Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10648. 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. 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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 09-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\phw417\Desktop\2ndyearlab\AlCl2Br_opt.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(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=-5/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.01124 -2.07865 0. Cl 1.22876 -2.07865 0. Cl -2.13124 -4.01855 0. Br -2.20624 -0.00885 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.24 estimate D2E/DX2 ! ! R2 R(1,3) 2.24 estimate D2E/DX2 ! ! R3 R(1,4) 2.39 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.011236 -2.078652 0.000000 2 17 0 1.228764 -2.078652 0.000000 3 17 0 -2.131236 -4.018549 0.000000 4 35 0 -2.206236 -0.008851 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.240000 0.000000 3 Cl 2.240000 3.879794 0.000000 4 Br 2.390000 4.010399 4.010399 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.555732 2 17 0 0.000000 -1.939897 -1.675732 3 17 0 0.000000 1.939897 -1.675732 4 35 0 0.000000 0.000000 1.834268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9202091 1.0767653 0.6899006 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 24 symmetry adapted basis functions of B2 symmetry. 87 basis functions, 239 primitive gaussians, 87 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 401.6005595365 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 87 RedAO= T EigKep= 1.44D-03 NBF= 40 8 15 24 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 40 8 15 24 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. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=9325697. 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) = -3734.72981504 A.U. after 14 cycles NFock= 14 Conv=0.15D-08 -V/T= 2.0054 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.93357-101.55965-101.55965 -61.89570 -56.41398 Alpha occ. eigenvalues -- -56.41178 -56.41162 -56.19215 -9.47576 -9.47575 Alpha occ. eigenvalues -- -8.60527 -7.23693 -7.23691 -7.23165 -7.23164 Alpha occ. eigenvalues -- -7.23096 -7.23096 -6.55544 -6.54793 -6.54703 Alpha occ. eigenvalues -- -4.26467 -2.82154 -2.81648 -2.81635 -2.67162 Alpha occ. eigenvalues -- -2.66971 -2.66899 -2.66299 -2.66297 -0.82848 Alpha occ. eigenvalues -- -0.82130 -0.77710 -0.45974 -0.39607 -0.38463 Alpha occ. eigenvalues -- -0.35599 -0.34500 -0.34236 -0.33947 -0.32317 Alpha occ. eigenvalues -- -0.31624 Alpha virt. eigenvalues -- -0.10982 -0.07821 0.02362 0.02807 0.07634 Alpha virt. eigenvalues -- 0.14294 0.14731 0.15605 0.30623 0.30825 Alpha virt. eigenvalues -- 0.32281 0.34986 0.35012 0.40323 0.43992 Alpha virt. eigenvalues -- 0.44056 0.45245 0.46707 0.47918 0.48998 Alpha virt. eigenvalues -- 0.51839 0.52595 0.52599 0.53033 0.56666 Alpha virt. eigenvalues -- 0.58000 0.60541 0.62322 0.68956 0.85528 Alpha virt. eigenvalues -- 0.85531 0.85582 0.85635 0.89053 0.90377 Alpha virt. eigenvalues -- 0.91245 0.91593 0.95468 1.12590 1.18050 Alpha virt. eigenvalues -- 1.63283 2.01386 4.23881 4.24331 8.68350 Alpha virt. eigenvalues -- 74.79420 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.241005 0.333619 0.333619 0.373064 2 Cl 0.333619 16.950524 -0.012907 -0.013755 3 Cl 0.333619 -0.012907 16.950524 -0.013755 4 Br 0.373064 -0.013755 -0.013755 34.858178 Mulliken charges: 1 1 Al 0.718693 2 Cl -0.257480 3 Cl -0.257480 4 Br -0.203733 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.718693 2 Cl -0.257480 3 Cl -0.257480 4 Br -0.203733 Electronic spatial extent (au): = 1362.5275 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.6214 Tot= 0.6214 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.0624 YY= -61.7624 ZZ= -59.7686 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1354 YY= -3.5646 ZZ= -1.5708 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 60.4690 XYY= 0.0000 XXY= 0.0000 XXZ= 14.2210 XZZ= 0.0000 YZZ= 0.0000 YYZ= 21.9747 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.9461 YYYY= -648.6494 ZZZZ= -876.0323 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -120.9935 XXZZ= -160.1252 YYZZ= -261.6412 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.016005595365D+02 E-N=-9.701444148244D+03 KE= 3.714673595188D+03 Symmetry A1 KE= 2.459048472346D+03 Symmetry A2 KE= 8.843388206372D+01 Symmetry B1 KE= 3.989565118487D+02 Symmetry B2 KE= 7.682347289297D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000414560 0.000718039 0.000000000 2 17 -0.038204003 -0.000892968 0.000000000 3 17 0.019875334 0.032639153 0.000000000 4 35 0.018743229 -0.032464224 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.038204003 RMS 0.018988173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038204003 RMS 0.024882155 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17088 R2 0.00000 0.17088 R3 0.00000 0.00000 0.08882 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00373 ITU= 0 Eigenvalues --- 0.00373 0.08882 0.17088 0.17088 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-2.69316243D-02 EMin= 3.72915815D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.708 Iteration 1 RMS(Cart)= 0.10410646 RMS(Int)= 0.01105517 Iteration 2 RMS(Cart)= 0.00966056 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.56D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.03820 0.00000 -0.13672 -0.13672 4.09627 R2 4.23299 -0.03820 0.00000 -0.13672 -0.13672 4.09627 R3 4.51645 -0.03749 0.00000 -0.22925 -0.22925 4.28720 A1 2.09440 -0.00252 0.00000 -0.00644 -0.00644 2.08795 A2 2.09440 0.00126 0.00000 0.00322 0.00322 2.09762 A3 2.09440 0.00126 0.00000 0.00322 0.00322 2.09762 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.038204 0.000450 NO RMS Force 0.024882 0.000300 NO Maximum Displacement 0.173558 0.001800 NO RMS Displacement 0.111465 0.001200 NO Predicted change in Energy=-1.352863D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.018867 -2.065435 0.000000 2 17 0 1.148774 -2.072416 0.000000 3 17 0 -2.096641 -3.946158 0.000000 4 35 0 -2.153210 -0.100694 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.167652 0.000000 3 Cl 2.167652 3.747483 0.000000 4 Br 2.268687 3.845880 3.845880 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.516446 2 17 0 0.000000 -1.873742 -1.606313 3 17 0 0.000000 1.873742 -1.606313 4 35 0 0.000000 0.000000 1.752241 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0581943 1.1776571 0.7490601 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 24 symmetry adapted basis functions of B2 symmetry. 87 basis functions, 239 primitive gaussians, 87 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 418.5814011439 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 87 RedAO= T EigKep= 1.43D-03 NBF= 40 8 15 24 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 40 8 15 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\phw417\Desktop\2ndyearlab\AlCl2Br_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=9325697. 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) = -3734.74437873 A.U. after 13 cycles NFock= 13 Conv=0.11D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.003677851 -0.006370225 0.000000000 2 17 -0.022627131 -0.001059288 0.000000000 3 17 0.012230936 0.019066027 0.000000000 4 35 0.006718344 -0.011636513 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.022627131 RMS 0.010250485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022623602 RMS 0.013193817 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.46D-02 DEPred=-1.35D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14643 R2 -0.02444 0.14643 R3 -0.00461 -0.00461 0.11058 A1 -0.00431 -0.00431 -0.00437 0.24980 A2 0.00216 0.00216 0.00218 0.00010 0.24995 A3 0.00216 0.00216 0.00218 0.00010 -0.00005 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24995 D1 0.00000 0.00373 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.10718 0.12478 0.17088 0.25000 Eigenvalues --- 0.25031 RFO step: Lambda=-1.84450547D-03 EMin= 3.72915815D-03 Quartic linear search produced a step of 0.66623. Iteration 1 RMS(Cart)= 0.08865428 RMS(Int)= 0.00033790 Iteration 2 RMS(Cart)= 0.00056781 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.17D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09627 -0.02262 -0.09108 -0.06240 -0.15348 3.94279 R2 4.09627 -0.02262 -0.09108 -0.06240 -0.15348 3.94279 R3 4.28720 -0.01344 -0.15273 0.08026 -0.07247 4.21473 A1 2.08795 -0.00309 -0.00429 -0.01376 -0.01805 2.06991 A2 2.09762 0.00155 0.00215 0.00688 0.00902 2.10664 A3 2.09762 0.00155 0.00215 0.00688 0.00902 2.10664 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.022624 0.000450 NO RMS Force 0.013194 0.000300 NO Maximum Displacement 0.151191 0.001800 NO RMS Displacement 0.088552 0.001200 NO Predicted change in Energy=-4.923888D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.017509 -2.067786 0.000000 2 17 0 1.068768 -2.093333 0.000000 3 17 0 -2.038524 -3.887328 0.000000 4 35 0 -2.132679 -0.136256 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.086433 0.000000 3 Cl 2.086433 3.587991 0.000000 4 Br 2.230339 3.752254 3.752254 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.510280 2 17 0 0.000000 -1.793995 -1.575542 3 17 0 0.000000 1.793995 -1.575542 4 35 0 0.000000 0.000000 1.720059 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2452421 1.2226941 0.7916075 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 24 symmetry adapted basis functions of B2 symmetry. 87 basis functions, 239 primitive gaussians, 87 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 430.5062257841 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 87 RedAO= T EigKep= 1.42D-03 NBF= 40 8 15 24 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 40 8 15 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\phw417\Desktop\2ndyearlab\AlCl2Br_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=9325697. 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) = -3734.74847138 A.U. after 12 cycles NFock= 12 Conv=0.80D-09 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001932254 0.003346762 0.000000000 2 17 0.001443471 -0.000413960 0.000000000 3 17 -0.000363236 -0.001457062 0.000000000 4 35 0.000852019 -0.001475741 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003346762 RMS 0.001364677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001704039 RMS 0.001116560 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.09D-03 DEPred=-4.92D-03 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 8.4853D-01 6.8970D-01 Trust test= 8.31D-01 RLast= 2.30D-01 DXMaxT set to 6.90D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16211 R2 -0.00877 0.16211 R3 0.00991 0.00991 0.12194 A1 -0.00668 -0.00668 -0.00543 0.24930 A2 0.00334 0.00334 0.00272 0.00035 0.24983 A3 0.00334 0.00334 0.00272 0.00035 -0.00017 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24983 D1 0.00000 0.00373 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.11656 0.15680 0.17088 0.25000 Eigenvalues --- 0.25087 RFO step: Lambda=-5.25261107D-05 EMin= 3.72915815D-03 Quartic linear search produced a step of -0.03014. Iteration 1 RMS(Cart)= 0.00502460 RMS(Int)= 0.00000608 Iteration 2 RMS(Cart)= 0.00000998 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.46D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94279 0.00145 0.00463 0.00479 0.00942 3.95220 R2 3.94279 0.00145 0.00463 0.00479 0.00942 3.95220 R3 4.21473 -0.00170 0.00218 -0.01844 -0.01625 4.19848 A1 2.06991 -0.00104 0.00054 -0.00464 -0.00409 2.06581 A2 2.10664 0.00052 -0.00027 0.00232 0.00205 2.10869 A3 2.10664 0.00052 -0.00027 0.00232 0.00205 2.10869 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001704 0.000450 NO RMS Force 0.001117 0.000300 NO Maximum Displacement 0.008609 0.001800 NO RMS Displacement 0.005023 0.001200 NO Predicted change in Energy=-3.134242D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.020139 -2.063230 0.000000 2 17 0 1.071063 -2.093116 0.000000 3 17 0 -2.039859 -3.889208 0.000000 4 35 0 -2.131009 -0.139149 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.091416 0.000000 3 Cl 2.091416 3.592183 0.000000 4 Br 2.221738 3.751167 3.751167 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.504030 2 17 0 0.000000 -1.796091 -1.575512 3 17 0 0.000000 1.796091 -1.575512 4 35 0 0.000000 0.000000 1.717709 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2400047 1.2251047 0.7919635 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 24 symmetry adapted basis functions of B2 symmetry. 87 basis functions, 239 primitive gaussians, 87 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 430.6559499390 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 87 RedAO= T EigKep= 1.42D-03 NBF= 40 8 15 24 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 40 8 15 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\phw417\Desktop\2ndyearlab\AlCl2Br_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=9325697. 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) = -3734.74849799 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000120523 -0.000208752 0.000000000 2 17 -0.000143166 -0.000342857 0.000000000 3 17 0.000368505 -0.000047443 0.000000000 4 35 -0.000345862 0.000599051 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599051 RMS 0.000260237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908657 RMS 0.000500742 Search for a local minimum. Step number 4 out of a maximum of 20 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 4 DE= -2.66D-05 DEPred=-3.13D-05 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 1.1599D+00 6.4800D-02 Trust test= 8.49D-01 RLast= 2.16D-02 DXMaxT set to 6.90D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16912 R2 -0.00176 0.16912 R3 -0.00484 -0.00484 0.15464 A1 0.01105 0.01105 -0.03402 0.22901 A2 -0.00553 -0.00553 0.01701 0.01050 0.24475 A3 -0.00553 -0.00553 0.01701 0.01050 -0.00525 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24475 D1 0.00000 0.00373 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.13389 0.16224 0.17088 0.24437 Eigenvalues --- 0.25000 RFO step: Lambda=-6.30238230D-06 EMin= 3.72915815D-03 Quartic linear search produced a step of -0.11821. Iteration 1 RMS(Cart)= 0.00366997 RMS(Int)= 0.00000346 Iteration 2 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.62D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95220 -0.00014 -0.00111 0.00074 -0.00037 3.95183 R2 3.95220 -0.00014 -0.00111 0.00074 -0.00037 3.95183 R3 4.19848 0.00069 0.00192 0.00133 0.00325 4.20172 A1 2.06581 -0.00091 0.00048 -0.00410 -0.00362 2.06220 A2 2.10869 0.00045 -0.00024 0.00205 0.00181 2.11049 A3 2.10869 0.00045 -0.00024 0.00205 0.00181 2.11049 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.005342 0.001800 NO RMS Displacement 0.003670 0.001200 NO Predicted change in Energy=-3.640772D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.020711 -2.062240 0.000000 2 17 0 1.070238 -2.095905 0.000000 3 17 0 -2.037032 -3.889888 0.000000 4 35 0 -2.132440 -0.136670 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.091220 0.000000 3 Cl 2.091220 3.587966 0.000000 4 Br 2.223457 3.754430 3.754430 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.503459 2 17 0 0.000000 -1.793983 -1.578087 3 17 0 0.000000 1.793983 -1.578087 4 35 0 0.000000 0.000000 1.719998 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2452725 1.2216357 0.7911675 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 24 symmetry adapted basis functions of B2 symmetry. 87 basis functions, 239 primitive gaussians, 87 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 430.4867396658 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 87 RedAO= T EigKep= 1.42D-03 NBF= 40 8 15 24 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 40 8 15 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\phw417\Desktop\2ndyearlab\AlCl2Br_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=9325697. 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) = -3734.74850329 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000078778 0.000136448 0.000000000 2 17 -0.000067934 -0.000200887 0.000000000 3 17 0.000207940 -0.000041611 0.000000000 4 35 -0.000061228 0.000106050 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207940 RMS 0.000103987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000532060 RMS 0.000252981 Search for a local minimum. Step number 5 out of a maximum of 20 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= -5.30D-06 DEPred=-3.64D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 5.52D-03 DXNew= 1.1599D+00 1.6552D-02 Trust test= 1.46D+00 RLast= 5.52D-03 DXMaxT set to 6.90D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17000 R2 -0.00088 0.17000 R3 0.00017 0.00017 0.15984 A1 0.00215 0.00215 -0.00927 0.14691 A2 -0.00108 -0.00108 0.00463 0.05155 0.22423 A3 -0.00108 -0.00108 0.00463 0.05155 -0.02577 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.22423 D1 0.00000 0.00373 ITU= 1 1 1 1 0 Eigenvalues --- 0.00373 0.09324 0.16176 0.16932 0.17088 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.41262559D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.84435 -0.84435 Iteration 1 RMS(Cart)= 0.00473478 RMS(Int)= 0.00000810 Iteration 2 RMS(Cart)= 0.00000746 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.54D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95183 -0.00006 -0.00031 0.00003 -0.00028 3.95156 R2 3.95183 -0.00006 -0.00031 0.00003 -0.00028 3.95156 R3 4.20172 0.00012 0.00274 -0.00246 0.00028 4.20201 A1 2.06220 -0.00053 -0.00305 -0.00249 -0.00554 2.05666 A2 2.11049 0.00027 0.00153 0.00124 0.00277 2.11326 A3 2.11049 0.00027 0.00153 0.00124 0.00277 2.11326 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000532 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.007433 0.001800 NO RMS Displacement 0.004737 0.001200 NO Predicted change in Energy=-2.245748D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.021914 -2.060156 0.000000 2 17 0 1.068787 -2.099608 0.000000 3 17 0 -2.033098 -3.890483 0.000000 4 35 0 -2.133718 -0.134455 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.091074 0.000000 3 Cl 2.091074 3.581749 0.000000 4 Br 2.223608 3.757375 3.757375 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.501496 2 17 0 0.000000 -1.790875 -1.581014 3 17 0 0.000000 1.790875 -1.581014 4 35 0 0.000000 0.000000 1.722112 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2530742 1.2182040 0.7906897 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 24 symmetry adapted basis functions of B2 symmetry. 87 basis functions, 239 primitive gaussians, 87 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 430.4297574890 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 87 RedAO= T EigKep= 1.42D-03 NBF= 40 8 15 24 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 40 8 15 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\phw417\Desktop\2ndyearlab\AlCl2Br_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=9325697. 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) = -3734.74850554 A.U. after 8 cycles NFock= 8 Conv=0.79D-09 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000014280 0.000024734 0.000000000 2 17 0.000024783 -0.000001104 0.000000000 3 17 -0.000011435 -0.000022014 0.000000000 4 35 0.000000933 -0.000001616 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024783 RMS 0.000013070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024799 RMS 0.000013297 Search for a local minimum. Step number 6 out of a maximum of 20 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= -2.25D-06 DEPred=-2.25D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.80D-03 DXNew= 1.1599D+00 2.0404D-02 Trust test= 1.00D+00 RLast= 6.80D-03 DXMaxT set to 6.90D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16962 R2 -0.00126 0.16962 R3 -0.00140 -0.00140 0.14984 A1 0.00511 0.00511 -0.00973 0.14649 A2 -0.00255 -0.00255 0.00486 0.05175 0.22412 A3 -0.00255 -0.00255 0.00486 0.05175 -0.02588 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.22412 D1 0.00000 0.00373 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00373 0.09138 0.15153 0.17003 0.17088 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00434 -0.01029 0.00595 Iteration 1 RMS(Cart)= 0.00006985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.18D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95156 0.00002 0.00000 0.00015 0.00015 3.95171 R2 3.95156 0.00002 0.00000 0.00015 0.00015 3.95171 R3 4.20201 0.00000 -0.00002 0.00001 -0.00001 4.20200 A1 2.05666 0.00000 0.00000 -0.00003 -0.00003 2.05662 A2 2.11326 0.00000 0.00000 0.00002 0.00002 2.11328 A3 2.11326 0.00000 0.00000 0.00002 0.00002 2.11328 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000113 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-3.745876D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0911 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0911 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2236 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.8379 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.0811 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.0811 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.021914 -2.060156 0.000000 2 17 0 1.068787 -2.099608 0.000000 3 17 0 -2.033098 -3.890483 0.000000 4 35 0 -2.133718 -0.134455 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.091074 0.000000 3 Cl 2.091074 3.581749 0.000000 4 Br 2.223608 3.757375 3.757375 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.501496 2 17 0 0.000000 -1.790875 -1.581014 3 17 0 0.000000 1.790875 -1.581014 4 35 0 0.000000 0.000000 1.722112 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2530742 1.2182040 0.7906897 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.93203-101.55381-101.55381 -61.89485 -56.41232 Alpha occ. eigenvalues -- -56.41056 -56.41035 -56.15518 -9.47241 -9.47240 Alpha occ. eigenvalues -- -8.60505 -7.23275 -7.23273 -7.22850 -7.22849 Alpha occ. eigenvalues -- -7.22765 -7.22765 -6.55428 -6.54808 -6.54700 Alpha occ. eigenvalues -- -4.23591 -2.79201 -2.78773 -2.78762 -2.67081 Alpha occ. eigenvalues -- -2.66914 -2.66828 -2.66333 -2.66330 -0.83990 Alpha occ. eigenvalues -- -0.82759 -0.78638 -0.46521 -0.40247 -0.39396 Alpha occ. eigenvalues -- -0.36546 -0.35034 -0.34601 -0.34287 -0.32882 Alpha occ. eigenvalues -- -0.31793 Alpha virt. eigenvalues -- -0.06342 -0.05502 0.04691 0.05747 0.08446 Alpha virt. eigenvalues -- 0.14484 0.16323 0.16779 0.30799 0.31581 Alpha virt. eigenvalues -- 0.32197 0.34244 0.35519 0.39438 0.42966 Alpha virt. eigenvalues -- 0.44844 0.45512 0.46755 0.46760 0.49699 Alpha virt. eigenvalues -- 0.51234 0.53547 0.54679 0.56622 0.60025 Alpha virt. eigenvalues -- 0.61980 0.62138 0.65725 0.71283 0.85260 Alpha virt. eigenvalues -- 0.85453 0.85603 0.85761 0.92549 0.94966 Alpha virt. eigenvalues -- 0.95547 0.96757 1.02926 1.20762 1.28179 Alpha virt. eigenvalues -- 1.65888 2.04895 4.24277 4.25027 8.71309 Alpha virt. eigenvalues -- 75.37942 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.260238 0.384567 0.384567 0.428805 2 Cl 0.384567 16.853908 -0.022148 -0.020441 3 Cl 0.384567 -0.022148 16.853908 -0.020441 4 Br 0.428805 -0.020441 -0.020441 34.762127 Mulliken charges: 1 1 Al 0.541823 2 Cl -0.195887 3 Cl -0.195887 4 Br -0.150050 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.541823 2 Cl -0.195887 3 Cl -0.195887 4 Br -0.150050 Electronic spatial extent (au): = 1202.0995 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.6909 Tot= 0.6909 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5252 YY= -59.8353 ZZ= -58.2583 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3477 YY= -2.9623 ZZ= -1.3853 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 54.3034 XYY= 0.0000 XXY= 0.0000 XXZ= 13.1992 XZZ= 0.0000 YZZ= 0.0000 YYZ= 18.7806 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -62.4333 YYYY= -556.4540 ZZZZ= -774.1938 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -104.9591 XXZZ= -142.4023 YYZZ= -226.4200 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.304297574890D+02 E-N=-9.759822407892D+03 KE= 3.715167386619D+03 Symmetry A1 KE= 2.459380785699D+03 Symmetry A2 KE= 8.844170470166D+01 Symmetry B1 KE= 3.988799549355D+02 Symmetry B2 KE= 7.684649412830D+02 1|1| IMPERIAL COLLEGE-SKCH-135-006|FOpt|RB3LYP|6-31G(d,p)|Al1Br1Cl2|PH W417|09-May-2019|0||# opt b3lyp/6-31g(d,p) geom=connectivity||Title Ca rd Required||0,1|Al,-1.0219143685,-2.0601561134,0.|Cl,1.068787218,-2.0 996084424,0.|Cl,-2.0330984262,-3.8904829726,0.|Br,-2.1337182716,-0.134 4552851,0.||Version=EM64W-G09RevD.01|State=1-A1|HF=-3734.7485055|RMSD= 7.857e-010|RMSF=1.307e-005|Dipole=-0.1359077,0.235399,0.|Quadrupole=-1 .909317,-1.3230863,3.2324032,-0.5076907,0.,0.|PG=C02V [C2(Al1Br1),SGV( Cl2)]||@ THE LENGTH OF A MEETING IS PROPORTIONAL TO THE SQUARE OF THE PARTICIPANTS. Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 16:04:15 2019.