Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11404. 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 15-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mz5717\Desktop\Summer_Inorganic\Project\mz5717_isomer_ e.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 e trial 0 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.04062 0.00002 -0.00024 Al 2.18882 0.00015 0.00019 Cl 0.58861 0.00018 -1.6352 Cl 3.22152 1.82281 0. Br -2.06348 -1.9819 0.00004 Cl 0.58856 0.00018 1.6351 Cl -2.06865 1.99019 0.00004 Br 3.36686 -2.07935 -0.00004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3081 estimate D2E/DX2 ! ! R2 R(1,5) 2.2303 estimate D2E/DX2 ! ! R3 R(1,6) 2.3084 estimate D2E/DX2 ! ! R4 R(1,7) 2.24 estimate D2E/DX2 ! ! R5 R(2,3) 2.2881 estimate D2E/DX2 ! ! R6 R(2,4) 2.0949 estimate D2E/DX2 ! ! R7 R(2,6) 2.2877 estimate D2E/DX2 ! ! R8 R(2,8) 2.39 estimate D2E/DX2 ! ! A1 A(3,1,5) 108.8972 estimate D2E/DX2 ! ! A2 A(3,1,6) 90.2088 estimate D2E/DX2 ! ! A3 A(3,1,7) 108.9038 estimate D2E/DX2 ! ! A4 A(5,1,6) 108.8839 estimate D2E/DX2 ! ! A5 A(5,1,7) 125.383 estimate D2E/DX2 ! ! A6 A(6,1,7) 108.8906 estimate D2E/DX2 ! ! A7 A(3,2,4) 110.1627 estimate D2E/DX2 ! ! A8 A(3,2,6) 91.2368 estimate D2E/DX2 ! ! A9 A(3,2,8) 110.1613 estimate D2E/DX2 ! ! A10 A(4,2,6) 110.1744 estimate D2E/DX2 ! ! A11 A(4,2,8) 120.933 estimate D2E/DX2 ! ! A12 A(6,2,8) 110.1735 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.2763 estimate D2E/DX2 ! ! A14 A(1,6,2) 89.2781 estimate D2E/DX2 ! ! D1 D(5,1,3,2) -110.076 estimate D2E/DX2 ! ! D2 D(6,1,3,2) 0.0044 estimate D2E/DX2 ! ! D3 D(7,1,3,2) 110.0928 estimate D2E/DX2 ! ! D4 D(3,1,6,2) -0.0044 estimate D2E/DX2 ! ! D5 D(5,1,6,2) 110.0885 estimate D2E/DX2 ! ! D6 D(7,1,6,2) -110.1052 estimate D2E/DX2 ! ! D7 D(4,2,3,1) -112.0539 estimate D2E/DX2 ! ! D8 D(6,2,3,1) -0.0045 estimate D2E/DX2 ! ! D9 D(8,2,3,1) 112.0438 estimate D2E/DX2 ! ! D10 D(3,2,6,1) 0.0045 estimate D2E/DX2 ! ! D11 D(4,2,6,1) 112.0433 estimate D2E/DX2 ! ! D12 D(8,2,6,1) -112.0327 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 -1.040615 0.000024 -0.000240 2 13 0 2.188821 0.000150 0.000193 3 17 0 0.588614 0.000175 -1.635202 4 17 0 3.221515 1.822808 -0.000003 5 35 0 -2.063480 -1.981898 0.000040 6 17 0 0.588563 0.000178 1.635104 7 17 0 -2.068646 1.990188 0.000035 8 35 0 3.366862 -2.079350 -0.000044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.229436 0.000000 3 Cl 2.308135 2.288051 0.000000 4 Cl 4.635547 2.094884 3.595558 0.000000 5 Br 2.230307 4.691543 3.692727 6.512063 0.000000 6 Cl 2.308370 2.287741 3.270306 3.595552 3.692613 7 Cl 2.240000 4.699604 3.700700 5.292809 3.972089 8 Br 4.873361 2.390000 3.836252 3.904864 5.431217 6 7 8 6 Cl 0.000000 7 Cl 3.700588 0.000000 8 Br 3.836286 6.790132 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 1.674923 0.379160 0.000229 2 13 0 -1.549537 0.558363 -0.000204 3 17 0 0.048209 0.469654 1.635191 4 17 0 -2.479573 2.435481 -0.000008 5 35 0 2.586314 -1.656431 -0.000051 6 17 0 0.048261 0.469654 -1.635115 7 17 0 2.811730 2.309256 -0.000047 8 35 0 -2.841077 -1.452613 0.000033 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5102905 0.2547303 0.1943494 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 1650.8655857625 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= 6.85D-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) = -7469.52622599 A.U. after 13 cycles NFock= 13 Conv=0.33D-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 -- -482.93689-482.91896-101.61183-101.61183-101.55545 Alpha occ. eigenvalues -- -101.54854 -61.89934 -61.88085 -56.41625 -56.41438 Alpha occ. eigenvalues -- -56.41430 -56.39842 -56.39635 -56.39629 -56.18552 Alpha occ. eigenvalues -- -56.18038 -9.53208 -9.53206 -9.47398 -9.46492 Alpha occ. eigenvalues -- -8.60862 -8.58965 -7.29089 -7.29087 -7.29007 Alpha occ. eigenvalues -- -7.29006 -7.28652 -7.28649 -7.23444 -7.22970 Alpha occ. eigenvalues -- -7.22950 -7.22589 -7.22062 -7.22048 -6.55778 Alpha occ. eigenvalues -- -6.55088 -6.55069 -6.53920 -6.53193 -6.53173 Alpha occ. eigenvalues -- -4.26049 -4.25575 -2.81528 -2.81442 -2.81218 Alpha occ. eigenvalues -- -2.81052 -2.80956 -2.80757 -2.67421 -2.67216 Alpha occ. eigenvalues -- -2.67201 -2.66650 -2.66650 -2.65543 -2.65342 Alpha occ. eigenvalues -- -2.65326 -2.64745 -2.64745 -0.91008 -0.88792 Alpha occ. eigenvalues -- -0.83512 -0.81609 -0.79041 -0.76350 -0.50974 Alpha occ. eigenvalues -- -0.50855 -0.46267 -0.43204 -0.42287 -0.41334 Alpha occ. eigenvalues -- -0.40417 -0.40059 -0.38329 -0.36602 -0.35172 Alpha occ. eigenvalues -- -0.34736 -0.33918 -0.33801 -0.32822 -0.32428 Alpha occ. eigenvalues -- -0.30895 -0.30674 Alpha virt. eigenvalues -- -0.07258 -0.05633 -0.03538 0.00609 0.01491 Alpha virt. eigenvalues -- 0.02304 0.02715 0.04500 0.07956 0.11622 Alpha virt. eigenvalues -- 0.12473 0.14173 0.14880 0.16265 0.17466 Alpha virt. eigenvalues -- 0.18774 0.25902 0.28697 0.29930 0.31111 Alpha virt. eigenvalues -- 0.31847 0.32639 0.34161 0.36408 0.37332 Alpha virt. eigenvalues -- 0.38622 0.39420 0.41478 0.41837 0.43211 Alpha virt. eigenvalues -- 0.43615 0.45221 0.45283 0.46408 0.46575 Alpha virt. eigenvalues -- 0.47589 0.50275 0.51106 0.52288 0.53123 Alpha virt. eigenvalues -- 0.53424 0.53703 0.54212 0.55288 0.55963 Alpha virt. eigenvalues -- 0.56873 0.56907 0.59986 0.60037 0.62070 Alpha virt. eigenvalues -- 0.63960 0.64171 0.64597 0.64828 0.67148 Alpha virt. eigenvalues -- 0.68171 0.70935 0.74329 0.79980 0.82303 Alpha virt. eigenvalues -- 0.83544 0.84999 0.85981 0.86610 0.86950 Alpha virt. eigenvalues -- 0.88192 0.88502 0.91070 0.93137 0.94455 Alpha virt. eigenvalues -- 0.94767 0.95751 0.98622 1.00086 1.07746 Alpha virt. eigenvalues -- 1.08925 1.09217 1.14590 1.18786 1.25783 Alpha virt. eigenvalues -- 1.67823 1.70681 2.02994 2.03923 4.19946 Alpha virt. eigenvalues -- 4.22920 4.27071 4.28029 8.73171 8.76886 Alpha virt. eigenvalues -- 75.52537 76.42399 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.259401 -0.035126 0.194126 -0.003911 0.462825 0.194011 2 Al -0.035126 11.280891 0.197617 0.411953 -0.003987 0.197746 3 Cl 0.194126 0.197617 16.877122 -0.018160 -0.020651 -0.047770 4 Cl -0.003911 0.411953 -0.018160 16.826840 -0.000003 -0.018161 5 Br 0.462825 -0.003987 -0.020651 -0.000003 34.722626 -0.020654 6 Cl 0.194011 0.197746 -0.047770 -0.018161 -0.020654 16.877076 7 Cl 0.369072 -0.003802 -0.015440 0.000009 -0.012377 -0.015443 8 Br -0.004266 0.416923 -0.015785 -0.015293 -0.000041 -0.015785 7 8 1 Al 0.369072 -0.004266 2 Al -0.003802 0.416923 3 Cl -0.015440 -0.015785 4 Cl 0.000009 -0.015293 5 Br -0.012377 -0.000041 6 Cl -0.015443 -0.015785 7 Cl 16.948892 -0.000002 8 Br -0.000002 34.851901 Mulliken charges: 1 1 Al 0.563869 2 Al 0.537785 3 Cl -0.151058 4 Cl -0.183274 5 Br -0.127738 6 Cl -0.151021 7 Cl -0.270910 8 Br -0.217653 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.563869 2 Al 0.537785 3 Cl -0.151058 4 Cl -0.183274 5 Br -0.127738 6 Cl -0.151021 7 Cl -0.270910 8 Br -0.217653 Electronic spatial extent (au): = 4863.7958 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3945 Y= -0.9152 Z= 0.0000 Tot= 0.9966 Quadrupole moment (field-independent basis, Debye-Ang): XX= -121.8986 YY= -119.8208 ZZ= -108.8582 XY= -3.2319 XZ= 0.0020 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0394 YY= -2.9616 ZZ= 8.0010 XY= -3.2319 XZ= 0.0020 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.3320 YYY= -102.5103 ZZZ= -0.0012 XYY= -4.4557 XXY= -43.5495 XXZ= 0.0009 XZZ= -1.6871 YZZ= -25.3210 YYZ= -0.0007 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3321.9622 YYYY= -1592.5468 ZZZZ= -522.2344 XXXY= -32.1876 XXXZ= -0.0004 YYYX= -21.2720 YYYZ= 0.0032 ZZZX= -0.0011 ZZZY= 0.0021 XXYY= -825.8226 XXZZ= -614.3169 YYZZ= -359.3940 XXYZ= 0.0007 YYXZ= -0.0088 ZZXY= -4.6888 N-N= 1.650865585762D+03 E-N=-2.109724530690D+04 KE= 7.429965898861D+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 -0.011777558 0.026343270 0.000016861 2 13 0.017645795 -0.027596840 -0.000024265 3 17 -0.001226399 0.000664408 0.000875631 4 17 -0.000706486 -0.000853541 0.000002016 5 35 -0.001113172 0.002950567 -0.000003522 6 17 -0.001242367 0.000664308 -0.000865075 7 17 0.015865467 -0.031635765 -0.000006935 8 35 -0.017445280 0.029463592 0.000005289 ------------------------------------------------------------------- Cartesian Forces: Max 0.031635765 RMS 0.013458630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035388672 RMS 0.008529405 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 --- 0.00249 0.08882 0.10164 0.12688 0.13436 Eigenvalues --- 0.13437 0.13836 0.13836 0.14507 0.14624 Eigenvalues --- 0.15144 0.15815 0.16204 0.16782 0.17088 Eigenvalues --- 0.18127 0.25000 0.25653 RFO step: Lambda=-1.79287187D-02 EMin= 2.49145652D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.804 Iteration 1 RMS(Cart)= 0.04579828 RMS(Int)= 0.00992331 Iteration 2 RMS(Cart)= 0.00902423 RMS(Int)= 0.00002371 Iteration 3 RMS(Cart)= 0.00000581 RMS(Int)= 0.00002350 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36174 -0.00168 0.00000 -0.00875 -0.00874 4.35300 R2 4.21467 -0.00211 0.00000 -0.01172 -0.01172 4.20295 R3 4.36219 -0.00169 0.00000 -0.00879 -0.00878 4.35341 R4 4.23299 -0.03539 0.00000 -0.15067 -0.15067 4.08232 R5 4.32379 -0.00017 0.00000 -0.00043 -0.00044 4.32335 R6 3.95876 -0.00109 0.00000 -0.00319 -0.00319 3.95556 R7 4.32320 -0.00014 0.00000 -0.00033 -0.00034 4.32287 R8 4.51645 -0.03423 0.00000 -0.25779 -0.25779 4.25865 A1 1.90061 0.00223 0.00000 0.01144 0.01138 1.91199 A2 1.57444 0.00094 0.00000 0.00423 0.00422 1.57867 A3 1.90073 -0.00070 0.00000 -0.00475 -0.00475 1.89598 A4 1.90038 0.00224 0.00000 0.01150 0.01143 1.91182 A5 2.18835 -0.00281 0.00000 -0.01236 -0.01235 2.17600 A6 1.90050 -0.00069 0.00000 -0.00471 -0.00471 1.89579 A7 1.92270 -0.00021 0.00000 0.00116 0.00115 1.92385 A8 1.59238 0.00024 0.00000 0.00038 0.00037 1.59275 A9 1.92268 -0.00046 0.00000 -0.00370 -0.00369 1.91899 A10 1.92291 -0.00022 0.00000 0.00113 0.00112 1.92403 A11 2.11068 0.00090 0.00000 0.00375 0.00375 2.11443 A12 1.92289 -0.00046 0.00000 -0.00373 -0.00372 1.91917 A13 1.55817 -0.00059 0.00000 -0.00230 -0.00229 1.55588 A14 1.55820 -0.00060 0.00000 -0.00231 -0.00230 1.55589 D1 -1.92119 -0.00259 0.00000 -0.01717 -0.01723 -1.93842 D2 0.00008 0.00043 0.00000 -0.00190 -0.00188 -0.00180 D3 1.92148 -0.00006 0.00000 -0.00598 -0.00597 1.91551 D4 -0.00008 -0.00043 0.00000 0.00190 0.00188 0.00180 D5 1.92141 0.00258 0.00000 0.01712 0.01718 1.93858 D6 -1.92170 0.00006 0.00000 0.00602 0.00601 -1.91569 D7 -1.95571 -0.00025 0.00000 0.00034 0.00034 -1.95537 D8 -0.00008 -0.00043 0.00000 0.00192 0.00190 0.00182 D9 1.95553 -0.00091 0.00000 -0.00259 -0.00260 1.95293 D10 0.00008 0.00043 0.00000 -0.00192 -0.00190 -0.00182 D11 1.95552 0.00026 0.00000 -0.00032 -0.00031 1.95521 D12 -1.95534 0.00090 0.00000 0.00257 0.00257 -1.95277 Item Value Threshold Converged? Maximum Force 0.035389 0.000450 NO RMS Force 0.008529 0.000300 NO Maximum Displacement 0.190255 0.001800 NO RMS Displacement 0.052998 0.001200 NO Predicted change in Energy=-9.432768D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.028623 -0.005999 -0.000197 2 13 0 2.193642 -0.011304 0.000164 3 17 0 0.593866 -0.010748 -1.635330 4 17 0 3.229490 1.807618 -0.000010 5 35 0 -2.090736 -1.960112 0.000008 6 17 0 0.593835 -0.010749 1.635268 7 17 0 -2.002616 1.922240 0.000015 8 35 0 3.292775 -1.978671 -0.000034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.222269 0.000000 3 Cl 2.303509 2.287821 0.000000 4 Cl 4.628254 2.093193 3.595447 0.000000 5 Br 2.224104 4.706776 3.698843 6.519248 0.000000 6 Cl 2.303723 2.287563 3.270598 3.595451 3.698785 7 Cl 2.160271 4.620300 3.626640 5.233362 3.883351 8 Br 4.750360 2.253582 3.719008 3.786818 5.383543 6 7 8 6 Cl 0.000000 7 Cl 3.626576 0.000000 8 Br 3.719034 6.577103 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 1.633934 0.428824 0.000183 2 13 0 -1.588092 0.468446 -0.000179 3 17 0 0.011536 0.446696 1.635316 4 17 0 -2.598480 2.301633 -0.000004 5 35 0 2.668699 -1.539907 -0.000022 6 17 0 0.011567 0.446696 -1.635282 7 17 0 2.634716 2.343296 -0.000029 8 35 0 -2.714548 -1.483406 0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5327028 0.2592272 0.2002126 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 1674.8278272300 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= 6.81D-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_e.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 0.000001 0.000001 -0.020291 Ang= 2.33 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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=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) = -7469.53608906 A.U. after 12 cycles NFock= 12 Conv=0.27D-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 -0.004901070 0.015651877 0.000013290 2 13 0.005498860 -0.006955992 -0.000017840 3 17 -0.001508158 0.000786283 -0.000107341 4 17 -0.000555903 0.001178726 0.000001774 5 35 -0.001578950 0.000232618 -0.000002182 6 17 -0.001523338 0.000786121 0.000113686 7 17 0.007810048 -0.016821908 -0.000003905 8 35 -0.003241488 0.005142275 0.000002519 ------------------------------------------------------------------- Cartesian Forces: Max 0.016821908 RMS 0.005547712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018536411 RMS 0.003453830 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= -9.86D-03 DEPred=-9.43D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0340D-01 Trust test= 1.05D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.10046 0.10767 0.12772 0.13470 Eigenvalues --- 0.13559 0.13766 0.13818 0.13848 0.14579 Eigenvalues --- 0.14623 0.15331 0.15813 0.16179 0.16800 Eigenvalues --- 0.18119 0.25008 0.25690 RFO step: Lambda=-1.37601797D-03 EMin= 2.49074604D-03 Quartic linear search produced a step of 0.32941. Iteration 1 RMS(Cart)= 0.03487700 RMS(Int)= 0.00034542 Iteration 2 RMS(Cart)= 0.00041054 RMS(Int)= 0.00003902 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35300 -0.00083 -0.00288 -0.00441 -0.00729 4.34571 R2 4.20295 0.00055 -0.00386 0.01105 0.00718 4.21013 R3 4.35341 -0.00084 -0.00289 -0.00448 -0.00737 4.34604 R4 4.08232 -0.01854 -0.04963 -0.08030 -0.12993 3.95239 R5 4.32335 0.00104 -0.00014 0.00981 0.00966 4.33301 R6 3.95556 0.00075 -0.00105 0.00507 0.00402 3.95958 R7 4.32287 0.00105 -0.00011 0.00990 0.00979 4.33266 R8 4.25865 -0.00607 -0.08492 0.04521 -0.03971 4.21895 A1 1.91199 0.00145 0.00375 0.00643 0.01009 1.92208 A2 1.57867 0.00038 0.00139 0.00237 0.00371 1.58237 A3 1.89598 -0.00020 -0.00157 0.00030 -0.00124 1.89473 A4 1.91182 0.00146 0.00377 0.00647 0.01015 1.92197 A5 2.17600 -0.00212 -0.00407 -0.01154 -0.01559 2.16041 A6 1.89579 -0.00019 -0.00155 0.00034 -0.00118 1.89461 A7 1.92385 -0.00101 0.00038 -0.00869 -0.00837 1.91548 A8 1.59275 -0.00050 0.00012 -0.00435 -0.00428 1.58847 A9 1.91899 0.00034 -0.00122 0.00422 0.00303 1.92202 A10 1.92403 -0.00102 0.00037 -0.00873 -0.00842 1.91561 A11 2.11443 0.00134 0.00123 0.00949 0.01073 2.12516 A12 1.91917 0.00033 -0.00123 0.00418 0.00298 1.92215 A13 1.55588 0.00006 -0.00075 0.00097 0.00020 1.55607 A14 1.55589 0.00006 -0.00076 0.00096 0.00019 1.55608 D1 -1.93842 -0.00142 -0.00568 -0.02019 -0.02594 -1.96436 D2 -0.00180 0.00051 -0.00062 -0.01143 -0.01206 -0.01387 D3 1.91551 0.00041 -0.00197 -0.01017 -0.01215 1.90337 D4 0.00180 -0.00051 0.00062 0.01143 0.01206 0.01387 D5 1.93858 0.00141 0.00566 0.02015 0.02589 1.96447 D6 -1.91569 -0.00041 0.00198 0.01021 0.01220 -1.90348 D7 -1.95537 0.00097 0.00011 0.02421 0.02427 -1.93111 D8 0.00182 -0.00051 0.00062 0.01150 0.01209 0.01391 D9 1.95293 -0.00029 -0.00086 0.01498 0.01410 1.96703 D10 -0.00182 0.00051 -0.00062 -0.01150 -0.01209 -0.01391 D11 1.95521 -0.00096 -0.00010 -0.02417 -0.02422 1.93099 D12 -1.95277 0.00029 0.00085 -0.01501 -0.01415 -1.96691 Item Value Threshold Converged? Maximum Force 0.018536 0.000450 NO RMS Force 0.003454 0.000300 NO Maximum Displacement 0.110770 0.001800 NO RMS Displacement 0.034843 0.001200 NO Predicted change in Energy=-1.648117D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.023861 -0.001586 -0.000146 2 13 0 2.199563 -0.015722 0.000123 3 17 0 0.592704 -0.024620 -1.635562 4 17 0 3.199811 1.825436 -0.000006 5 35 0 -2.141780 -1.928714 -0.000020 6 17 0 0.592688 -0.024622 1.635527 7 17 0 -1.943999 1.876650 -0.000009 8 35 0 3.306509 -1.954547 -0.000024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.223455 0.000000 3 Cl 2.299652 2.292933 0.000000 4 Cl 4.601893 2.095318 3.590927 0.000000 5 Br 2.227906 4.744133 3.711870 6.528877 0.000000 6 Cl 2.299825 2.292744 3.271089 3.590929 3.711860 7 Cl 2.091512 4.555236 3.567173 5.144065 3.810500 8 Br 4.750385 2.232571 3.710033 3.781489 5.448350 6 7 8 6 Cl 0.000000 7 Cl 3.567155 0.000000 8 Br 3.710048 6.499685 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 1.619854 0.445633 0.000130 2 13 0 -1.603596 0.439956 -0.000139 3 17 0 0.003234 0.426841 1.635546 4 17 0 -2.599010 2.283732 -0.000010 5 35 0 2.732712 -1.484422 0.000004 6 17 0 0.003249 0.426840 -1.635544 7 17 0 2.544917 2.321448 -0.000007 8 35 0 -2.715626 -1.495958 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5430926 0.2576772 0.2007322 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 1679.9644397639 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= 6.79D-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_e.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000001 0.000001 -0.006210 Ang= 0.71 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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=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) = -7469.53755574 A.U. after 10 cycles NFock= 10 Conv=0.39D-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 0.001476582 -0.000906044 0.000009330 2 13 0.001673979 -0.001531272 -0.000012120 3 17 -0.000297462 0.000092705 -0.000212759 4 17 -0.000479148 0.000636051 0.000001297 5 35 -0.000541973 0.000183073 -0.000001162 6 17 -0.000310311 0.000092514 0.000215111 7 17 -0.001192804 0.001045608 -0.000001182 8 35 -0.000328863 0.000387364 0.000001484 ------------------------------------------------------------------- Cartesian Forces: Max 0.001673979 RMS 0.000712320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001463726 RMS 0.000506800 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 Update second derivatives using D2CorX and points 1 2 3 DE= -1.47D-03 DEPred=-1.65D-03 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 8.4853D-01 4.5870D-01 Trust test= 8.90D-01 RLast= 1.53D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.09966 0.12072 0.12950 0.13500 Eigenvalues --- 0.13516 0.13671 0.13735 0.13775 0.14595 Eigenvalues --- 0.14624 0.15815 0.16037 0.16311 0.17208 Eigenvalues --- 0.18854 0.25047 0.25703 RFO step: Lambda=-1.12095536D-04 EMin= 2.48372701D-03 Quartic linear search produced a step of -0.02020. Iteration 1 RMS(Cart)= 0.05110299 RMS(Int)= 0.00086365 Iteration 2 RMS(Cart)= 0.00096946 RMS(Int)= 0.00016638 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00016638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34571 0.00009 0.00015 -0.00003 0.00012 4.34583 R2 4.21013 0.00011 -0.00015 0.00112 0.00098 4.21111 R3 4.34604 0.00009 0.00015 -0.00009 0.00006 4.34610 R4 3.95239 0.00146 0.00263 0.00353 0.00615 3.95854 R5 4.33301 0.00045 -0.00020 0.00366 0.00346 4.33647 R6 3.95958 0.00033 -0.00008 0.00140 0.00132 3.96090 R7 4.33266 0.00046 -0.00020 0.00373 0.00354 4.33619 R8 4.21895 -0.00050 0.00080 -0.00771 -0.00691 4.21204 A1 1.92208 0.00043 -0.00020 0.00204 0.00191 1.92400 A2 1.58237 -0.00016 -0.00007 -0.00032 -0.00081 1.58157 A3 1.89473 0.00038 0.00003 0.00265 0.00276 1.89749 A4 1.92197 0.00043 -0.00021 0.00207 0.00194 1.92390 A5 2.16041 -0.00116 0.00031 -0.00701 -0.00670 2.15370 A6 1.89461 0.00039 0.00002 0.00268 0.00279 1.89739 A7 1.91548 -0.00060 0.00017 -0.00460 -0.00437 1.91111 A8 1.58847 -0.00033 0.00009 -0.00208 -0.00241 1.58606 A9 1.92202 0.00022 -0.00006 0.00202 0.00205 1.92406 A10 1.91561 -0.00061 0.00017 -0.00463 -0.00441 1.91120 A11 2.12516 0.00078 -0.00022 0.00518 0.00495 2.13011 A12 1.92215 0.00021 -0.00006 0.00199 0.00202 1.92417 A13 1.55607 0.00024 0.00000 0.00060 0.00009 1.55616 A14 1.55608 0.00024 0.00000 0.00060 0.00008 1.55616 D1 -1.96436 -0.00040 0.00052 -0.04560 -0.04502 -2.00938 D2 -0.01387 0.00007 0.00024 -0.04318 -0.04295 -0.05681 D3 1.90337 0.00048 0.00025 -0.04008 -0.03991 1.86346 D4 0.01387 -0.00007 -0.00024 0.04318 0.04295 0.05682 D5 1.96447 0.00040 -0.00052 0.04558 0.04499 2.00946 D6 -1.90348 -0.00047 -0.00025 0.04011 0.03993 -1.86355 D7 -1.93111 0.00081 -0.00049 0.04983 0.04939 -1.88172 D8 0.01391 -0.00007 -0.00024 0.04330 0.04304 0.05695 D9 1.96703 0.00006 -0.00028 0.04494 0.04458 2.01162 D10 -0.01391 0.00007 0.00024 -0.04330 -0.04303 -0.05694 D11 1.93099 -0.00080 0.00049 -0.04980 -0.04936 1.88164 D12 -1.96691 -0.00007 0.00029 -0.04496 -0.04460 -2.01152 Item Value Threshold Converged? Maximum Force 0.001464 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.120873 0.001800 NO RMS Displacement 0.051122 0.001200 NO Predicted change in Energy=-5.456410D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.021219 -0.004629 -0.000122 2 13 0 2.203651 -0.023641 0.000097 3 17 0 0.594469 -0.079501 -1.634942 4 17 0 3.136263 1.853464 0.000005 5 35 0 -2.205744 -1.892160 -0.000026 6 17 0 0.594453 -0.079500 1.634911 7 17 0 -1.889621 1.901658 -0.000020 8 35 0 3.369381 -1.923415 -0.000020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.224927 0.000000 3 Cl 2.299715 2.294763 0.000000 4 Cl 4.553808 2.096017 3.587495 0.000000 5 Br 2.228423 4.788959 3.714818 6.524318 0.000000 6 Cl 2.299855 2.294615 3.269853 3.587487 3.714816 7 Cl 2.094768 4.523456 3.573327 5.026115 3.806965 8 Br 4.791567 2.228916 3.711216 3.784067 5.575212 6 7 8 6 Cl 0.000000 7 Cl 3.573318 0.000000 8 Br 3.711233 6.502945 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 1.617528 0.432559 0.000105 2 13 0 -1.607394 0.426680 -0.000113 3 17 0 0.001548 0.364267 1.634925 4 17 0 -2.532353 2.307567 -0.000021 5 35 0 2.794356 -1.459779 0.000009 6 17 0 0.001564 0.364269 -1.634928 7 17 0 2.493685 2.335294 0.000003 8 35 0 -2.780850 -1.468332 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5491651 0.2532639 0.1988235 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 1677.2339659736 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= 6.77D-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_e.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000622 Ang= 0.07 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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=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) = -7469.53763787 A.U. after 11 cycles NFock= 11 Conv=0.33D-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 0.000919519 -0.000336331 0.000007712 2 13 0.000802270 -0.000439707 -0.000009252 3 17 -0.000302894 0.000191526 -0.000074826 4 17 -0.000381795 0.000310437 0.000000907 5 35 -0.000357034 0.000227905 -0.000000857 6 17 -0.000313362 0.000191159 0.000076088 7 17 -0.000545349 0.000185040 -0.000000929 8 35 0.000178646 -0.000330029 0.000001157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000919519 RMS 0.000351446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000832357 RMS 0.000317344 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.21D-05 DEPred=-5.46D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 8.4853D-01 4.6225D-01 Trust test= 1.51D+00 RLast= 1.54D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00172 0.08684 0.11771 0.12742 0.13512 Eigenvalues --- 0.13659 0.13667 0.13743 0.13979 0.14596 Eigenvalues --- 0.14648 0.15822 0.15843 0.16101 0.16610 Eigenvalues --- 0.17652 0.24832 0.25683 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.14515078D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85632 -0.85632 Iteration 1 RMS(Cart)= 0.05097594 RMS(Int)= 0.00091460 Iteration 2 RMS(Cart)= 0.00096719 RMS(Int)= 0.00028942 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00028942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34583 -0.00006 0.00010 -0.00151 -0.00141 4.34443 R2 4.21111 0.00000 0.00084 -0.00077 0.00007 4.21118 R3 4.34610 -0.00006 0.00005 -0.00157 -0.00152 4.34458 R4 3.95854 0.00039 0.00527 -0.00400 0.00127 3.95980 R5 4.33647 0.00031 0.00296 0.00216 0.00512 4.34160 R6 3.96090 0.00011 0.00113 -0.00006 0.00107 3.96197 R7 4.33619 0.00032 0.00303 0.00223 0.00525 4.34145 R8 4.21204 0.00037 -0.00591 0.00722 0.00130 4.21334 A1 1.92400 0.00036 0.00164 0.00209 0.00385 1.92784 A2 1.58157 -0.00005 -0.00069 0.00048 -0.00094 1.58062 A3 1.89749 0.00020 0.00236 0.00107 0.00358 1.90107 A4 1.92390 0.00036 0.00166 0.00211 0.00389 1.92780 A5 2.15370 -0.00083 -0.00574 -0.00512 -0.01087 2.14284 A6 1.89739 0.00021 0.00239 0.00109 0.00362 1.90102 A7 1.91111 -0.00046 -0.00375 -0.00333 -0.00702 1.90409 A8 1.58606 -0.00023 -0.00206 -0.00127 -0.00405 1.58201 A9 1.92406 0.00023 0.00175 0.00210 0.00403 1.92809 A10 1.91120 -0.00046 -0.00378 -0.00335 -0.00707 1.90413 A11 2.13011 0.00048 0.00424 0.00261 0.00684 2.13695 A12 1.92417 0.00023 0.00173 0.00208 0.00398 1.92815 A13 1.55616 0.00015 0.00008 0.00020 -0.00061 1.55555 A14 1.55616 0.00015 0.00007 0.00020 -0.00061 1.55555 D1 -2.00938 -0.00030 -0.03855 -0.00628 -0.04473 -2.05411 D2 -0.05681 0.00013 -0.03678 -0.00348 -0.04030 -0.09711 D3 1.86346 0.00035 -0.03417 -0.00200 -0.03630 1.82716 D4 0.05682 -0.00013 0.03678 0.00348 0.04030 0.09711 D5 2.00946 0.00030 0.03853 0.00626 0.04469 2.05416 D6 -1.86355 -0.00035 0.03420 0.00202 0.03634 -1.82721 D7 -1.88172 0.00052 0.04229 0.00803 0.05037 -1.83135 D8 0.05695 -0.00013 0.03685 0.00344 0.04024 0.09718 D9 2.01162 0.00006 0.03818 0.00552 0.04355 2.05517 D10 -0.05694 0.00013 -0.03685 -0.00344 -0.04024 -0.09718 D11 1.88164 -0.00051 -0.04226 -0.00801 -0.05033 1.83131 D12 -2.01152 -0.00006 -0.03820 -0.00554 -0.04360 -2.05511 Item Value Threshold Converged? Maximum Force 0.000832 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.128048 0.001800 NO RMS Displacement 0.051013 0.001200 NO Predicted change in Energy=-3.330758D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.016636 -0.007211 -0.000081 2 13 0 2.208575 -0.032532 0.000053 3 17 0 0.596226 -0.131588 -1.633628 4 17 0 3.068503 1.879585 0.000017 5 35 0 -2.268936 -1.850516 -0.000037 6 17 0 0.596205 -0.131588 1.633600 7 17 0 -1.836505 1.921177 -0.000032 8 35 0 3.434202 -1.895052 -0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.225310 0.000000 3 Cl 2.298972 2.297475 0.000000 4 Cl 4.499817 2.096586 3.581308 0.000000 5 Br 2.228459 4.832511 3.719205 6.511675 0.000000 6 Cl 2.299052 2.297395 3.267228 3.581294 3.719209 7 Cl 2.095438 4.492176 3.577801 4.905184 3.796401 8 Br 4.834656 2.229605 3.719223 3.792311 5.703312 6 7 8 6 Cl 0.000000 7 Cl 3.577803 0.000000 8 Br 3.719235 6.507222 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 1.614284 0.416509 0.000065 2 13 0 -1.611026 0.415364 -0.000069 3 17 0 0.000535 0.304224 1.633612 4 17 0 -2.456597 2.333874 -0.000034 5 35 0 2.852732 -1.436132 0.000020 6 17 0 0.000556 0.304225 -1.633616 7 17 0 2.448584 2.338696 0.000016 8 35 0 -2.850580 -1.437916 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5559585 0.2488092 0.1968808 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 1674.4243669626 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= 6.76D-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_e.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000001 0.001479 Ang= -0.17 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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=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) = -7469.53766511 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 0.000450672 -0.000250863 0.000004521 2 13 0.000253664 -0.000245379 -0.000004698 3 17 -0.000084622 0.000146818 0.000037068 4 17 -0.000113506 -0.000059373 0.000000334 5 35 -0.000104861 -0.000008045 -0.000000418 6 17 -0.000090735 0.000146501 -0.000036979 7 17 -0.000204582 0.000161796 -0.000000446 8 35 -0.000106030 0.000108544 0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450672 RMS 0.000154153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228927 RMS 0.000091389 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.72D-05 DEPred=-3.33D-05 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 8.4853D-01 4.4923D-01 Trust test= 8.18D-01 RLast= 1.50D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00276 0.07416 0.11254 0.12736 0.13236 Eigenvalues --- 0.13498 0.13543 0.13661 0.13695 0.14646 Eigenvalues --- 0.14690 0.15528 0.15836 0.16023 0.16610 Eigenvalues --- 0.17587 0.24826 0.25724 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.21183149D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78126 0.27111 -0.05237 Iteration 1 RMS(Cart)= 0.01580757 RMS(Int)= 0.00007995 Iteration 2 RMS(Cart)= 0.00009109 RMS(Int)= 0.00001200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34443 -0.00009 0.00031 -0.00073 -0.00041 4.34401 R2 4.21118 0.00007 0.00004 0.00045 0.00048 4.21166 R3 4.34458 -0.00009 0.00034 -0.00077 -0.00044 4.34414 R4 3.95980 0.00023 0.00005 0.00103 0.00107 3.96088 R5 4.34160 0.00002 -0.00094 0.00098 0.00004 4.34164 R6 3.96197 -0.00010 -0.00017 -0.00010 -0.00027 3.96171 R7 4.34145 0.00002 -0.00096 0.00103 0.00007 4.34151 R8 4.21334 -0.00015 -0.00065 -0.00075 -0.00139 4.21195 A1 1.92784 0.00008 -0.00074 0.00082 0.00009 1.92793 A2 1.58062 0.00004 0.00016 0.00066 0.00079 1.58142 A3 1.90107 0.00004 -0.00064 0.00078 0.00014 1.90121 A4 1.92780 0.00008 -0.00075 0.00084 0.00010 1.92789 A5 2.14284 -0.00020 0.00203 -0.00282 -0.00080 2.14204 A6 1.90102 0.00004 -0.00065 0.00079 0.00015 1.90116 A7 1.90409 -0.00011 0.00131 -0.00180 -0.00049 1.90360 A8 1.58201 -0.00001 0.00076 -0.00016 0.00057 1.58258 A9 1.92809 0.00004 -0.00077 0.00086 0.00008 1.92818 A10 1.90413 -0.00011 0.00132 -0.00182 -0.00049 1.90364 A11 2.13695 0.00010 -0.00124 0.00154 0.00030 2.13726 A12 1.92815 0.00004 -0.00076 0.00083 0.00007 1.92823 A13 1.55555 -0.00001 0.00014 0.00050 0.00060 1.55615 A14 1.55555 -0.00001 0.00014 0.00050 0.00060 1.55615 D1 -2.05411 -0.00003 0.00743 0.00635 0.01378 -2.04033 D2 -0.09711 0.00009 0.00657 0.00765 0.01422 -0.08289 D3 1.82716 0.00015 0.00585 0.00884 0.01469 1.84185 D4 0.09711 -0.00009 -0.00657 -0.00765 -0.01422 0.08289 D5 2.05416 0.00003 -0.00742 -0.00636 -0.01379 2.04037 D6 -1.82721 -0.00015 -0.00586 -0.00883 -0.01469 -1.84189 D7 -1.83135 0.00004 -0.00843 -0.00544 -0.01387 -1.84521 D8 0.09718 -0.00009 -0.00655 -0.00770 -0.01424 0.08294 D9 2.05517 -0.00004 -0.00719 -0.00672 -0.01392 2.04125 D10 -0.09718 0.00009 0.00655 0.00770 0.01424 -0.08294 D11 1.83131 -0.00004 0.00842 0.00545 0.01387 1.84518 D12 -2.05511 0.00004 0.00720 0.00670 0.01391 -2.04121 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.038407 0.001800 NO RMS Displacement 0.015808 0.001200 NO Predicted change in Energy=-4.990332D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.016636 -0.006088 -0.000075 2 13 0 2.209423 -0.031754 0.000046 3 17 0 0.596590 -0.114243 -1.634110 4 17 0 3.087738 1.871833 0.000015 5 35 0 -2.251238 -1.861599 -0.000040 6 17 0 0.596565 -0.114246 1.634081 7 17 0 -1.856829 1.914150 -0.000031 8 35 0 3.416021 -1.905779 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.226161 0.000000 3 Cl 2.298753 2.297499 0.000000 4 Cl 4.513587 2.096445 3.580598 0.000000 5 Br 2.228714 4.821393 3.719350 6.514843 0.000000 6 Cl 2.298821 2.297430 3.268191 3.580590 3.719351 7 Cl 2.096005 4.507876 3.578248 4.944748 3.796293 8 Br 4.822580 2.228867 3.718750 3.791850 5.667431 6 7 8 6 Cl 0.000000 7 Cl 3.578247 0.000000 8 Br 3.718757 6.511129 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 1.614265 0.419966 0.000059 2 13 0 -1.611896 0.418696 -0.000062 3 17 0 0.000267 0.324013 1.634094 4 17 0 -2.475790 2.328871 -0.000031 5 35 0 2.834800 -1.444829 0.000024 6 17 0 0.000292 0.324010 -1.634097 7 17 0 2.468955 2.333795 0.000014 8 35 0 -2.832631 -1.446151 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5539145 0.2499291 0.1973395 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 1674.9450105409 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= 6.76D-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_e.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000033 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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=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) = -7469.53767134 A.U. after 9 cycles NFock= 9 Conv=0.28D-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 0.000299179 -0.000088499 0.000003869 2 13 0.000122497 -0.000044355 -0.000004032 3 17 -0.000087444 0.000070130 0.000052660 4 17 -0.000083076 -0.000000808 0.000000338 5 35 -0.000065325 0.000037132 -0.000000380 6 17 -0.000092589 0.000069947 -0.000052524 7 17 -0.000112194 0.000021084 -0.000000418 8 35 0.000018952 -0.000064633 0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299179 RMS 0.000085641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166223 RMS 0.000061090 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.23D-06 DEPred=-4.99D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.90D-02 DXNew= 8.4853D-01 1.4698D-01 Trust test= 1.25D+00 RLast= 4.90D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00239 0.05490 0.11014 0.12770 0.13519 Eigenvalues --- 0.13559 0.13593 0.13678 0.13708 0.14477 Eigenvalues --- 0.14673 0.15465 0.15831 0.16056 0.16588 Eigenvalues --- 0.17560 0.24843 0.25682 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.25996570D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.88117 -0.62851 -0.37824 0.12559 Iteration 1 RMS(Cart)= 0.00778943 RMS(Int)= 0.00002571 Iteration 2 RMS(Cart)= 0.00002380 RMS(Int)= 0.00001440 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34401 -0.00008 -0.00073 -0.00051 -0.00124 4.34278 R2 4.21166 0.00001 0.00032 -0.00012 0.00020 4.21186 R3 4.34414 -0.00009 -0.00077 -0.00052 -0.00130 4.34284 R4 3.96088 0.00006 0.00049 0.00010 0.00059 3.96146 R5 4.34164 0.00002 0.00090 -0.00018 0.00072 4.34236 R6 3.96171 -0.00004 -0.00013 -0.00001 -0.00014 3.96156 R7 4.34151 0.00003 0.00094 -0.00016 0.00078 4.34229 R8 4.21195 0.00006 -0.00003 0.00007 0.00004 4.21198 A1 1.92793 0.00006 0.00081 -0.00007 0.00073 1.92867 A2 1.58142 0.00001 0.00056 0.00004 0.00063 1.58205 A3 1.90121 0.00004 0.00068 0.00014 0.00081 1.90202 A4 1.92789 0.00006 0.00083 -0.00007 0.00075 1.92864 A5 2.14204 -0.00017 -0.00261 -0.00013 -0.00273 2.13930 A6 1.90116 0.00004 0.00069 0.00015 0.00083 1.90199 A7 1.90360 -0.00008 -0.00165 0.00009 -0.00157 1.90203 A8 1.58258 -0.00004 -0.00022 -0.00012 -0.00031 1.58227 A9 1.92818 0.00003 0.00084 -0.00015 0.00068 1.92885 A10 1.90364 -0.00008 -0.00166 0.00008 -0.00158 1.90205 A11 2.13726 0.00009 0.00137 0.00017 0.00155 2.13880 A12 1.92823 0.00003 0.00082 -0.00016 0.00065 1.92888 A13 1.55615 0.00002 0.00037 0.00004 0.00045 1.55660 A14 1.55615 0.00002 0.00037 0.00004 0.00045 1.55660 D1 -2.04033 -0.00004 0.00649 0.00000 0.00648 -2.03384 D2 -0.08289 0.00004 0.00775 -0.00007 0.00767 -0.07521 D3 1.84185 0.00010 0.00879 0.00011 0.00891 1.85076 D4 0.08289 -0.00004 -0.00775 0.00007 -0.00768 0.07521 D5 2.04037 0.00004 -0.00651 0.00000 -0.00650 2.03386 D6 -1.84189 -0.00010 -0.00877 -0.00011 -0.00889 -1.85078 D7 -1.84521 0.00007 -0.00569 0.00001 -0.00569 -1.85090 D8 0.08294 -0.00004 -0.00779 0.00007 -0.00772 0.07522 D9 2.04125 -0.00002 -0.00686 -0.00018 -0.00703 2.03422 D10 -0.08294 0.00004 0.00779 -0.00007 0.00771 -0.07522 D11 1.84518 -0.00007 0.00570 -0.00001 0.00570 1.85088 D12 -2.04121 0.00002 0.00684 0.00017 0.00700 -2.03420 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.021872 0.001800 NO RMS Displacement 0.007789 0.001200 NO Predicted change in Energy=-1.475130D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.015659 -0.005303 -0.000056 2 13 0 2.210931 -0.032226 0.000026 3 17 0 0.597111 -0.105218 -1.634143 4 17 0 3.095729 1.868273 0.000015 5 35 0 -2.243362 -1.865515 -0.000048 6 17 0 0.597080 -0.105226 1.634112 7 17 0 -1.868403 1.909734 -0.000032 8 35 0 3.408207 -1.912243 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.226703 0.000000 3 Cl 2.298098 2.297880 0.000000 4 Cl 4.518163 2.096369 3.578858 0.000000 5 Br 2.228821 4.816812 3.719839 6.515141 0.000000 6 Cl 2.298133 2.297843 3.268255 3.578858 3.719839 7 Cl 2.096316 4.517984 3.578982 4.964305 3.793825 8 Br 4.817365 2.228886 3.719952 3.793408 5.651762 6 7 8 6 Cl 0.000000 7 Cl 3.578980 0.000000 8 Br 3.719952 6.515376 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 1.613568 0.420682 0.000040 2 13 0 -1.613134 0.420606 -0.000042 3 17 0 0.000022 0.334189 1.634127 4 17 0 -2.482089 2.328400 -0.000030 5 35 0 2.825751 -1.449681 0.000032 6 17 0 0.000054 0.334180 -1.634128 7 17 0 2.482216 2.328558 0.000016 8 35 0 -2.826011 -1.449385 -0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5530381 0.2503694 0.1975034 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 1675.0850166290 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= 6.76D-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_e.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000328 Ang= -0.04 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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=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) = -7469.53767296 A.U. after 8 cycles NFock= 8 Conv=0.38D-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 0.000067354 0.000022604 0.000002068 2 13 0.000001906 0.000030165 -0.000002124 3 17 -0.000019363 -0.000014234 0.000029361 4 17 -0.000000762 -0.000004432 0.000000220 5 35 -0.000011839 -0.000007822 -0.000000217 6 17 -0.000022024 -0.000014259 -0.000029284 7 17 -0.000009504 -0.000005288 -0.000000249 8 35 -0.000005769 -0.000006732 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067354 RMS 0.000019763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032957 RMS 0.000011200 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.62D-06 DEPred=-1.48D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 8.4853D-01 7.7464D-02 Trust test= 1.10D+00 RLast= 2.58D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.04973 0.10855 0.12793 0.13495 Eigenvalues --- 0.13534 0.13553 0.13693 0.13711 0.14498 Eigenvalues --- 0.14664 0.15525 0.15829 0.16065 0.16685 Eigenvalues --- 0.17537 0.24821 0.25668 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.22285421D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.51146 -1.00996 0.37561 0.19775 -0.07485 Iteration 1 RMS(Cart)= 0.00158699 RMS(Int)= 0.00000894 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34278 -0.00003 -0.00025 -0.00009 -0.00034 4.34244 R2 4.21186 0.00001 -0.00007 0.00024 0.00017 4.21203 R3 4.34284 -0.00003 -0.00026 -0.00010 -0.00036 4.34248 R4 3.96146 0.00000 0.00007 -0.00007 0.00000 3.96146 R5 4.34236 -0.00001 -0.00003 0.00001 -0.00002 4.34235 R6 3.96156 0.00000 0.00003 -0.00005 -0.00002 3.96154 R7 4.34229 -0.00001 -0.00001 0.00002 0.00001 4.34230 R8 4.21198 0.00000 0.00004 -0.00004 -0.00001 4.21198 A1 1.92867 0.00000 0.00000 0.00002 0.00002 1.92869 A2 1.58205 0.00000 -0.00002 0.00004 0.00000 1.58205 A3 1.90202 0.00001 0.00011 0.00002 0.00014 1.90215 A4 1.92864 0.00000 0.00000 0.00002 0.00003 1.92868 A5 2.13930 -0.00002 -0.00017 -0.00009 -0.00026 2.13905 A6 1.90199 0.00001 0.00012 0.00002 0.00014 1.90214 A7 1.90203 0.00001 -0.00002 0.00005 0.00003 1.90206 A8 1.58227 -0.00001 -0.00013 -0.00001 -0.00016 1.58211 A9 1.92885 -0.00001 -0.00004 -0.00003 -0.00007 1.92879 A10 1.90205 0.00001 -0.00003 0.00005 0.00002 1.90208 A11 2.13880 0.00001 0.00017 -0.00002 0.00015 2.13896 A12 1.92888 -0.00001 -0.00004 -0.00004 -0.00007 1.92880 A13 1.55660 0.00000 0.00001 -0.00002 -0.00004 1.55657 A14 1.55660 0.00000 0.00001 -0.00002 -0.00004 1.55657 D1 -2.03384 -0.00001 -0.00143 -0.00011 -0.00153 -2.03537 D2 -0.07521 -0.00001 -0.00143 -0.00006 -0.00149 -0.07671 D3 1.85076 0.00001 -0.00129 -0.00002 -0.00132 1.84944 D4 0.07521 0.00001 0.00143 0.00006 0.00149 0.07671 D5 2.03386 0.00001 0.00142 0.00010 0.00152 2.03539 D6 -1.85078 -0.00001 0.00130 0.00002 0.00133 -1.84946 D7 -1.85090 0.00000 0.00151 0.00000 0.00152 -1.84938 D8 0.07522 0.00001 0.00143 0.00006 0.00149 0.07671 D9 2.03422 -0.00001 0.00133 0.00001 0.00133 2.03556 D10 -0.07522 -0.00001 -0.00143 -0.00006 -0.00149 -0.07671 D11 1.85088 0.00000 -0.00151 0.00000 -0.00151 1.84937 D12 -2.03420 0.00001 -0.00133 -0.00001 -0.00134 -2.03554 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003740 0.001800 NO RMS Displacement 0.001587 0.001200 NO Predicted change in Energy=-1.617662D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.015428 -0.005384 -0.000048 2 13 0 2.210971 -0.032297 0.000019 3 17 0 0.597105 -0.107002 -1.634014 4 17 0 3.093750 1.869129 0.000016 5 35 0 -2.245233 -1.864312 -0.000049 6 17 0 0.597070 -0.107010 1.633984 7 17 0 -1.866547 1.910377 -0.000034 8 35 0 3.409946 -1.911226 0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.226511 0.000000 3 Cl 2.297919 2.297870 0.000000 4 Cl 4.516541 2.096359 3.578880 0.000000 5 Br 2.228909 4.818094 3.719793 6.514854 0.000000 6 Cl 2.297943 2.297846 3.267998 3.578880 3.719794 7 Cl 2.096316 4.516651 3.579006 4.960468 3.793637 8 Br 4.818316 2.228882 3.719857 3.793556 5.655374 6 7 8 6 Cl 0.000000 7 Cl 3.579005 0.000000 8 Br 3.719857 6.515062 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 1.613316 0.420344 0.000032 2 13 0 -1.613195 0.420300 -0.000035 3 17 0 -0.000006 0.332158 1.633998 4 17 0 -2.480108 2.329011 -0.000032 5 35 0 2.827598 -1.448762 0.000034 6 17 0 0.000028 0.332149 -1.634000 7 17 0 2.480360 2.328950 0.000018 8 35 0 -2.827776 -1.448579 -0.000025 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5532611 0.2502579 0.1974579 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 1675.0497537697 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= 6.76D-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_e.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 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) = -7469.53767300 A.U. after 6 cycles NFock= 6 Conv=0.43D-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 0.000015217 -0.000005043 0.000001363 2 13 -0.000000450 0.000018440 -0.000001431 3 17 -0.000005595 -0.000004202 0.000002467 4 17 0.000001810 -0.000007552 0.000000153 5 35 0.000003077 0.000005785 -0.000000144 6 17 -0.000007355 -0.000004218 -0.000002398 7 17 -0.000004363 -0.000000294 -0.000000165 8 35 -0.000002341 -0.000002918 0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018440 RMS 0.000006022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008163 RMS 0.000004458 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.52D-08 DEPred=-1.62D-08 R= 2.17D+00 Trust test= 2.17D+00 RLast= 5.06D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00242 0.05013 0.08727 0.12032 0.13022 Eigenvalues --- 0.13283 0.13534 0.13550 0.13694 0.13709 Eigenvalues --- 0.14666 0.15319 0.15830 0.15921 0.16368 Eigenvalues --- 0.17453 0.24870 0.25666 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.20839959D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.21330 -0.14943 -0.09148 0.00954 0.01807 Iteration 1 RMS(Cart)= 0.00065398 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34244 -0.00001 -0.00011 0.00000 -0.00011 4.34232 R2 4.21203 -0.00001 0.00003 -0.00007 -0.00004 4.21199 R3 4.34248 -0.00001 -0.00012 -0.00001 -0.00013 4.34235 R4 3.96146 0.00000 -0.00001 0.00004 0.00002 3.96149 R5 4.34235 0.00000 -0.00005 0.00003 -0.00002 4.34232 R6 3.96154 -0.00001 -0.00003 -0.00001 -0.00004 3.96151 R7 4.34230 0.00000 -0.00005 0.00004 -0.00001 4.34229 R8 4.21198 0.00000 0.00002 0.00001 0.00002 4.21200 A1 1.92869 0.00000 -0.00002 -0.00001 -0.00003 1.92866 A2 1.58205 0.00000 0.00004 0.00002 0.00006 1.58211 A3 1.90215 0.00000 0.00001 0.00002 0.00003 1.90219 A4 1.92868 0.00000 -0.00002 0.00000 -0.00002 1.92865 A5 2.13905 0.00000 -0.00001 -0.00004 -0.00005 2.13900 A6 1.90214 0.00000 0.00001 0.00002 0.00004 1.90218 A7 1.90206 0.00001 0.00005 0.00004 0.00008 1.90214 A8 1.58211 0.00000 0.00000 0.00001 0.00001 1.58212 A9 1.92879 -0.00001 -0.00005 -0.00003 -0.00008 1.92871 A10 1.90208 0.00001 0.00004 0.00003 0.00008 1.90216 A11 2.13896 0.00000 0.00000 0.00000 0.00000 2.13895 A12 1.92880 -0.00001 -0.00005 -0.00004 -0.00008 1.92872 A13 1.55657 0.00000 0.00002 -0.00002 0.00000 1.55657 A14 1.55657 0.00000 0.00002 -0.00002 0.00000 1.55657 D1 -2.03537 0.00000 0.00052 -0.00002 0.00049 -2.03488 D2 -0.07671 0.00000 0.00051 -0.00002 0.00049 -0.07622 D3 1.84944 0.00000 0.00054 0.00002 0.00055 1.85000 D4 0.07671 0.00000 -0.00051 0.00002 -0.00049 0.07622 D5 2.03539 0.00000 -0.00052 0.00002 -0.00050 2.03489 D6 -1.84946 0.00000 -0.00054 -0.00001 -0.00055 -1.85001 D7 -1.84938 -0.00001 -0.00057 -0.00002 -0.00059 -1.84997 D8 0.07671 0.00000 -0.00051 0.00002 -0.00049 0.07622 D9 2.03556 0.00000 -0.00057 -0.00002 -0.00059 2.03497 D10 -0.07671 0.00000 0.00051 -0.00002 0.00049 -0.07622 D11 1.84937 0.00001 0.00057 0.00003 0.00059 1.84997 D12 -2.03554 0.00000 0.00057 0.00002 0.00058 -2.03496 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001599 0.001800 YES RMS Displacement 0.000654 0.001200 YES Predicted change in Energy=-4.901837D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2979 -DE/DX = 0.0 ! ! R2 R(1,5) 2.2289 -DE/DX = 0.0 ! ! R3 R(1,6) 2.2979 -DE/DX = 0.0 ! ! R4 R(1,7) 2.0963 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2979 -DE/DX = 0.0 ! ! R6 R(2,4) 2.0964 -DE/DX = 0.0 ! ! R7 R(2,6) 2.2978 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2289 -DE/DX = 0.0 ! ! A1 A(3,1,5) 110.5058 -DE/DX = 0.0 ! ! A2 A(3,1,6) 90.6447 -DE/DX = 0.0 ! ! A3 A(3,1,7) 108.9854 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.505 -DE/DX = 0.0 ! ! A5 A(5,1,7) 122.5585 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.9845 -DE/DX = 0.0 ! ! A7 A(3,2,4) 108.9801 -DE/DX = 0.0 ! ! A8 A(3,2,6) 90.6484 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.5114 -DE/DX = 0.0 ! ! A10 A(4,2,6) 108.981 -DE/DX = 0.0 ! ! A11 A(4,2,8) 122.5533 -DE/DX = 0.0 ! ! A12 A(6,2,8) 110.5123 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.1847 -DE/DX = 0.0 ! ! A14 A(1,6,2) 89.1847 -DE/DX = 0.0 ! ! D1 D(5,1,3,2) -116.6182 -DE/DX = 0.0 ! ! D2 D(6,1,3,2) -4.3949 -DE/DX = 0.0 ! ! D3 D(7,1,3,2) 105.9652 -DE/DX = 0.0 ! ! D4 D(3,1,6,2) 4.3949 -DE/DX = 0.0 ! ! D5 D(5,1,6,2) 116.6191 -DE/DX = 0.0 ! ! D6 D(7,1,6,2) -105.9661 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -105.9619 -DE/DX = 0.0 ! ! D8 D(6,2,3,1) 4.3951 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) 116.6288 -DE/DX = 0.0 ! ! D10 D(3,2,6,1) -4.395 -DE/DX = 0.0 ! ! D11 D(4,2,6,1) 105.9611 -DE/DX = 0.0 ! ! D12 D(8,2,6,1) -116.6279 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.015428 -0.005384 -0.000048 2 13 0 2.210971 -0.032297 0.000019 3 17 0 0.597105 -0.107002 -1.634014 4 17 0 3.093750 1.869129 0.000016 5 35 0 -2.245233 -1.864312 -0.000049 6 17 0 0.597070 -0.107010 1.633984 7 17 0 -1.866547 1.910377 -0.000034 8 35 0 3.409946 -1.911226 0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.226511 0.000000 3 Cl 2.297919 2.297870 0.000000 4 Cl 4.516541 2.096359 3.578880 0.000000 5 Br 2.228909 4.818094 3.719793 6.514854 0.000000 6 Cl 2.297943 2.297846 3.267998 3.578880 3.719794 7 Cl 2.096316 4.516651 3.579006 4.960468 3.793637 8 Br 4.818316 2.228882 3.719857 3.793556 5.655374 6 7 8 6 Cl 0.000000 7 Cl 3.579005 0.000000 8 Br 3.719857 6.515062 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 1.613316 0.420344 0.000032 2 13 0 -1.613195 0.420300 -0.000035 3 17 0 -0.000006 0.332158 1.633998 4 17 0 -2.480108 2.329011 -0.000032 5 35 0 2.827598 -1.448762 0.000034 6 17 0 0.000028 0.332149 -1.634000 7 17 0 2.480360 2.328950 0.000018 8 35 0 -2.827776 -1.448579 -0.000025 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5532611 0.2502579 0.1974579 ********************************************************************** 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 -- -482.92900-482.92888-101.60405-101.60405-101.54975 Alpha occ. eigenvalues -- -101.54973 -61.89196 -61.89086 -56.40828 -56.40825 Alpha occ. eigenvalues -- -56.40649 -56.40644 -56.40641 -56.40640 -56.16932 Alpha occ. eigenvalues -- -56.16931 -9.52443 -9.52440 -9.46838 -9.46835 Alpha occ. eigenvalues -- -8.60088 -8.60053 -7.28316 -7.28313 -7.28242 Alpha occ. eigenvalues -- -7.28241 -7.27892 -7.27889 -7.22875 -7.22873 Alpha occ. eigenvalues -- -7.22412 -7.22410 -7.22393 -7.22391 -6.54970 Alpha occ. eigenvalues -- -6.54970 -6.54309 -6.54309 -6.54283 -6.54283 Alpha occ. eigenvalues -- -4.24704 -4.24703 -2.80158 -2.80157 -2.80079 Alpha occ. eigenvalues -- -2.80075 -2.79891 -2.79889 -2.66618 -2.66617 Alpha occ. eigenvalues -- -2.66422 -2.66422 -2.66401 -2.66401 -2.65874 Alpha occ. eigenvalues -- -2.65873 -2.65873 -2.65873 -0.90344 -0.88084 Alpha occ. eigenvalues -- -0.83087 -0.82930 -0.78342 -0.78265 -0.50460 Alpha occ. eigenvalues -- -0.50295 -0.45675 -0.42993 -0.42176 -0.40740 Alpha occ. eigenvalues -- -0.40604 -0.39467 -0.38644 -0.37079 -0.34868 Alpha occ. eigenvalues -- -0.34769 -0.34454 -0.34407 -0.32268 -0.32266 Alpha occ. eigenvalues -- -0.31974 -0.31823 Alpha virt. eigenvalues -- -0.05291 -0.03721 -0.02562 0.01809 0.02265 Alpha virt. eigenvalues -- 0.03194 0.03593 0.05697 0.08103 0.11863 Alpha virt. eigenvalues -- 0.12840 0.14890 0.14953 0.17312 0.17700 Alpha virt. eigenvalues -- 0.19317 0.26175 0.29398 0.29772 0.31336 Alpha virt. eigenvalues -- 0.31790 0.32823 0.34119 0.36549 0.37499 Alpha virt. eigenvalues -- 0.38650 0.38876 0.41351 0.41815 0.43362 Alpha virt. eigenvalues -- 0.44215 0.44284 0.44670 0.46509 0.46564 Alpha virt. eigenvalues -- 0.47786 0.50239 0.51810 0.52823 0.54318 Alpha virt. eigenvalues -- 0.54426 0.54479 0.55365 0.55781 0.56269 Alpha virt. eigenvalues -- 0.57633 0.57730 0.61215 0.61443 0.64252 Alpha virt. eigenvalues -- 0.64748 0.65135 0.65436 0.65887 0.67014 Alpha virt. eigenvalues -- 0.70794 0.72534 0.75470 0.80658 0.82531 Alpha virt. eigenvalues -- 0.84778 0.85304 0.86406 0.86548 0.86876 Alpha virt. eigenvalues -- 0.89633 0.90071 0.91723 0.96129 0.96289 Alpha virt. eigenvalues -- 0.96551 0.96751 1.01157 1.02276 1.09200 Alpha virt. eigenvalues -- 1.09714 1.10415 1.15165 1.26193 1.26504 Alpha virt. eigenvalues -- 1.67526 1.73087 2.04454 2.05011 4.20711 Alpha virt. eigenvalues -- 4.23712 4.27666 4.27956 8.73296 8.79567 Alpha virt. eigenvalues -- 75.69434 76.89700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.273754 -0.033628 0.196877 -0.003889 0.465830 0.196867 2 Al -0.033628 11.273764 0.196884 0.414357 -0.003724 0.196894 3 Cl 0.196877 0.196884 16.892183 -0.019349 -0.019166 -0.048822 4 Cl -0.003889 0.414357 -0.019349 16.839589 -0.000003 -0.019349 5 Br 0.465830 -0.003724 -0.019166 -0.000003 34.733710 -0.019166 6 Cl 0.196867 0.196894 -0.048822 -0.019349 -0.019166 16.892183 7 Cl 0.414367 -0.003889 -0.019342 -0.000013 -0.017675 -0.019342 8 Br -0.003725 0.465839 -0.019162 -0.017679 -0.000016 -0.019162 7 8 1 Al 0.414367 -0.003725 2 Al -0.003889 0.465839 3 Cl -0.019342 -0.019162 4 Cl -0.000013 -0.017679 5 Br -0.017675 -0.000016 6 Cl -0.019342 -0.019162 7 Cl 16.839511 -0.000003 8 Br -0.000003 34.733685 Mulliken charges: 1 1 Al 0.493547 2 Al 0.493505 3 Cl -0.160103 4 Cl -0.193665 5 Br -0.139789 6 Cl -0.160103 7 Cl -0.193614 8 Br -0.139777 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493547 2 Al 0.493505 3 Cl -0.160103 4 Cl -0.193665 5 Br -0.139789 6 Cl -0.160103 7 Cl -0.193614 8 Br -0.139777 Electronic spatial extent (au): = 4781.9134 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0008 Y= -1.1406 Z= 0.0000 Tot= 1.1406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.8313 YY= -118.5411 ZZ= -108.9164 XY= 0.0019 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4017 YY= -3.1115 ZZ= 6.5132 XY= 0.0019 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0026 YYY= -93.1311 ZZZ= 0.0002 XYY= 0.0022 XXY= -39.5842 XXZ= 0.0001 XZZ= -0.0008 YZZ= -23.7905 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3265.3915 YYYY= -1459.5316 ZZZZ= -523.6538 XXXY= 0.0101 XXXZ= -0.0164 YYYX= 0.0015 YYYZ= 0.0014 ZZZX= -0.0151 ZZZY= 0.0015 XXYY= -788.2937 XXZZ= -610.6804 YYZZ= -336.8405 XXYZ= 0.0005 YYXZ= -0.0057 ZZXY= -0.0005 N-N= 1.675049753770D+03 E-N=-2.114622620701D+04 KE= 7.430276002805D+03 1|1| IMPERIAL COLLEGE-SKCH-232A-004|FOpt|RB3LYP|6-31G(d,p)|Al2Br2Cl4|M Z5717|15-May-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity int egral=grid=ultrafine||isomer e trial 0||0,1|Al,-1.0154279368,-0.005383 5511,-0.0000481925|Al,2.2109706907,-0.0322969673,0.0000190573|Cl,0.597 1045948,-0.1070017367,-1.634013926|Cl,3.0937498323,1.8691288714,0.0000 162059|Br,-2.2452329445,-1.8643123592,-0.0000494638|Cl,0.5970704888,-0 .1070101239,1.6339838958|Cl,-1.8665469917,1.9103770546,-0.0000340163|B r,3.4099461865,-1.9112261478,0.0000093297||Version=EM64W-G09RevD.01|St ate=1-A|HF=-7469.537673|RMSD=4.263e-009|RMSF=6.022e-006|Dipole=-0.0040 329,-0.4487254,-0.0000009|Quadrupole=-2.5290953,-2.3132879,4.8423832,0 .0004127,0.0000163,-0.0000209|PG=C01 [X(Al2Br2Cl4)]||@ O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 3 minutes 48.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed May 15 16:48:20 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_e.chk" ---------------- isomer e trial 0 ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,-1.0154279368,-0.0053835511,-0.0000481925 Al,0,2.2109706907,-0.0322969673,0.0000190573 Cl,0,0.5971045948,-0.1070017367,-1.634013926 Cl,0,3.0937498323,1.8691288714,0.0000162059 Br,0,-2.2452329445,-1.8643123592,-0.0000494638 Cl,0,0.5970704888,-0.1070101239,1.6339838958 Cl,0,-1.8665469917,1.9103770546,-0.0000340163 Br,0,3.4099461865,-1.9112261478,0.0000093297 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2979 calculate D2E/DX2 analytically ! ! R2 R(1,5) 2.2289 calculate D2E/DX2 analytically ! ! R3 R(1,6) 2.2979 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.0963 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.2979 calculate D2E/DX2 analytically ! ! R6 R(2,4) 2.0964 calculate D2E/DX2 analytically ! ! R7 R(2,6) 2.2978 calculate D2E/DX2 analytically ! ! R8 R(2,8) 2.2289 calculate D2E/DX2 analytically ! ! A1 A(3,1,5) 110.5058 calculate D2E/DX2 analytically ! ! A2 A(3,1,6) 90.6447 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 108.9854 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 110.505 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 122.5585 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 108.9845 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 108.9801 calculate D2E/DX2 analytically ! ! A8 A(3,2,6) 90.6484 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 110.5114 calculate D2E/DX2 analytically ! ! A10 A(4,2,6) 108.981 calculate D2E/DX2 analytically ! ! A11 A(4,2,8) 122.5533 calculate D2E/DX2 analytically ! ! A12 A(6,2,8) 110.5123 calculate D2E/DX2 analytically ! ! A13 A(1,3,2) 89.1847 calculate D2E/DX2 analytically ! ! A14 A(1,6,2) 89.1847 calculate D2E/DX2 analytically ! ! D1 D(5,1,3,2) -116.6182 calculate D2E/DX2 analytically ! ! D2 D(6,1,3,2) -4.3949 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,2) 105.9652 calculate D2E/DX2 analytically ! ! D4 D(3,1,6,2) 4.3949 calculate D2E/DX2 analytically ! ! D5 D(5,1,6,2) 116.6191 calculate D2E/DX2 analytically ! ! D6 D(7,1,6,2) -105.9661 calculate D2E/DX2 analytically ! ! D7 D(4,2,3,1) -105.9619 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,1) 4.3951 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,1) 116.6288 calculate D2E/DX2 analytically ! ! D10 D(3,2,6,1) -4.395 calculate D2E/DX2 analytically ! ! D11 D(4,2,6,1) 105.9611 calculate D2E/DX2 analytically ! ! D12 D(8,2,6,1) -116.6279 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 -1.015428 -0.005384 -0.000048 2 13 0 2.210971 -0.032297 0.000019 3 17 0 0.597105 -0.107002 -1.634014 4 17 0 3.093750 1.869129 0.000016 5 35 0 -2.245233 -1.864312 -0.000049 6 17 0 0.597070 -0.107010 1.633984 7 17 0 -1.866547 1.910377 -0.000034 8 35 0 3.409946 -1.911226 0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.226511 0.000000 3 Cl 2.297919 2.297870 0.000000 4 Cl 4.516541 2.096359 3.578880 0.000000 5 Br 2.228909 4.818094 3.719793 6.514854 0.000000 6 Cl 2.297943 2.297846 3.267998 3.578880 3.719794 7 Cl 2.096316 4.516651 3.579006 4.960468 3.793637 8 Br 4.818316 2.228882 3.719857 3.793556 5.655374 6 7 8 6 Cl 0.000000 7 Cl 3.579005 0.000000 8 Br 3.719857 6.515062 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 1.613316 0.420344 0.000032 2 13 0 -1.613195 0.420300 -0.000035 3 17 0 -0.000006 0.332158 1.633998 4 17 0 -2.480108 2.329011 -0.000032 5 35 0 2.827598 -1.448762 0.000034 6 17 0 0.000028 0.332149 -1.634000 7 17 0 2.480360 2.328950 0.000018 8 35 0 -2.827776 -1.448579 -0.000025 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5532611 0.2502579 0.1974579 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 1675.0497537697 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= 6.76D-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_e.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) = -7469.53767300 A.U. after 1 cycles NFock= 1 Conv=0.18D-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 0.14169475D+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=118591359. 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= 1.09D+02 4.19D+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= 1.19D+01 6.87D-01. 24 vectors produced by pass 2 Test12= 2.79D-14 3.70D-09 XBig12= 3.34D-01 1.34D-01. 24 vectors produced by pass 3 Test12= 2.79D-14 3.70D-09 XBig12= 1.09D-02 1.81D-02. 24 vectors produced by pass 4 Test12= 2.79D-14 3.70D-09 XBig12= 3.67D-05 1.36D-03. 24 vectors produced by pass 5 Test12= 2.79D-14 3.70D-09 XBig12= 1.07D-07 6.41D-05. 11 vectors produced by pass 6 Test12= 2.79D-14 3.70D-09 XBig12= 2.70D-10 4.18D-06. 3 vectors produced by pass 7 Test12= 2.79D-14 3.70D-09 XBig12= 4.54D-13 1.30D-07. 1 vectors produced by pass 8 Test12= 2.79D-14 3.70D-09 XBig12= 6.87D-16 5.29D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 159 with 27 vectors. Isotropic polarizability for W= 0.000000 110.99 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 -- -482.92900-482.92888-101.60405-101.60405-101.54975 Alpha occ. eigenvalues -- -101.54973 -61.89196 -61.89086 -56.40828 -56.40825 Alpha occ. eigenvalues -- -56.40649 -56.40644 -56.40641 -56.40640 -56.16932 Alpha occ. eigenvalues -- -56.16931 -9.52443 -9.52440 -9.46838 -9.46835 Alpha occ. eigenvalues -- -8.60088 -8.60053 -7.28316 -7.28313 -7.28242 Alpha occ. eigenvalues -- -7.28241 -7.27892 -7.27889 -7.22875 -7.22873 Alpha occ. eigenvalues -- -7.22412 -7.22410 -7.22393 -7.22391 -6.54970 Alpha occ. eigenvalues -- -6.54970 -6.54309 -6.54309 -6.54283 -6.54283 Alpha occ. eigenvalues -- -4.24704 -4.24703 -2.80158 -2.80157 -2.80079 Alpha occ. eigenvalues -- -2.80075 -2.79891 -2.79889 -2.66618 -2.66617 Alpha occ. eigenvalues -- -2.66422 -2.66422 -2.66401 -2.66401 -2.65874 Alpha occ. eigenvalues -- -2.65873 -2.65873 -2.65873 -0.90344 -0.88084 Alpha occ. eigenvalues -- -0.83087 -0.82930 -0.78342 -0.78265 -0.50460 Alpha occ. eigenvalues -- -0.50295 -0.45675 -0.42993 -0.42176 -0.40740 Alpha occ. eigenvalues -- -0.40604 -0.39467 -0.38644 -0.37079 -0.34868 Alpha occ. eigenvalues -- -0.34769 -0.34454 -0.34407 -0.32268 -0.32266 Alpha occ. eigenvalues -- -0.31974 -0.31823 Alpha virt. eigenvalues -- -0.05291 -0.03721 -0.02562 0.01809 0.02265 Alpha virt. eigenvalues -- 0.03194 0.03593 0.05697 0.08103 0.11863 Alpha virt. eigenvalues -- 0.12840 0.14890 0.14953 0.17312 0.17700 Alpha virt. eigenvalues -- 0.19317 0.26175 0.29398 0.29772 0.31336 Alpha virt. eigenvalues -- 0.31790 0.32823 0.34119 0.36549 0.37499 Alpha virt. eigenvalues -- 0.38650 0.38876 0.41351 0.41815 0.43362 Alpha virt. eigenvalues -- 0.44215 0.44284 0.44670 0.46509 0.46564 Alpha virt. eigenvalues -- 0.47786 0.50239 0.51810 0.52823 0.54318 Alpha virt. eigenvalues -- 0.54426 0.54479 0.55365 0.55781 0.56269 Alpha virt. eigenvalues -- 0.57633 0.57730 0.61215 0.61443 0.64252 Alpha virt. eigenvalues -- 0.64748 0.65135 0.65436 0.65887 0.67014 Alpha virt. eigenvalues -- 0.70794 0.72534 0.75470 0.80658 0.82531 Alpha virt. eigenvalues -- 0.84778 0.85304 0.86406 0.86548 0.86876 Alpha virt. eigenvalues -- 0.89633 0.90071 0.91723 0.96129 0.96289 Alpha virt. eigenvalues -- 0.96551 0.96751 1.01157 1.02276 1.09200 Alpha virt. eigenvalues -- 1.09714 1.10415 1.15165 1.26193 1.26504 Alpha virt. eigenvalues -- 1.67526 1.73087 2.04454 2.05011 4.20711 Alpha virt. eigenvalues -- 4.23712 4.27666 4.27956 8.73296 8.79567 Alpha virt. eigenvalues -- 75.69434 76.89700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.273754 -0.033628 0.196877 -0.003889 0.465830 0.196867 2 Al -0.033628 11.273764 0.196884 0.414357 -0.003724 0.196894 3 Cl 0.196877 0.196884 16.892183 -0.019349 -0.019166 -0.048822 4 Cl -0.003889 0.414357 -0.019349 16.839589 -0.000003 -0.019349 5 Br 0.465830 -0.003724 -0.019166 -0.000003 34.733710 -0.019166 6 Cl 0.196867 0.196894 -0.048822 -0.019349 -0.019166 16.892183 7 Cl 0.414367 -0.003889 -0.019342 -0.000013 -0.017675 -0.019342 8 Br -0.003725 0.465839 -0.019162 -0.017679 -0.000016 -0.019162 7 8 1 Al 0.414367 -0.003725 2 Al -0.003889 0.465839 3 Cl -0.019342 -0.019162 4 Cl -0.000013 -0.017679 5 Br -0.017675 -0.000016 6 Cl -0.019342 -0.019162 7 Cl 16.839511 -0.000003 8 Br -0.000003 34.733686 Mulliken charges: 1 1 Al 0.493548 2 Al 0.493504 3 Cl -0.160103 4 Cl -0.193665 5 Br -0.139789 6 Cl -0.160103 7 Cl -0.193614 8 Br -0.139777 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493548 2 Al 0.493504 3 Cl -0.160103 4 Cl -0.193665 5 Br -0.139789 6 Cl -0.160103 7 Cl -0.193614 8 Br -0.139777 APT charges: 1 1 Al 1.773529 2 Al 1.773506 3 Cl -0.708745 4 Cl -0.581529 5 Br -0.483254 6 Cl -0.708745 7 Cl -0.581505 8 Br -0.483256 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.773529 2 Al 1.773506 3 Cl -0.708745 4 Cl -0.581529 5 Br -0.483254 6 Cl -0.708745 7 Cl -0.581505 8 Br -0.483256 Electronic spatial extent (au): = 4781.9134 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0008 Y= -1.1406 Z= 0.0000 Tot= 1.1406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.8313 YY= -118.5411 ZZ= -108.9164 XY= 0.0019 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4017 YY= -3.1115 ZZ= 6.5132 XY= 0.0019 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0026 YYY= -93.1310 ZZZ= 0.0002 XYY= 0.0022 XXY= -39.5842 XXZ= 0.0001 XZZ= -0.0008 YZZ= -23.7905 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3265.3915 YYYY= -1459.5316 ZZZZ= -523.6538 XXXY= 0.0101 XXXZ= -0.0164 YYYX= 0.0015 YYYZ= 0.0014 ZZZX= -0.0151 ZZZY= 0.0015 XXYY= -788.2936 XXZZ= -610.6804 YYZZ= -336.8405 XXYZ= 0.0005 YYXZ= -0.0057 ZZXY= -0.0005 N-N= 1.675049753770D+03 E-N=-2.114622620685D+04 KE= 7.430276001673D+03 Exact polarizability: 125.160 0.002 120.614 0.000 0.000 87.189 Approx polarizability: 163.603 0.004 183.292 0.000 0.000 136.353 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 --- -2.1170 -1.5946 -1.4299 -0.0050 0.0035 0.0086 Low frequencies --- 17.7661 54.4445 79.9169 Diagonal vibrational polarizability: 91.4212315 52.6936227 34.1648578 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 -- 17.7661 54.4445 79.9169 Red. masses -- 50.1203 42.3307 43.1435 Frc consts -- 0.0093 0.0739 0.1623 IR Inten -- 0.2504 0.0000 0.0047 Atom AN X Y Z X Y Z X Y Z 1 13 -0.01 -0.09 0.00 0.00 0.00 -0.12 -0.14 0.04 0.00 2 13 0.01 -0.09 0.00 0.00 0.00 0.12 0.14 0.04 0.00 3 17 0.00 -0.39 -0.01 0.11 0.00 0.00 0.00 -0.12 0.09 4 17 0.39 0.09 0.00 0.00 0.00 0.62 0.56 0.22 0.00 5 35 0.38 0.17 0.00 0.00 0.00 0.29 -0.31 -0.06 0.00 6 17 0.00 -0.39 0.01 -0.11 0.00 0.00 0.00 -0.12 -0.09 7 17 -0.39 0.09 0.00 0.00 0.00 -0.62 -0.56 0.22 0.00 8 35 -0.38 0.17 0.00 0.00 0.00 -0.29 0.31 -0.06 0.00 4 5 6 A A A Frequencies -- 100.2116 108.6985 124.4900 Red. masses -- 41.4497 38.3877 38.2182 Frc consts -- 0.2452 0.2672 0.3490 IR Inten -- 0.0229 1.7716 12.1191 Atom AN X Y Z X Y Z X Y Z 1 13 0.12 0.37 0.00 0.00 0.00 0.24 -0.29 -0.05 0.00 2 13 0.12 -0.37 0.00 0.00 0.00 0.24 -0.29 0.05 0.00 3 17 0.15 0.00 0.00 0.00 0.52 0.34 -0.31 0.00 0.00 4 17 0.41 -0.25 0.00 0.00 0.00 -0.03 0.37 0.36 0.00 5 35 -0.29 0.14 0.00 0.00 0.00 -0.22 0.07 0.22 0.00 6 17 0.15 0.00 0.00 0.00 -0.52 0.34 -0.31 0.00 0.00 7 17 0.41 0.25 0.00 0.00 0.00 -0.03 0.37 -0.36 0.00 8 35 -0.29 -0.14 0.00 0.00 0.00 -0.22 0.07 -0.22 0.00 7 8 9 A A A Frequencies -- 129.3256 160.8810 161.2613 Red. masses -- 34.1718 31.4360 40.7611 Frc consts -- 0.3367 0.4794 0.6245 IR Inten -- 5.2136 0.0000 5.4891 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.25 0.00 0.00 0.53 0.07 -0.16 0.00 2 13 0.00 0.00 0.25 0.00 0.00 -0.53 -0.07 -0.16 0.00 3 17 0.00 -0.38 0.34 -0.38 0.00 0.00 0.00 0.55 0.00 4 17 0.00 0.00 -0.42 0.00 0.00 0.25 0.31 0.02 0.00 5 35 0.00 0.00 -0.05 0.00 0.00 -0.10 0.18 -0.20 0.00 6 17 0.00 0.38 0.34 0.38 0.00 0.00 0.00 0.55 0.00 7 17 0.00 0.00 -0.42 0.00 0.00 -0.25 -0.31 0.02 0.00 8 35 0.00 0.00 -0.05 0.00 0.00 0.10 -0.18 -0.20 0.00 10 11 12 A A A Frequencies -- 195.5803 264.2313 284.1378 Red. masses -- 35.2054 30.9979 38.2466 Frc consts -- 0.7934 1.2751 1.8193 IR Inten -- 1.1500 0.0000 32.0119 Atom AN X Y Z X Y Z X Y Z 1 13 0.38 0.18 0.00 0.00 0.00 0.50 -0.13 -0.16 0.00 2 13 -0.38 0.18 0.00 0.00 0.00 -0.50 -0.13 0.16 0.00 3 17 0.00 -0.14 -0.29 0.50 0.00 0.00 0.52 0.00 0.00 4 17 -0.09 0.42 0.00 0.00 0.00 -0.04 -0.17 0.33 0.00 5 35 0.03 -0.19 0.00 0.00 0.00 0.02 -0.11 0.18 0.00 6 17 0.00 -0.14 0.29 -0.50 0.00 0.00 0.52 0.00 0.00 7 17 0.09 0.42 0.00 0.00 0.00 0.04 -0.17 -0.33 0.00 8 35 -0.03 -0.19 0.00 0.00 0.00 -0.02 -0.11 -0.18 0.00 13 14 15 A A A Frequencies -- 311.2197 412.2787 430.1962 Red. masses -- 36.4986 29.3382 30.4955 Frc consts -- 2.0829 2.9381 3.3252 IR Inten -- 1.1838 137.3173 406.5079 Atom AN X Y Z X Y Z X Y Z 1 13 -0.01 0.11 0.00 0.00 0.00 0.60 0.62 -0.14 0.00 2 13 0.01 0.11 0.00 0.00 0.00 0.60 0.62 0.14 0.00 3 17 0.00 -0.05 0.63 0.00 0.02 -0.38 -0.19 0.00 0.00 4 17 -0.14 0.23 0.00 0.00 0.00 -0.04 -0.10 0.17 0.00 5 35 0.08 -0.12 0.00 0.00 0.00 -0.02 -0.08 0.12 0.00 6 17 0.00 -0.05 -0.63 0.00 -0.02 -0.38 -0.19 0.00 0.00 7 17 0.14 0.23 0.00 0.00 0.00 -0.04 -0.10 -0.17 0.00 8 35 -0.08 -0.12 0.00 0.00 0.00 -0.02 -0.08 -0.12 0.00 16 17 18 A A A Frequencies -- 472.2125 575.8235 586.9073 Red. masses -- 29.7890 29.4680 29.3509 Frc consts -- 3.9136 5.7568 5.9568 IR Inten -- 11.0574 6.5796 296.6379 Atom AN X Y Z X Y Z X Y Z 1 13 0.63 -0.16 0.00 0.06 0.61 0.00 0.09 0.61 0.00 2 13 -0.63 -0.16 0.00 0.06 -0.62 0.00 -0.09 0.61 0.00 3 17 0.00 0.00 0.17 0.00 0.00 0.00 0.00 -0.02 0.02 4 17 0.09 -0.13 0.00 -0.14 0.31 0.00 0.13 -0.30 0.00 5 35 -0.08 0.11 0.00 0.04 -0.07 0.00 0.04 -0.06 0.00 6 17 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 -0.02 -0.02 7 17 -0.09 -0.13 0.00 -0.14 -0.31 0.00 -0.13 -0.31 0.00 8 35 0.08 0.11 0.00 0.04 0.07 0.00 -0.04 -0.06 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 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 35 and mass 78.91834 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 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3262.006307211.525879139.87981 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02655 0.01201 0.00948 Rotational constants (GHZ): 0.55326 0.25026 0.19746 Zero-point vibrational energy 26734.0 (Joules/Mol) 6.38959 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.56 78.33 114.98 144.18 156.39 (Kelvin) 179.11 186.07 231.47 232.02 281.40 380.17 408.81 447.78 593.18 618.96 679.41 828.48 844.43 Zero-point correction= 0.010182 (Hartree/Particle) Thermal correction to Energy= 0.022635 Thermal correction to Enthalpy= 0.023579 Thermal correction to Gibbs Free Energy= -0.033701 Sum of electronic and zero-point Energies= -7469.527491 Sum of electronic and thermal Energies= -7469.515038 Sum of electronic and thermal Enthalpies= -7469.514094 Sum of electronic and thermal Free Energies= -7469.571374 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.204 36.653 120.556 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.730 Vibrational 12.426 30.691 43.360 Vibration 1 0.593 1.986 6.869 Vibration 2 0.596 1.976 4.649 Vibration 3 0.600 1.963 3.893 Vibration 4 0.604 1.949 3.450 Vibration 5 0.606 1.942 3.292 Vibration 6 0.610 1.929 3.029 Vibration 7 0.612 1.924 2.956 Vibration 8 0.622 1.890 2.539 Vibration 9 0.622 1.890 2.535 Vibration 10 0.636 1.846 2.174 Vibration 11 0.671 1.739 1.634 Vibration 12 0.683 1.703 1.509 Vibration 13 0.700 1.652 1.356 Vibration 14 0.776 1.444 0.919 Vibration 15 0.791 1.404 0.858 Vibration 16 0.829 1.312 0.731 Vibration 17 0.932 1.084 0.493 Vibration 18 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.317248D+16 15.501399 35.693291 Total V=0 0.153107D+21 20.184995 46.477669 Vib (Bot) 0.233163D+01 0.367659 0.846566 Vib (Bot) 1 0.116605D+02 1.066718 2.456209 Vib (Bot) 2 0.379524D+01 0.579240 1.333749 Vib (Bot) 3 0.257700D+01 0.411115 0.946627 Vib (Bot) 4 0.204786D+01 0.311300 0.716795 Vib (Bot) 5 0.188474D+01 0.275251 0.633788 Vib (Bot) 6 0.163982D+01 0.214796 0.494587 Vib (Bot) 7 0.157664D+01 0.197732 0.455295 Vib (Bot) 8 0.125627D+01 0.099084 0.228150 Vib (Bot) 9 0.125316D+01 0.098008 0.225672 Vib (Bot) 10 0.102121D+01 0.009116 0.020990 Vib (Bot) 11 0.733542D+00 -0.134575 -0.309870 Vib (Bot) 12 0.675164D+00 -0.170591 -0.392799 Vib (Bot) 13 0.607156D+00 -0.216700 -0.498969 Vib (Bot) 14 0.428400D+00 -0.368151 -0.847698 Vib (Bot) 15 0.404960D+00 -0.392588 -0.903968 Vib (Bot) 16 0.356533D+00 -0.447900 -1.031327 Vib (Bot) 17 0.265740D+00 -0.575544 -1.325239 Vib (Bot) 18 0.257838D+00 -0.588654 -1.355426 Vib (V=0) 0.112527D+06 5.051255 11.630944 Vib (V=0) 1 0.121712D+02 1.085335 2.499076 Vib (V=0) 2 0.432804D+01 0.636291 1.465114 Vib (V=0) 3 0.312506D+01 0.494859 1.139454 Vib (V=0) 4 0.260802D+01 0.416310 0.958590 Vib (V=0) 5 0.244993D+01 0.389154 0.896060 Vib (V=0) 6 0.221435D+01 0.345247 0.794961 Vib (V=0) 7 0.215402D+01 0.333250 0.767337 Vib (V=0) 8 0.185212D+01 0.267669 0.616330 Vib (V=0) 9 0.184923D+01 0.266991 0.614769 Vib (V=0) 10 0.163705D+01 0.214061 0.492893 Vib (V=0) 11 0.138774D+01 0.142308 0.327677 Vib (V=0) 12 0.134015D+01 0.127152 0.292779 Vib (V=0) 13 0.128654D+01 0.109422 0.251953 Vib (V=0) 14 0.115843D+01 0.063869 0.147063 Vib (V=0) 15 0.114342D+01 0.058207 0.134026 Vib (V=0) 16 0.111410D+01 0.046923 0.108045 Vib (V=0) 17 0.106623D+01 0.027851 0.064130 Vib (V=0) 18 0.106257D+01 0.026356 0.060686 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.524895D+07 6.720073 15.473539 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000015223 -0.000005011 0.000001363 2 13 -0.000000467 0.000018483 -0.000001431 3 17 -0.000005598 -0.000004208 0.000002469 4 17 0.000001808 -0.000007564 0.000000153 5 35 0.000003070 0.000005783 -0.000000144 6 17 -0.000007358 -0.000004224 -0.000002400 7 17 -0.000004355 -0.000000317 -0.000000165 8 35 -0.000002322 -0.000002941 0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018483 RMS 0.000006028 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008167 RMS 0.000004459 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 --- 0.00228 0.03007 0.03526 0.04223 0.04239 Eigenvalues --- 0.05025 0.05941 0.06824 0.07360 0.07757 Eigenvalues --- 0.08728 0.09676 0.09927 0.12185 0.15682 Eigenvalues --- 0.15903 0.17389 0.17655 Angle between quadratic step and forces= 69.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00067664 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34244 -0.00001 0.00000 -0.00010 -0.00010 4.34234 R2 4.21203 -0.00001 0.00000 -0.00002 -0.00002 4.21201 R3 4.34248 -0.00001 0.00000 -0.00014 -0.00014 4.34234 R4 3.96146 0.00000 0.00000 0.00002 0.00002 3.96149 R5 4.34235 0.00000 0.00000 0.00000 0.00000 4.34234 R6 3.96154 -0.00001 0.00000 -0.00006 -0.00006 3.96149 R7 4.34230 0.00000 0.00000 0.00004 0.00004 4.34234 R8 4.21198 0.00000 0.00000 0.00003 0.00003 4.21201 A1 1.92869 0.00000 0.00000 -0.00002 -0.00002 1.92867 A2 1.58205 0.00000 0.00000 0.00007 0.00007 1.58212 A3 1.90215 0.00000 0.00000 0.00004 0.00004 1.90219 A4 1.92868 0.00000 0.00000 -0.00001 -0.00001 1.92867 A5 2.13905 0.00000 0.00000 -0.00009 -0.00009 2.13896 A6 1.90214 0.00000 0.00000 0.00006 0.00006 1.90219 A7 1.90206 0.00001 0.00000 0.00013 0.00013 1.90219 A8 1.58211 0.00000 0.00000 0.00001 0.00001 1.58212 A9 1.92879 -0.00001 0.00000 -0.00012 -0.00012 1.92867 A10 1.90208 0.00001 0.00000 0.00012 0.00012 1.90219 A11 2.13896 0.00000 0.00000 0.00000 0.00000 2.13896 A12 1.92880 -0.00001 0.00000 -0.00013 -0.00013 1.92867 A13 1.55657 0.00000 0.00000 -0.00001 -0.00001 1.55656 A14 1.55657 0.00000 0.00000 -0.00001 -0.00001 1.55656 D1 -2.03537 0.00000 0.00000 0.00045 0.00045 -2.03492 D2 -0.07671 0.00000 0.00000 0.00047 0.00047 -0.07624 D3 1.84944 0.00000 0.00000 0.00056 0.00056 1.85000 D4 0.07671 0.00000 0.00000 -0.00047 -0.00047 0.07624 D5 2.03539 0.00000 0.00000 -0.00046 -0.00046 2.03492 D6 -1.84946 0.00000 0.00000 -0.00055 -0.00055 -1.85000 D7 -1.84938 -0.00001 0.00000 -0.00062 -0.00062 -1.85000 D8 0.07671 0.00000 0.00000 -0.00047 -0.00047 0.07624 D9 2.03556 0.00000 0.00000 -0.00063 -0.00063 2.03492 D10 -0.07671 0.00000 0.00000 0.00047 0.00047 -0.07624 D11 1.84937 0.00001 0.00000 0.00063 0.00063 1.85000 D12 -2.03554 0.00000 0.00000 0.00062 0.00062 -2.03492 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001743 0.001800 YES RMS Displacement 0.000677 0.001200 YES Predicted change in Energy=-8.829003D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2979 -DE/DX = 0.0 ! ! R2 R(1,5) 2.2289 -DE/DX = 0.0 ! ! R3 R(1,6) 2.2979 -DE/DX = 0.0 ! ! R4 R(1,7) 2.0963 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2979 -DE/DX = 0.0 ! ! R6 R(2,4) 2.0964 -DE/DX = 0.0 ! ! R7 R(2,6) 2.2978 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2289 -DE/DX = 0.0 ! ! A1 A(3,1,5) 110.5058 -DE/DX = 0.0 ! ! A2 A(3,1,6) 90.6447 -DE/DX = 0.0 ! ! A3 A(3,1,7) 108.9854 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.505 -DE/DX = 0.0 ! ! A5 A(5,1,7) 122.5585 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.9845 -DE/DX = 0.0 ! ! A7 A(3,2,4) 108.9801 -DE/DX = 0.0 ! ! A8 A(3,2,6) 90.6484 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.5114 -DE/DX = 0.0 ! ! A10 A(4,2,6) 108.981 -DE/DX = 0.0 ! ! A11 A(4,2,8) 122.5533 -DE/DX = 0.0 ! ! A12 A(6,2,8) 110.5123 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.1847 -DE/DX = 0.0 ! ! A14 A(1,6,2) 89.1847 -DE/DX = 0.0 ! ! D1 D(5,1,3,2) -116.6182 -DE/DX = 0.0 ! ! D2 D(6,1,3,2) -4.3949 -DE/DX = 0.0 ! ! D3 D(7,1,3,2) 105.9652 -DE/DX = 0.0 ! ! D4 D(3,1,6,2) 4.3949 -DE/DX = 0.0 ! ! D5 D(5,1,6,2) 116.6191 -DE/DX = 0.0 ! ! D6 D(7,1,6,2) -105.9661 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -105.9619 -DE/DX = 0.0 ! ! D8 D(6,2,3,1) 4.3951 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) 116.6288 -DE/DX = 0.0 ! ! D10 D(3,2,6,1) -4.395 -DE/DX = 0.0 ! ! D11 D(4,2,6,1) 105.9611 -DE/DX = 0.0 ! ! D12 D(8,2,6,1) -116.6279 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-232A-004|Freq|RB3LYP|6-31G(d,p)|Al2Br2Cl4|M Z5717|15-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk R B3LYP/6-31G(d,p) Freq||isomer e trial 0||0,1|Al,-1.0154279368,-0.00538 35511,-0.0000481925|Al,2.2109706907,-0.0322969673,0.0000190573|Cl,0.59 71045948,-0.1070017367,-1.634013926|Cl,3.0937498323,1.8691288714,0.000 0162059|Br,-2.2452329445,-1.8643123592,-0.0000494638|Cl,0.5970704888,- 0.1070101239,1.6339838958|Cl,-1.8665469917,1.9103770546,-0.0000340163| Br,3.4099461865,-1.9112261478,0.0000093297||Version=EM64W-G09RevD.01|S tate=1-A|HF=-7469.537673|RMSD=1.766e-009|RMSF=6.028e-006|ZeroPoint=0.0 101825|Thermal=0.0226349|Dipole=-0.0040329,-0.4487242,-0.0000009|Dipol eDeriv=2.2163148,0.060051,0.0000095,0.0416674,1.8653841,0.0000022,0.00 00093,0.0000033,1.2388877,2.2145238,-0.0659198,0.0000092,-0.0475507,1. 8671157,0.0000016,0.0000091,0.0000004,1.2388793,-1.1249613,0.0067668,- 0.0001503,0.0068054,-0.3096756,-0.0176927,-0.000111,-0.0106842,-0.6915 99,-0.5554138,-0.2036873,-0.0000025,-0.296436,-0.8784818,-0.0000031,-0 .0000012,0.0000011,-0.3106927,-0.5440731,-0.251549,-0.0000033,-0.34556 68,-0.6690824,-0.0000033,-0.0000015,0.0000003,-0.2366056,-1.1249613,0. 0067666,0.0001405,0.0068051,-0.3096757,0.0176948,0.0000942,0.0106865,- 0.6915986,-0.5471829,0.1982081,-0.0000013,0.2909459,-0.8866641,-0.0000 002,0.0000005,-0.0000046,-0.310669,-0.5342462,0.2493636,-0.0000018,0.3 433297,-0.6789202,0.0000009,0.0000005,-0.0000029,-0.2366022|Polar=125. 1597521,-0.0396692,120.6145686,0.0002861,0.0001022,87.1892081|PG=C01 [ X(Al2Br2Cl4)]|NImag=0||0.15702866,0.00461091,0.25149574,-0.00000417,0. 00000107,0.07971871,-0.02282018,0.00036263,-0.00000085,0.15693199,0.00 011900,0.00605581,-0.00000008,-0.00307467,0.25159378,-0.00000085,-0.00 000007,0.03602009,-0.00000431,0.00000003,0.07974528,-0.02927204,0.0013 0752,0.01405495,-0.02931082,-0.00097095,-0.01409503,0.07052473,0.00110 058,-0.00912940,-0.00208771,-0.00076452,-0.00909339,-0.00185457,-0.000 43636,0.01785317,0.02409216,-0.00194448,-0.04424639,-0.02412815,-0.001 54316,-0.04425639,0.00004344,0.00430614,0.10540754,0.00297307,0.000050 03,0.00000007,-0.03514411,-0.05554676,0.00000014,-0.00449804,-0.004662 78,-0.00253767,0.04032190,0.00291439,-0.00192611,0.00000003,-0.0537692 8,-0.13206128,0.00000031,-0.00450666,-0.00094327,-0.00109981,0.0619590 9,0.14262673,0.00000008,0.,-0.00459053,0.00000009,0.00000017,-0.009262 73,-0.00536061,-0.00316926,0.00079725,-0.00000004,-0.00000011,0.008300 84,-0.04834849,-0.06128153,0.00000002,0.00311613,0.00021057,0.00000006 ,-0.00536666,-0.00406011,0.00252017,-0.00060106,-0.00060474,-0.0000000 1,0.05533645,-0.05925439,-0.10248239,0.00000002,0.00266764,-0.00106042 ,0.00000005,-0.00388608,-0.00038209,0.00074347,-0.00050215,-0.00007085 ,-0.00000001,0.06840500,0.11160104,-0.00000002,-0.00000007,-0.00898268 ,0.00000007,0.00000002,-0.00441559,0.00553293,0.00293243,0.00072634,0. ,0.,0.00065551,0.00000009,0.00000016,0.00786247,-0.02926688,0.00130727 ,-0.01405053,-0.02931610,-0.00097126,0.01409954,0.00749973,-0.00003519 ,-0.00000086,-0.00449812,-0.00450664,0.00536050,-0.00536655,-0.0038861 0,-0.00553304,0.07052485,0.00110041,-0.00912950,0.00208774,-0.00076487 ,-0.00909330,0.00185484,-0.00003519,0.00330613,-0.00010619,-0.00466292 ,-0.00094327,0.00316921,-0.00405998,-0.00038208,-0.00293250,-0.0004358 2,0.01785320,-0.02408765,0.00194446,-0.04424372,0.02413278,0.00154349, -0.04425911,0.00000131,0.00010631,-0.01995270,0.00253750,0.00109963,0. 00079749,-0.00252033,-0.00074362,0.00072611,-0.00005246,-0.00430654,0. 10540759,-0.03336143,0.05392257,0.00000046,0.00292246,-0.00013060,0.00 000007,-0.00434407,0.00471834,0.00251784,-0.00068077,-0.00046546,-0.00 000001,0.00209369,-0.00303375,0.,-0.00434401,0.00471824,-0.00251795,0. 03829673,0.05214510,-0.13387287,-0.00000104,-0.00299477,-0.00187521,0. ,0.00456186,-0.00109594,-0.00114090,0.00049809,0.00128635,0.,0.0008544 8,-0.00793332,-0.00000003,0.00456196,-0.00109599,0.00114106,-0.0602399 4,0.14467632,0.00000040,-0.00000091,-0.00926023,0.00000007,0.,-0.00459 042,0.00530595,-0.00325707,0.00079797,0.,0.,0.00058333,0.,-0.00000005, 0.00271864,-0.00530601,0.00325710,0.00079778,-0.00000039,0.00000091,0. 00829750,0.00306728,-0.00027940,0.00000006,-0.04637937,0.06036467,0.00 000037,-0.00523282,0.00414003,-0.00250691,0.00212714,-0.00102070,0.,-0 .00086352,-0.00051017,-0.00000001,-0.00523292,0.00414013,0.00250679,-0 .00058260,0.00061323,0.,0.05309681,-0.00273600,-0.00101127,-0.00000003 ,0.05833783,-0.10446599,-0.00000058,0.00396587,-0.00051521,0.00078494, 0.00286740,-0.00796830,-0.00000001,0.00053631,0.00071012,0.,0.00396578 ,-0.00051518,-0.00078479,0.00051060,-0.00008933,0.,-0.06744779,0.11385 516,0.00000005,0.,-0.00441525,0.00000031,-0.00000048,-0.00898114,-0.00 548293,0.00302372,0.00072637,0.00000001,-0.00000003,0.00271883,-0.0000 0001,0.,0.00070918,0.00548286,-0.00302366,0.00072656,0.,0.,0.00065542, -0.00000030,0.00000045,0.00786003||-0.00001522,0.00000501,-0.00000136, 0.00000047,-0.00001848,0.00000143,0.00000560,0.00000421,-0.00000247,-0 .00000181,0.00000756,-0.00000015,-0.00000307,-0.00000578,0.00000014,0. 00000736,0.00000422,0.00000240,0.00000436,0.00000032,0.00000017,0.0000 0232,0.00000294,-0.00000015|||@ WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 2 minutes 5.0 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed May 15 16:50:25 2019.