -0.0050 YYYZ= 0.3961 ZZZX= -0.0293 ZZZY= 0.5699 XXYY= -708.6628 XXZZ= -590.1884 YYZZ= -328.2212 XXYZ= 0.2989 YYXZ= -0.0246 ZZXY= -0.0005 N-N= 1.788572578858D+03 E-N=-2.137139697827D+04 KE= 7.430054217164D+03 Exact polarizability: 127.992 -0.001 113.156 -0.005 -0.047 93.872 Approx polarizability: 171.845 -0.002 173.000 -0.016 -0.065 145.883 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.3637 -2.2675 -0.9862 -0.0060 0.0068 0.0107 Low frequencies --- 11.7171 65.3709 88.4194 Diagonal vibrational polarizability: 91.6822410 169.6617102 44.9197416 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 11.7168 65.3709 88.4193 Red. masses -- 41.2639 34.9689 48.0242 Frc consts -- 0.0033 0.0880 0.2212 IR Inten -- 0.7230 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 13 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 35 0.00 0.27 0.00 0.00 0.00 0.00 0.00 0.39 0.00 4 35 0.00 0.27 0.00 0.00 0.00 0.00 0.00 -0.39 0.00 5 17 0.37 -0.28 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 6 17 -0.37 -0.28 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 7 17 -0.37 -0.28 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 8 17 0.37 -0.28 0.00 0.00 0.00 0.50 0.00 0.00 0.42 4 5 6 A A A Frequencies -- 89.3600 109.7923 114.6131 Red. masses -- 36.2339 43.9361 32.6761 Frc consts -- 0.1705 0.3120 0.2529 IR Inten -- 0.0000 7.1695 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.19 0.00 0.00 0.00 0.00 0.16 0.00 0.38 0.00 2 13 -0.19 0.00 0.00 0.00 0.00 0.16 0.00 -0.38 0.00 3 35 0.00 0.00 0.14 0.00 0.00 0.33 0.00 0.00 0.00 4 35 0.00 0.00 -0.14 0.00 0.00 0.33 0.00 0.00 0.00 5 17 0.45 -0.14 0.00 0.00 0.00 -0.43 0.39 0.17 0.00 6 17 0.45 0.14 0.00 0.00 0.00 -0.43 -0.39 0.17 0.00 7 17 -0.45 -0.14 0.00 0.00 0.00 -0.43 0.39 -0.17 0.00 8 17 -0.45 0.14 0.00 0.00 0.00 -0.43 -0.39 -0.17 0.00 7 8 9 A A A Frequencies -- 126.2609 134.7262 136.5529 Red. masses -- 40.2436 44.5356 39.0086 Frc consts -- 0.3780 0.4763 0.4286 IR Inten -- 10.8070 0.0000 4.2630 Atom AN X Y Z X Y Z X Y Z 1 13 0.15 0.00 0.00 0.00 0.00 0.36 0.00 -0.35 0.00 2 13 0.15 0.00 0.00 0.00 0.00 -0.36 0.00 -0.35 0.00 3 35 0.25 0.00 0.00 0.36 0.00 0.00 0.00 0.26 0.00 4 35 0.25 0.00 0.00 -0.36 0.00 0.00 0.00 0.26 0.00 5 17 -0.35 0.29 0.00 0.00 0.00 -0.35 -0.36 -0.16 0.00 6 17 -0.35 -0.29 0.00 0.00 0.00 -0.35 0.36 -0.16 0.00 7 17 -0.35 -0.29 0.00 0.00 0.00 0.35 0.36 -0.16 0.00 8 17 -0.35 0.29 0.00 0.00 0.00 0.35 -0.36 -0.16 0.00 10 11 12 A A A Frequencies -- 163.7383 221.5360 254.6776 Red. masses -- 52.5507 32.1741 37.8907 Frc consts -- 0.8301 0.9303 1.4480 IR Inten -- 0.0000 0.0004 74.8728 Atom AN X Y Z X Y Z X Y Z 1 13 0.31 0.00 0.00 0.00 0.00 0.67 0.45 0.00 0.00 2 13 -0.31 0.00 0.00 0.00 0.00 -0.67 0.45 0.00 0.00 3 35 0.00 0.00 0.47 -0.22 0.00 0.00 -0.26 0.00 0.00 4 35 0.00 0.00 -0.47 0.22 0.00 0.00 -0.26 0.00 0.00 5 17 -0.13 0.28 0.00 0.00 0.00 0.00 0.13 0.31 0.00 6 17 -0.13 -0.28 0.00 0.00 0.00 0.00 0.13 -0.31 0.00 7 17 0.13 0.28 0.00 0.00 0.00 0.00 0.13 -0.31 0.00 8 17 0.13 -0.28 0.00 0.00 0.00 0.00 0.12 0.31 0.00 13 14 15 A A A Frequencies -- 262.1286 365.6748 471.0827 Red. masses -- 37.4458 30.4674 30.3593 Frc consts -- 1.5159 2.4004 3.9695 IR Inten -- 0.0000 143.6649 349.4257 Atom AN X Y Z X Y Z X Y Z 1 13 0.41 0.00 0.00 0.00 0.00 0.68 0.54 0.00 0.00 2 13 -0.41 0.00 0.00 0.00 0.00 0.68 0.55 0.00 0.00 3 35 0.00 0.00 -0.24 0.00 0.00 -0.18 -0.04 0.00 0.00 4 35 0.00 0.00 0.24 0.00 0.00 -0.18 -0.04 0.00 0.00 5 17 0.13 0.34 0.00 0.00 0.00 -0.06 -0.17 -0.27 0.00 6 17 0.13 -0.34 0.00 0.00 0.00 -0.06 -0.17 0.27 0.00 7 17 -0.13 0.34 0.00 0.00 0.00 -0.06 -0.17 0.27 0.00 8 17 -0.13 -0.34 0.00 0.00 0.00 -0.06 -0.17 -0.27 0.00 16 17 18 A A A Frequencies -- 502.8770 596.8875 602.9596 Red. masses -- 29.7672 29.1800 29.1464 Frc consts -- 4.4352 6.1252 6.2433 IR Inten -- 0.0005 0.0098 294.2757 Atom AN X Y Z X Y Z X Y Z 1 13 0.58 0.00 0.00 0.00 0.61 0.00 0.00 0.60 0.00 2 13 -0.58 0.00 0.00 0.00 -0.60 0.00 0.00 0.61 0.00 3 35 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 35 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 17 -0.16 -0.24 0.00 -0.13 -0.23 0.00 -0.13 -0.23 0.00 6 17 -0.16 0.24 0.00 0.13 -0.23 0.00 0.13 -0.23 0.00 7 17 0.16 -0.24 0.00 -0.13 0.23 0.00 0.13 -0.23 0.00 8 17 0.16 0.24 0.00 0.13 0.23 0.00 -0.13 -0.23 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3389.604875956.793346036.90314 X 1.00000 0.00001 0.00000 Y 0.00000 0.00520 0.99999 Z -0.00001 0.99999 -0.00520 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02555 0.01454 0.01435 Rotational constants (GHZ): 0.53243 0.30297 0.29895 Zero-point vibrational energy 25829.6 (Joules/Mol) 6.17343 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.86 94.05 127.22 128.57 157.97 (Kelvin) 164.90 181.66 193.84 196.47 235.58 318.74 366.42 377.14 526.12 677.78 723.53 858.79 867.52 Zero-point correction= 0.009838 (Hartree/Particle) Thermal correction to Energy= 0.022579 Thermal correction to Enthalpy= 0.023524 Thermal correction to Gibbs Free Energy= -0.034614 Sum of electronic and zero-point Energies= -7469.532853 Sum of electronic and thermal Energies= -7469.520112 Sum of electronic and thermal Enthalpies= -7469.519168 Sum of electronic and thermal Free Energies= -7469.577305 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.169 36.831 122.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.166 Vibrational 12.391 30.870 45.728 Vibration 1 0.593 1.987 7.696 Vibration 2 0.597 1.971 4.288 Vibration 3 0.601 1.957 3.695 Vibration 4 0.602 1.957 3.674 Vibration 5 0.606 1.941 3.273 Vibration 6 0.608 1.937 3.189 Vibration 7 0.611 1.927 3.002 Vibration 8 0.613 1.919 2.877 Vibration 9 0.614 1.917 2.852 Vibration 10 0.623 1.887 2.506 Vibration 11 0.648 1.808 1.947 Vibration 12 0.665 1.755 1.698 Vibration 13 0.669 1.742 1.648 Vibration 14 0.739 1.543 1.098 Vibration 15 0.828 1.314 0.735 Vibration 16 0.858 1.244 0.651 Vibration 17 0.955 1.038 0.455 Vibration 18 0.961 1.026 0.445 Q Log10(Q) Ln(Q) Total Bot 0.833988D+16 15.921160 36.659825 Total V=0 0.279452D+21 20.446307 47.079363 Vib (Bot) 0.814063D+01 0.910658 2.096867 Vib (Bot) 1 0.176838D+02 1.247576 2.872651 Vib (Bot) 2 0.315688D+01 0.499258 1.149584 Vib (Bot) 3 0.232598D+01 0.366605 0.844140 Vib (Bot) 4 0.230112D+01 0.361939 0.833396 Vib (Bot) 5 0.186553D+01 0.270802 0.623545 Vib (Bot) 6 0.178520D+01 0.251686 0.579529 Vib (Bot) 7 0.161613D+01 0.208476 0.480033 Vib (Bot) 8 0.151136D+01 0.179368 0.413010 Vib (Bot) 9 0.149043D+01 0.173312 0.399065 Vib (Bot) 10 0.123325D+01 0.091052 0.209655 Vib (Bot) 11 0.892298D+00 -0.049490 -0.113956 Vib (Bot) 12 0.764637D+00 -0.116545 -0.268355 Vib (Bot) 13 0.740201D+00 -0.130651 -0.300834 Vib (Bot) 14 0.499336D+00 -0.301607 -0.694477 Vib (Bot) 15 0.357730D+00 -0.446445 -1.027977 Vib (Bot) 16 0.325990D+00 -0.486795 -1.120888 Vib (Bot) 17 0.250965D+00 -0.600388 -1.382444 Vib (Bot) 18 0.246891D+00 -0.607495 -1.398810 Vib (V=0) 0.272775D+06 5.435805 12.516404 Vib (V=0) 1 0.181909D+02 1.259854 2.900921 Vib (V=0) 2 0.369623D+01 0.567759 1.307314 Vib (V=0) 3 0.287911D+01 0.459258 1.057481 Vib (V=0) 4 0.285481D+01 0.455578 1.049007 Vib (V=0) 5 0.243137D+01 0.385852 0.888456 Vib (V=0) 6 0.235390D+01 0.371787 0.856071 Vib (V=0) 7 0.219171D+01 0.340782 0.784680 Vib (V=0) 8 0.209192D+01 0.320545 0.738082 Vib (V=0) 9 0.207206D+01 0.316403 0.728545 Vib (V=0) 10 0.183076D+01 0.262631 0.604729 Vib (V=0) 11 0.152284D+01 0.182653 0.420575 Vib (V=0) 12 0.141360D+01 0.150327 0.346141 Vib (V=0) 13 0.139325D+01 0.144029 0.331640 Vib (V=0) 14 0.120664D+01 0.081577 0.187837 Vib (V=0) 15 0.111479D+01 0.047194 0.108669 Vib (V=0) 16 0.109688D+01 0.040160 0.092473 Vib (V=0) 17 0.105945D+01 0.025080 0.057749 Vib (V=0) 18 0.105763D+01 0.024335 0.056034 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.395216D+07 6.596834 15.189772 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000019523 0.000002515 -0.000004609 2 13 -0.000005981 -0.000006427 0.000042855 3 35 0.000001332 0.000004681 -0.000024652 4 35 -0.000000403 -0.000003482 -0.000015501 5 17 0.000009639 0.000003186 0.000004951 6 17 0.000009253 -0.000004555 0.000011253 7 17 0.000002592 -0.000001333 -0.000008249 8 17 0.000003092 0.000005415 -0.000006049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042855 RMS 0.000012448 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022786 RMS 0.000010366 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00082 0.02698 0.03354 0.03941 0.04213 Eigenvalues --- 0.04896 0.05744 0.05934 0.06964 0.07479 Eigenvalues --- 0.08083 0.09225 0.09287 0.10680 0.16525 Eigenvalues --- 0.16720 0.17487 0.17792 Angle between quadratic step and forces= 41.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041104 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60866 0.00001 0.00000 -0.00008 -0.00008 4.60858 R2 4.60834 -0.00001 0.00000 0.00023 0.00023 4.60858 R3 3.96674 0.00000 0.00000 -0.00003 -0.00003 3.96670 R4 3.96672 0.00000 0.00000 -0.00002 -0.00002 3.96670 R5 4.60808 0.00002 0.00000 0.00050 0.00050 4.60858 R6 4.60911 -0.00001 0.00000 -0.00054 -0.00054 4.60858 R7 3.96668 0.00000 0.00000 0.00002 0.00002 3.96670 R8 3.96672 0.00000 0.00000 -0.00001 -0.00001 3.96670 A1 1.60586 0.00000 0.00000 0.00001 0.00001 1.60587 A2 1.92405 0.00000 0.00000 0.00004 0.00004 1.92409 A3 1.92385 0.00001 0.00000 0.00023 0.00023 1.92408 A4 1.92431 -0.00001 0.00000 -0.00024 -0.00024 1.92408 A5 1.92457 -0.00002 0.00000 -0.00048 -0.00048 1.92409 A6 2.09842 0.00002 0.00000 0.00034 0.00034 2.09876 A7 1.60582 0.00000 0.00000 0.00005 0.00005 1.60587 A8 1.92438 -0.00001 0.00000 -0.00029 -0.00029 1.92409 A9 1.92421 -0.00001 0.00000 -0.00013 -0.00013 1.92408 A10 1.92380 0.00001 0.00000 0.00028 0.00028 1.92408 A11 1.92381 0.00001 0.00000 0.00028 0.00028 1.92409 A12 2.09891 -0.00001 0.00000 -0.00014 -0.00014 2.09876 A13 1.53582 -0.00001 0.00000 -0.00010 -0.00010 1.53572 A14 1.53567 0.00000 0.00000 0.00005 0.00005 1.53572 D1 0.00024 0.00000 0.00000 -0.00025 -0.00025 0.00000 D2 1.96316 -0.00001 0.00000 -0.00049 -0.00049 1.96267 D3 -1.96290 0.00002 0.00000 0.00022 0.00022 -1.96268 D4 -0.00024 0.00000 0.00000 0.00025 0.00025 0.00000 D5 -1.96293 0.00000 0.00000 0.00025 0.00025 -1.96268 D6 1.96227 0.00001 0.00000 0.00041 0.00041 1.96267 D7 -0.00024 0.00000 0.00000 0.00025 0.00025 0.00000 D8 -1.96265 -0.00001 0.00000 -0.00002 -0.00002 -1.96267 D9 1.96213 0.00001 0.00000 0.00055 0.00055 1.96268 D10 0.00024 0.00000 0.00000 -0.00025 -0.00025 0.00000 D11 1.96316 -0.00001 0.00000 -0.00049 -0.00049 1.96268 D12 -1.96249 0.00000 0.00000 -0.00018 -0.00018 -1.96267 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001018 0.001800 YES RMS Displacement 0.000411 0.001200 YES Predicted change in Energy=-3.722113D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4388 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4386 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0991 -DE/DX = 0.0 ! ! R4 R(1,6) 2.0991 -DE/DX = 0.0 ! ! R5 R(2,3) 2.4385 -DE/DX = 0.0 ! ! R6 R(2,4) 2.439 -DE/DX = 0.0 ! ! R7 R(2,7) 2.0991 -DE/DX = 0.0 ! ! R8 R(2,8) 2.0991 -DE/DX = 0.0 ! ! A1 A(3,1,4) 92.0093 -DE/DX = 0.0 ! ! A2 A(3,1,5) 110.2401 -DE/DX = 0.0 ! ! A3 A(3,1,6) 110.2285 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.2551 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.2695 -DE/DX = 0.0 ! ! A6 A(5,1,6) 120.2306 -DE/DX = 0.0 ! ! A7 A(3,2,4) 92.0069 -DE/DX = 0.0 ! ! A8 A(3,2,7) 110.2588 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.2489 -DE/DX = 0.0 ! ! A10 A(4,2,7) 110.2255 -DE/DX = 0.0 ! ! A11 A(4,2,8) 110.226 -DE/DX = 0.0 ! ! A12 A(7,2,8) 120.2584 -DE/DX = 0.0 ! ! A13 A(1,3,2) 87.9962 -DE/DX = 0.0 ! ! A14 A(1,4,2) 87.9876 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.014 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 112.4808 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) -112.4661 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) -0.014 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) -112.4674 -DE/DX = 0.0 ! ! D6 D(6,1,4,2) 112.4295 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -0.014 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) -112.4514 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) 112.4219 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.014 -DE/DX = 0.0 ! ! D11 D(7,2,4,1) 112.481 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) -112.4424 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-043|Freq|RB3LYP|6-31G(d,p)|Al2Br2Cl4|MZ 5717|17-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB 3LYP/6-31G(d,p) Freq||isomer A trial 2||0,1|Al,-1.6938774043,-0.000212 4209,0.0003229846|Al,1.6940559287,-0.0005009726,-0.0001075948|Br,0.000 0878684,-0.0131559382,-1.7541144135|Br,0.0000204166,0.0130406387,1.754 5907905|Cl,-2.7399037375,1.8196447388,-0.0136088848|Cl,-2.7396331521,- 1.8202257848,0.0129462999|Cl,2.7400838369,1.819331748,-0.0129938893|Cl ,2.7389102433,-1.8210200092,0.0139387074||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-7469.5426911|RMSD=2.361e-009|RMSF=1.245e-005|ZeroPoint=0.00 9838|Thermal=0.0225794|Dipole=0.000878,0.0003618,-0.0002342|DipoleDeri v=2.2115449,-0.0000436,0.0001575,0.0000291,1.7490738,-0.0029907,0.0001 725,-0.0029784,1.3287718,2.211377,-0.0000013,0.0000868,-0.0000792,1.74 92891,-0.0030826,0.0000889,-0.0030762,1.3287826,-0.934504,0.0000688,-0 .0000205,0.0000676,-0.1651888,-0.0035965,0.000109,-0.0035728,-0.656237 2,-0.9344692,0.0000838,-0.0000426,0.0000513,-0.1652482,-0.0037607,0.00 00822,-0.0037406,-0.6563867,-0.6385922,0.260177,-0.0019718,0.362633,-0 .7919225,0.0034275,-0.0027885,0.0034955,-0.3362415,-0.6385022,-0.26012 07,0.0018549,-0.3626039,-0.7919765,0.0032474,0.0025294,0.0031356,-0.33 62343,-0.6386138,-0.2601212,0.0018981,-0.3627084,-0.7918406,0.0033201, 0.002592,0.0032149,-0.3362204,-0.6382404,0.2599573,-0.0019625,0.362610 5,-0.7921862,0.0034354,-0.0027855,0.0035221,-0.3362343|Polar=127.99215 3,-0.0001988,113.1548789,0.0107134,-0.1386386,93.8732428|PG=C01 [X(Al2 Br2Cl4)]|NImag=0||0.15797304,-0.00000482,0.25030906,0.00006620,-0.0012 6371,0.07624281,-0.01894104,0.00000005,0.00000255,0.15791113,0.0000038 4,0.00339313,0.00024028,0.00004323,0.25038452,0.00000070,0.00023987,0. 03555471,0.00012251,-0.00128601,0.07622478,-0.02736031,0.00010421,0.01 418398,-0.02741465,-0.00010096,-0.01423080,0.06738394,0.00018077,-0.00 632770,-0.00026298,-0.00017743,-0.00633000,-0.00026087,-0.00000394,0.0 1343130,0.02453417,-0.00026364,-0.04212963,-0.02458234,-0.00025989,-0. 04217324,0.00004851,0.00060617,0.09653990,-0.02739252,-0.00010732,-0.0 1420741,-0.02732888,0.00010989,0.01414670,0.00609255,-0.00000034,0.000 00118,0.06732361,-0.00018520,-0.00633530,-0.00027214,0.00018832,-0.006 33380,-0.00027577,-0.00000009,0.00206985,-0.00013022,-0.00000681,0.013 44112,-0.02455876,-0.00027116,-0.04215591,0.02449494,-0.00027555,-0.04 209810,0.00000213,-0.00013118,-0.01548163,0.00005795,0.00063437,0.0964 9370,-0.04497532,0.06330616,-0.00048529,0.00282723,0.00018785,-0.00000 004,-0.00467698,0.00390422,0.00220353,-0.00467346,0.00387139,-0.002262 04,0.05057245,0.06061167,-0.11937833,0.00084905,-0.00226803,-0.0011282 9,-0.00003056,0.00391706,-0.00073725,-0.00089186,0.00383442,-0.0006822 7,0.00091398,-0.06920172,0.12933803,-0.00046404,0.00084766,-0.00862681 ,0.00001703,-0.00002999,-0.00512950,0.00539653,-0.00273557,0.00083858, -0.00545570,0.00275991,0.00078365,0.00052985,-0.00092531,0.00805533,-0 .04495809,-0.06329808,0.00043745,0.00282697,-0.00018918,0.00000468,-0. 00467935,-0.00387376,0.00226236,-0.00466814,-0.00390232,-0.00220331,0. 00222346,0.00201437,-0.00001512,0.05055231,-0.06060368,-0.11940151,0.0 0076876,0.00226884,-0.00113054,-0.00002763,-0.00383992,-0.00068440,0.0 0091498,-0.00391297,-0.00073625,-0.00089142,-0.00201287,-0.00819197,0. 00007804,0.06919292,0.12936340,0.00042044,0.00077060,-0.00862516,-0.00 001608,-0.00002960,-0.00512880,0.00545496,0.00275876,0.00078426,-0.005 39625,-0.00273683,0.00083724,0.00001412,0.00007900,0.00256954,-0.00048 465,-0.00084749,0.00805395,0.00282768,-0.00018856,0.00000309,-0.044981 75,-0.06331674,0.00044629,-0.00467373,-0.00390421,-0.00220424,-0.00467 949,-0.00387192,0.00226330,-0.00062262,0.00057409,-0.00000453,-0.00067 501,-0.00051856,0.00000353,0.05058210,0.00226783,-0.00112882,-0.000028 66,-0.06062212,-0.11939284,0.00078317,-0.00391442,-0.00073581,-0.00089 065,-0.00383816,-0.00068273,0.00091520,-0.00057395,0.00095204,-0.00000 240,-0.00051827,-0.00017172,0.00000745,0.06921583,0.12934178,-0.000016 14,-0.00002995,-0.00513019,0.00042900,0.00078629,-0.00862412,-0.005398 82,-0.00273678,0.00083837,0.00545639,0.00275859,0.00078376,0.00000403, -0.00000194,0.00066702,0.00000325,0.00000727,0.00084211,-0.00049220,-0 .00086334,0.00805526,0.00282657,0.00018836,-0.00000057,-0.04489900,0.0 6326207,-0.00049002,-0.00467147,0.00387468,-0.00226318,-0.00467368,0.0 0390663,0.00220578,-0.00067476,0.00051814,-0.00000402,-0.00062215,-0.0 0057376,0.00000393,0.00222281,-0.00201675,0.00001449,0.05049168,-0.002 27041,-0.00113052,-0.00003058,0.06056715,-0.11946218,0.00085781,0.0038 3806,-0.00068599,0.00091510,0.00392129,-0.00074062,-0.00089423,0.00051 892,-0.00017196,0.00000766,0.00057432,0.00095300,-0.00000190,0.0020100 6,-0.00818190,0.00007987,-0.06915938,0.12942017,0.00001743,-0.00002967 ,-0.00512982,-0.00046761,0.00085448,-0.00862575,-0.00545649,0.00276245 ,0.00078338,0.00539713,-0.00273790,0.00083729,-0.00000414,0.00000765,0 .00084218,-0.00000467,-0.00000251,0.00066685,-0.00001524,0.00007923,0. 00256778,0.00053359,-0.00093373,0.00805809||0.00001952,-0.00000251,0.0 0000461,0.00000598,0.00000643,-0.00004286,-0.00000133,-0.00000468,0.00 002465,0.00000040,0.00000348,0.00001550,-0.00000964,-0.00000319,-0.000 00495,-0.00000925,0.00000455,-0.00001125,-0.00000259,0.00000133,0.0000 0825,-0.00000309,-0.00000542,0.00000605|||@ OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 0 days 0 hours 2 minutes 12.0 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri May 17 16:49:29 2019.