Entering Link 1 = C:\G09W\l1.exe PID= 5008. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 11-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bw08\Desktop\finalalcl4-.chk ----------------------------------- # opt b3lyp/6-31g 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=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Al 3.3218 0.0173 0. Cl 1.0818 0.01733 0. Cl 4.06848 1.07324 1.82895 Cl 4.06844 -2.0946 0. Cl 4.06848 1.07324 -1.82895 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) 2.24 estimate D2E/DX2 ! ! R4 R(1,5) 2.24 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4713 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 3.321799 0.017301 0.000000 2 17 0 1.081799 0.017329 0.000000 3 17 0 4.068479 1.073237 1.828953 4 17 0 4.068440 -2.094600 0.000000 5 17 0 4.068479 1.073237 -1.828953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.240000 0.000000 3 Cl 2.240000 3.657905 0.000000 4 Cl 2.240000 3.657905 3.657904 0.000000 5 Cl 2.240000 3.657905 3.657905 3.657904 0.000000 Stoichiometry AlCl4(1-) Framework group D2D[O(Al),2SGD(Cl2)] Deg. of freedom 2 Full point group D2D NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 17 0 0.000000 -1.828952 1.293265 3 17 0 -1.828952 0.000000 -1.293265 4 17 0 0.000000 1.828952 1.293265 5 17 0 1.828952 0.000000 -1.293265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0801176 1.0801176 1.0801175 Standard basis: 6-31G (6D, 7F) There are 27 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 16 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 65 basis functions, 230 primitive gaussians, 65 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 459.6881530152 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 65 RedAO= T NBF= 27 6 16 16 NBsUse= 65 1.00D-06 NBFU= 27 6 16 16 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (E) (E) (A1) (A1) (B2) (E) (E) (B2) (E) (E) (A1) (B2) (E) (E) (E) (E) (A2) (A1) (B1) (A1) (B2) (E) (E) (A1) (B2) (E) (E) (A1) (B2) (E) (E) (B1) (A1) (E) (E) (B2) (A2) (E) (E) Virtual (A1) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (B1) (E) (E) (B2) (A1) (E) (E) (A2) (E) (E) (B2) (B2) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3253792. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2083.52947678 A.U. after 10 cycles Convg = 0.9288D-08 -V/T = 2.0019 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (E) (E) (A1) (A1) (B2) (E) (E) (B2) (E) (E) (A1) (B2) (E) (E) (E) (E) (A2) (A1) (B1) (A1) (B2) (E) (E) (A1) (B2) (E) (E) (A1) (B2) (E) (E) (B1) (A1) (E) (E) (B2) (A2) (E) (E) Virtual (A1) (B2) (E) (E) (A1) (E) (E) (B2) (A1) (B1) (E) (E) (B2) (A1) (A2) (E) (E) (E) (E) (B2) (B2) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.36219-101.36216-101.36216-101.36216 -56.00954 Alpha occ. eigenvalues -- -9.29556 -9.29550 -9.29550 -9.29550 -7.05589 Alpha occ. eigenvalues -- -7.05589 -7.05589 -7.05587 -7.04985 -7.04985 Alpha occ. eigenvalues -- -7.04985 -7.04983 -7.04983 -7.04983 -7.04980 Alpha occ. eigenvalues -- -7.04980 -4.09843 -2.65115 -2.65115 -2.65115 Alpha occ. eigenvalues -- -0.67346 -0.65258 -0.65257 -0.65257 -0.30583 Alpha occ. eigenvalues -- -0.23012 -0.23012 -0.23012 -0.18083 -0.18083 Alpha occ. eigenvalues -- -0.17637 -0.17637 -0.17636 -0.16046 -0.16046 Alpha occ. eigenvalues -- -0.16046 Alpha virt. eigenvalues -- 0.11235 0.19206 0.19206 0.19206 0.24857 Alpha virt. eigenvalues -- 0.32090 0.32090 0.32091 0.55434 0.55434 Alpha virt. eigenvalues -- 0.56028 0.56028 0.56028 0.57491 0.67392 Alpha virt. eigenvalues -- 0.67393 0.67393 0.73933 0.73933 0.73935 Alpha virt. eigenvalues -- 0.79988 0.79991 0.79991 0.93926 Condensed to atoms (all electrons): 1 2 3 4 5 1 Al 11.244078 0.248139 0.248139 0.248139 0.248139 2 Cl 0.248139 17.287330 -0.031542 -0.031543 -0.031542 3 Cl 0.248139 -0.031542 17.287330 -0.031542 -0.031543 4 Cl 0.248139 -0.031543 -0.031542 17.287330 -0.031542 5 Cl 0.248139 -0.031542 -0.031543 -0.031542 17.287330 Mulliken atomic charges: 1 1 Al 0.763365 2 Cl -0.440841 3 Cl -0.440841 4 Cl -0.440841 5 Cl -0.440841 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.763365 2 Cl -0.440841 3 Cl -0.440841 4 Cl -0.440841 5 Cl -0.440841 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 1396.7240 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.9343 YY= -79.9343 ZZ= -79.9349 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0002 YY= 0.0002 ZZ= -0.0003 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 16.9676 XZZ= 0.0000 YZZ= 0.0000 YYZ= -16.9676 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -673.8876 YYYY= -673.8876 ZZZZ= -657.5315 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -213.7215 XXZZ= -230.0846 YYZZ= -230.0846 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.596881530152D+02 E-N=-5.889670040350D+03 KE= 2.079476413403D+03 Symmetry A1 KE= 1.028162126226D+03 Symmetry A2 KE= 9.120444681690D+01 Symmetry B1 KE= 4.800549201804D+02 Symmetry B2 KE= 4.800549201804D+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 0.000000000 0.000000000 0.000000000 2 17 -0.002871499 0.000003338 0.000000000 3 17 0.000955626 0.001351424 0.002346476 4 17 0.000960247 -0.002706187 0.000000000 5 17 0.000955626 0.001351424 -0.002346476 ------------------------------------------------------------------- Cartesian Forces: Max 0.002871499 RMS 0.001482837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002871499 RMS 0.001534887 Search for a local minimum. Step number 1 out of a maximum of 24 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 R4 A1 R1 0.17088 R2 0.00000 0.17088 R3 0.00000 0.00000 0.17088 R4 0.00000 0.00000 0.00000 0.17088 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00902 D2 0.00000 0.00902 D3 0.00000 0.00000 0.00902 D4 0.00000 0.00000 0.00000 0.00902 ITU= 0 Eigenvalues --- 0.08316 0.09284 0.13754 0.17088 0.17088 Eigenvalues --- 0.17088 0.17088 0.25000 0.25000 RFO step: Lambda=-1.92799569D-04 EMin= 8.31645831D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00897235 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.89D-06 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 0.00287 0.00000 0.01679 0.01679 4.24977 R2 4.23299 0.00287 0.00000 0.01679 0.01679 4.24977 R3 4.23299 0.00287 0.00000 0.01679 0.01679 4.24977 R4 4.23299 0.00287 0.00000 0.01679 0.01679 4.24977 A1 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91061 A2 1.91063 0.00001 0.00000 0.00004 0.00004 1.91067 A3 1.91063 -0.00001 0.00000 -0.00002 -0.00002 1.91061 A4 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91061 A5 1.91063 0.00001 0.00000 0.00004 0.00004 1.91067 A6 1.91063 -0.00001 0.00000 -0.00002 -0.00002 1.91061 D1 -2.09440 0.00000 0.00000 0.00001 0.00001 -2.09438 D2 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09438 D3 -2.09440 0.00000 0.00000 -0.00002 -0.00002 -2.09442 D4 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09438 Item Value Threshold Converged? Maximum Force 0.002871 0.000450 NO RMS Force 0.001535 0.000300 NO Maximum Displacement 0.016785 0.001800 NO RMS Displacement 0.008972 0.001200 NO Predicted change in Energy=-9.650855D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 3.321799 0.017301 0.000000 2 17 0 1.072917 0.017370 0.000000 3 17 0 4.071420 1.077397 1.836229 4 17 0 4.071440 -2.102961 0.000000 5 17 0 4.071420 1.077397 -1.836229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.248882 0.000000 3 Cl 2.248882 3.672386 0.000000 4 Cl 2.248882 3.672457 3.672386 0.000000 5 Cl 2.248882 3.672386 3.672457 3.672386 0.000000 Stoichiometry AlCl4(1-) Framework group D2D[O(Al),2SGD(Cl2)] Deg. of freedom 2 Full point group D2D NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 17 0 0.000000 1.836229 1.298359 3 17 0 1.836229 0.000000 -1.298359 4 17 0 0.000000 -1.836229 1.298359 5 17 0 -1.836229 0.000000 -1.298359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0716162 1.0716162 1.0715743 Standard basis: 6-31G (6D, 7F) There are 27 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 16 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 65 basis functions, 230 primitive gaussians, 65 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 457.8725406504 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 65 RedAO= T NBF= 27 6 16 16 NBsUse= 65 1.00D-06 NBFU= 27 6 16 16 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (E) (E) (A1) (A1) (B2) (E) (E) (B2) (E) (E) (A1) (B2) (E) (E) (E) (E) (A2) (A1) (B1) (A1) (B2) (E) (E) (A1) (B2) (E) (E) (A1) (B2) (E) (E) (B1) (A1) (E) (E) (B2) (A2) (E) (E) Virtual (A1) (B2) (E) (E) (A1) (E) (E) (B2) (A1) (B1) (E) (E) (B2) (A1) (A2) (E) (E) (E) (E) (B2) (B2) (E) (E) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3253792. SCF Done: E(RB3LYP) = -2083.52959791 A.U. after 9 cycles Convg = 0.3108D-08 -V/T = 2.0020 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 0.000000000 0.000000000 0.000000000 2 17 -0.000749492 0.000002443 0.000000000 3 17 0.000248688 0.000351688 0.000613363 4 17 0.000252117 -0.000705820 0.000000000 5 17 0.000248688 0.000351688 -0.000613363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749492 RMS 0.000387038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000749492 RMS 0.000400632 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.21D-04 DEPred=-9.65D-05 R= 1.26D+00 SS= 1.41D+00 RLast= 3.36D-02 DXNew= 5.0454D-01 1.0071D-01 Trust test= 1.26D+00 RLast= 3.36D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15976 R2 -0.01111 0.15976 R3 -0.01111 -0.01111 0.15976 R4 -0.01111 -0.01111 -0.01111 0.15976 A1 0.00006 0.00006 0.00006 0.00006 0.25000 A2 -0.00011 -0.00011 -0.00011 -0.00011 0.00000 A3 0.00005 0.00005 0.00005 0.00005 0.00000 A4 0.00006 0.00006 0.00006 0.00006 0.00000 A5 -0.00010 -0.00010 -0.00010 -0.00010 0.00000 A6 0.00005 0.00005 0.00005 0.00005 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00902 D2 0.00000 0.00902 D3 0.00000 0.00000 0.00902 D4 0.00000 0.00000 0.00000 0.00902 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08316 0.09284 0.12642 0.13754 0.17088 Eigenvalues --- 0.17088 0.17088 0.25000 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 8.31641392D-02 Quartic linear search produced a step of 0.36208. Iteration 1 RMS(Cart)= 0.00324887 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.70D-07 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.24977 0.00075 0.00608 0.00000 0.00608 4.25585 R2 4.24977 0.00075 0.00608 0.00000 0.00608 4.25585 R3 4.24977 0.00075 0.00608 0.00000 0.00608 4.25585 R4 4.24977 0.00075 0.00608 0.00000 0.00608 4.25585 A1 1.91061 0.00000 -0.00001 -0.00001 -0.00002 1.91060 A2 1.91067 0.00001 0.00001 0.00002 0.00004 1.91071 A3 1.91061 0.00000 -0.00001 -0.00001 -0.00002 1.91060 A4 1.91061 0.00000 -0.00001 -0.00001 -0.00002 1.91060 A5 1.91067 0.00001 0.00001 0.00002 0.00004 1.91071 A6 1.91061 0.00000 -0.00001 -0.00001 -0.00002 1.91060 D1 -2.09438 0.00000 0.00000 0.00001 0.00001 -2.09437 D2 2.09438 0.00000 0.00000 -0.00001 -0.00001 2.09437 D3 -2.09442 0.00000 -0.00001 -0.00001 -0.00002 -2.09444 D4 2.09438 0.00000 0.00000 -0.00001 -0.00001 2.09437 Item Value Threshold Converged? Maximum Force 0.000749 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.006077 0.001800 NO RMS Displacement 0.003249 0.001200 NO Predicted change in Energy=-8.881614D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 3.321799 0.017301 0.000000 2 17 0 1.069701 0.017412 0.000000 3 17 0 4.072473 1.078886 1.838879 4 17 0 4.072551 -2.105979 0.000000 5 17 0 4.072473 1.078885 -1.838879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.252098 0.000000 3 Cl 2.252098 3.677613 0.000000 4 Cl 2.252098 3.677757 3.677613 0.000000 5 Cl 2.252098 3.677613 3.677757 3.677613 0.000000 Stoichiometry AlCl4(1-) Framework group D2D[O(Al),2SGD(Cl2)] Deg. of freedom 2 Full point group D2D NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 17 0 0.000000 1.838879 1.300182 3 17 0 1.838879 0.000000 -1.300182 4 17 0 0.000000 -1.838879 1.300182 5 17 0 -1.838879 0.000000 -1.300182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0685718 1.0685718 1.0684881 Standard basis: 6-31G (6D, 7F) There are 27 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 16 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 65 basis functions, 230 primitive gaussians, 65 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 457.2186982371 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 65 RedAO= T NBF= 27 6 16 16 NBsUse= 65 1.00D-06 NBFU= 27 6 16 16 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (E) (E) (A1) (A1) (B2) (E) (E) (B2) (E) (E) (A1) (B2) (E) (E) (E) (E) (A2) (A1) (B1) (A1) (B2) (E) (E) (A1) (E) (E) (B2) (A1) (B2) (E) (E) (B1) (A1) (E) (E) (B2) (A2) (E) (E) Virtual (A1) (B2) (E) (E) (A1) (E) (E) (B2) (B1) (A1) (E) (E) (B2) (A1) (A2) (E) (E) (E) (E) (B2) (B2) (E) (E) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3253792. SCF Done: E(RB3LYP) = -2083.52960700 A.U. after 6 cycles Convg = 0.3606D-08 -V/T = 2.0020 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 0.000000000 0.000000000 0.000000000 2 17 0.000000033 0.000001431 0.000000000 3 17 -0.000000685 -0.000000969 0.000000800 4 17 0.000001338 0.000000508 0.000000000 5 17 -0.000000685 -0.000000969 -0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001431 RMS 0.000000739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000004390 RMS 0.000001809 Search for a local minimum. Step number 3 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.09D-06 DEPred=-8.88D-06 R= 1.02D+00 SS= 1.41D+00 RLast= 1.22D-02 DXNew= 5.0454D-01 3.6465D-02 Trust test= 1.02D+00 RLast= 1.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15899 R2 -0.01189 0.15899 R3 -0.01189 -0.01189 0.15899 R4 -0.01189 -0.01189 -0.01189 0.15899 A1 0.00016 0.00016 0.00016 0.00016 0.25000 A2 -0.00029 -0.00029 -0.00029 -0.00029 0.00000 A3 0.00012 0.00012 0.00012 0.00012 0.00000 A4 0.00015 0.00015 0.00015 0.00015 0.00000 A5 -0.00026 -0.00026 -0.00026 -0.00026 0.00000 A6 0.00012 0.00012 0.00012 0.00012 0.00000 D1 0.00001 0.00001 0.00001 0.00001 0.00000 D2 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 D3 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 D4 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00902 D2 0.00000 0.00902 D3 0.00000 0.00000 0.00902 D4 0.00000 0.00000 0.00000 0.00902 ITU= 1 1 0 Eigenvalues --- 0.08316 0.09284 0.12333 0.13754 0.17088 Eigenvalues --- 0.17088 0.17088 0.25000 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99998 0.00002 Iteration 1 RMS(Cart)= 0.00001834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.09D-07 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.25585 0.00000 0.00000 0.00000 0.00000 4.25585 R2 4.25585 0.00000 0.00000 0.00000 0.00000 4.25585 R3 4.25585 0.00000 0.00000 0.00000 0.00000 4.25585 R4 4.25585 0.00000 0.00000 0.00000 0.00000 4.25585 A1 1.91060 0.00000 0.00000 -0.00001 -0.00001 1.91059 A2 1.91071 0.00000 0.00000 0.00002 0.00002 1.91072 A3 1.91060 0.00000 0.00000 -0.00001 -0.00001 1.91059 A4 1.91060 0.00000 0.00000 -0.00001 -0.00001 1.91059 A5 1.91071 0.00000 0.00000 0.00002 0.00002 1.91072 A6 1.91060 0.00000 0.00000 -0.00001 -0.00001 1.91059 D1 -2.09437 0.00000 0.00000 0.00000 0.00000 -2.09437 D2 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 D3 -2.09444 0.00000 0.00000 -0.00001 -0.00001 -2.09445 D4 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-9.812883D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2521 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2521 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2521 -DE/DX = 0.0 ! ! R4 R(1,5) 2.2521 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4691 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4754 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4691 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4691 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4754 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4691 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -119.9987 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 119.9987 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0026 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 119.9987 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 3.321799 0.017301 0.000000 2 17 0 1.069701 0.017412 0.000000 3 17 0 4.072473 1.078886 1.838879 4 17 0 4.072551 -2.105979 0.000000 5 17 0 4.072473 1.078885 -1.838879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.252098 0.000000 3 Cl 2.252098 3.677613 0.000000 4 Cl 2.252098 3.677757 3.677613 0.000000 5 Cl 2.252098 3.677613 3.677757 3.677613 0.000000 Stoichiometry AlCl4(1-) Framework group D2D[O(Al),2SGD(Cl2)] Deg. of freedom 2 Full point group D2D NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 17 0 0.000000 1.838879 1.300182 3 17 0 1.838879 0.000000 -1.300182 4 17 0 0.000000 -1.838879 1.300182 5 17 0 -1.838879 0.000000 -1.300182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0685718 1.0685718 1.0684881 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (E) (E) (A1) (A1) (B2) (E) (E) (B2) (E) (E) (A1) (B2) (E) (E) (E) (E) (A2) (A1) (B1) (A1) (B2) (E) (E) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (B1) (A1) (E) (E) (B2) (A2) (E) (E) Virtual (A1) (B2) (E) (E) (A1) (E) (E) (B2) (B1) (A1) (B2) (E) (E) (A1) (E) (E) (A2) (E) (E) (B2) (B2) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.36299-101.36297-101.36297-101.36297 -56.01212 Alpha occ. eigenvalues -- -9.29610 -9.29603 -9.29603 -9.29603 -7.05648 Alpha occ. eigenvalues -- -7.05648 -7.05648 -7.05646 -7.05040 -7.05040 Alpha occ. eigenvalues -- -7.05040 -7.05039 -7.05039 -7.05039 -7.05036 Alpha occ. eigenvalues -- -7.05036 -4.10022 -2.65297 -2.65297 -2.65297 Alpha occ. eigenvalues -- -0.67231 -0.65223 -0.65223 -0.65223 -0.30547 Alpha occ. eigenvalues -- -0.22951 -0.22951 -0.22951 -0.18059 -0.18058 Alpha occ. eigenvalues -- -0.17637 -0.17637 -0.17637 -0.16082 -0.16082 Alpha occ. eigenvalues -- -0.16082 Alpha virt. eigenvalues -- 0.10745 0.18957 0.18958 0.18958 0.24814 Alpha virt. eigenvalues -- 0.31959 0.31959 0.31960 0.55366 0.55366 Alpha virt. eigenvalues -- 0.55964 0.55964 0.55964 0.57544 0.67252 Alpha virt. eigenvalues -- 0.67252 0.67252 0.73719 0.73719 0.73720 Alpha virt. eigenvalues -- 0.79927 0.79928 0.79928 0.94113 Condensed to atoms (all electrons): 1 2 3 4 5 1 Al 11.236357 0.245892 0.245892 0.245892 0.245892 2 Cl 0.245892 17.289711 -0.030197 -0.030189 -0.030197 3 Cl 0.245892 -0.030197 17.289711 -0.030197 -0.030189 4 Cl 0.245892 -0.030189 -0.030197 17.289711 -0.030197 5 Cl 0.245892 -0.030197 -0.030189 -0.030197 17.289711 Mulliken atomic charges: 1 1 Al 0.780076 2 Cl -0.445019 3 Cl -0.445019 4 Cl -0.445019 5 Cl -0.445019 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.780076 2 Cl -0.445019 3 Cl -0.445019 4 Cl -0.445019 5 Cl -0.445019 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 1410.2595 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.0867 YY= -80.0867 ZZ= -80.0851 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0005 YY= -0.0005 ZZ= 0.0011 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 17.1870 XZZ= 0.0000 YZZ= 0.0000 YYZ= -17.1870 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.6843 YYYY= -680.6843 ZZZZ= -663.9429 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -215.7909 XXZZ= -232.4318 YYZZ= -232.4318 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.572186982371D+02 E-N=-5.884641154101D+03 KE= 2.079416967343D+03 Symmetry A1 KE= 1.028139634563D+03 Symmetry A2 KE= 9.120098372965D+01 Symmetry B1 KE= 4.800381745252D+02 Symmetry B2 KE= 4.800381745252D+02 1|1|UNPC-CHWS-LAP26|FOpt|RB3LYP|6-31G|Al1Cl4(1-)|BW08|11-Mar-2011|0||# opt b3lyp/6-31g geom=connectivity||Title Card Required||-1,1|Al,3.321 7993662,0.0173008469,0.|Cl,1.0697010004,0.0174117491,-0.0000000574|Cl, 4.0724726999,1.0788855621,1.8388785985|Cl,4.0725509709,-2.1059794194,0 .0000000573|Cl,4.0724727935,1.0788854959,-1.8388785985||Version=IA32W- G09RevB.01|State=1-A1|HF=-2083.529607|RMSD=3.606e-009|RMSF=7.392e-007| Dipole=0.,0.,0.|Quadrupole=0.,0.0004079,-0.0004079,0.0005768,0.,0.|PG= D02D [O(Al1),2SGD(Cl2)]||@ THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 11 14:47:38 2011.