Entering Link 1 = C:\G09W\l1.exe PID= 5692. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64W-G09RevC.01 23-Sep-2011 18-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\ec1210\Desktop\Molecular analysis\Day 2\TlBr3OPTI.chk ------------------------------------- # opt b3lyp/lanl2dz 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=6,6=3,11=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=6,6=3,11=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; --------- TlBr3OPTI --------- Charge = 0 Multiplicity = 2 Symbolic Z-Matrix: Ti 0. 0. 0. Br 0. 2.46 0. Br -2.13042 -1.23 0. Br 2.13042 -1.23 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.46 estimate D2E/DX2 ! ! R2 R(1,3) 2.46 estimate D2E/DX2 ! ! R3 R(1,4) 2.46 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 22 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.460000 0.000000 3 35 0 -2.130423 -1.230000 0.000000 4 35 0 2.130423 -1.230000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Ti 0.000000 2 Br 2.460000 0.000000 3 Br 2.460000 4.260845 0.000000 4 Br 2.460000 4.260845 4.260845 0.000000 Stoichiometry Br3Ti(2) Framework group D3H[O(Ti),3C2(Br)] Deg. of freedom 1 Full point group D3H NOp 12 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 22 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.460000 0.000000 3 35 0 2.130422 -1.230000 0.000000 4 35 0 -2.130422 -1.230000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7054688 0.7054688 0.3527344 Standard basis: LANL2DZ (5D, 7F) There are 20 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 46 basis functions, 88 primitive gaussians, 48 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 72.4651159868 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 210 NPrTT= 651 LenC2= 211 LenP2D= 648. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 46 RedAO= T NBF= 20 4 13 9 NBsUse= 46 1.00D-06 NBFU= 20 4 13 9 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.60D-02 ExpMax= 2.02D+01 ExpMxC= 2.02D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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: Alpha Orbitals: Occupied (A1') (E') (E') (A2") (A1') (E') (E') (A1') (E') (E') (E') (E') (E") (E") (A2") (A2') (A1') Virtual (E") (E") (E') (E') (A1') (A2") (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (E") (E") (A2') (E') (E') (A2") (E') (E') (A1') (A1') (E') (E') Beta Orbitals: Occupied (A1') (E') (E') (A2") (A1') (E') (E') (A1') (E') (E') (E') (E') (E") (E") (A2") (A2') Virtual (A1') (E") (E") (E') (E') (A1') (A2") (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (E") (E") (A2') (E') (E') (A2") (E') (E') (A1') (A1') (E') (E') The electronic state of the initial guess is 2-A1'. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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 and R2 ints in memory in canonical form, NReq=2325441. SCF Done: E(UB3LYP) = -97.7496297846 A.U. after 12 cycles Convg = 0.5526D-08 -V/T = 3.5887 = 0.0000 = 0.0000 = 0.5000 = 0.7642 S= 0.5071 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7642, after 0.7502 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1') (A2") (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (E") (E") (A2") (A2') (A1') Virtual (E") (E") (E') (E') (A1') (A2") (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (E") (E") (A2') (E') (E') (A2") (E') (E') (A1') (A1') (E') (E') Beta Orbitals: Occupied (A1') (E') (E') (A2") (A1') (E') (E') (A1') (E') (E') (E') (E') (E") (E") (A2") (A2') Virtual (E") (E") (A1') (E') (E') (A1') (A2") (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (E") (E") (A2') (E') (E') (A2") (E') (E') (A1') (A1') (E') (E') The electronic state is 2-A1'. Alpha occ. eigenvalues -- -2.52755 -1.64846 -1.64734 -1.64734 -0.78040 Alpha occ. eigenvalues -- -0.77396 -0.77396 -0.39273 -0.37035 -0.37035 Alpha occ. eigenvalues -- -0.33887 -0.33887 -0.33683 -0.33683 -0.33151 Alpha occ. eigenvalues -- -0.31508 -0.30815 Alpha virt. eigenvalues -- -0.16811 -0.16811 -0.16232 -0.16232 -0.03952 Alpha virt. eigenvalues -- -0.02020 0.00523 0.00523 0.02962 0.09180 Alpha virt. eigenvalues -- 0.09180 0.20129 0.23542 0.23542 0.28823 Alpha virt. eigenvalues -- 0.28823 0.38949 0.51628 0.51628 0.53289 Alpha virt. eigenvalues -- 0.54338 0.54338 0.56806 0.59244 0.59244 Alpha virt. eigenvalues -- 1.53387 19.12154 19.23441 19.23441 Beta occ. eigenvalues -- -2.48623 -1.61469 -1.61469 -1.58135 -0.78267 Beta occ. eigenvalues -- -0.77657 -0.77657 -0.38530 -0.36708 -0.36708 Beta occ. eigenvalues -- -0.34066 -0.34066 -0.33734 -0.33734 -0.33344 Beta occ. eigenvalues -- -0.31777 Beta virt. eigenvalues -- -0.15341 -0.15341 -0.14063 -0.14060 -0.14060 Beta virt. eigenvalues -- -0.02429 -0.01311 0.00514 0.00514 0.03455 Beta virt. eigenvalues -- 0.09424 0.09424 0.22819 0.23971 0.23971 Beta virt. eigenvalues -- 0.29159 0.29159 0.39328 0.51516 0.51516 Beta virt. eigenvalues -- 0.53177 0.54236 0.54236 0.56761 0.59227 Beta virt. eigenvalues -- 0.59227 1.53590 19.12196 19.23486 19.23486 Condensed to atoms (all electrons): 1 2 3 4 1 Ti 10.500503 0.322198 0.322198 0.322198 2 Br 0.322198 6.857275 -0.000919 -0.000919 3 Br 0.322198 -0.000919 6.857275 -0.000919 4 Br 0.322198 -0.000919 -0.000919 6.857275 Mulliken atomic charges: 1 1 Ti 0.532904 2 Br -0.177635 3 Br -0.177635 4 Br -0.177635 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ti 0.532904 2 Br -0.177635 3 Br -0.177635 4 Br -0.177635 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 1 Ti 1.155207 0.008755 0.008755 0.008755 2 Br 0.008755 -0.070822 0.000788 0.000788 3 Br 0.008755 0.000788 -0.070822 0.000788 4 Br 0.008755 0.000788 0.000788 -0.070822 Mulliken atomic spin densities: 1 1 Ti 1.181472 2 Br -0.060491 3 Br -0.060491 4 Br -0.060491 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 605.3093 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.9675 YY= -70.9675 ZZ= -61.8182 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0498 YY= -3.0498 ZZ= 6.0995 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -7.5114 ZZZ= 0.0000 XYY= 0.0000 XXY= 7.5114 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -962.1287 YYYY= -962.1287 ZZZZ= -95.0860 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -320.7096 XXZZ= -173.1553 YYZZ= -173.1553 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.246511598677D+01 E-N=-5.075542791273D+02 KE= 5.471438794984D+01 Symmetry A1 KE= 2.492087094681D+01 Symmetry A2 KE= 2.408183469687D+00 Symmetry B1 KE= 1.596146064708D+01 Symmetry B2 KE= 1.142387288627D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ti(47) 0.00001 -0.00293 -0.00105 -0.00098 2 Br(79) 0.00000 -0.00011 -0.00004 -0.00004 3 Br(79) 0.00000 -0.00011 -0.00004 -0.00004 4 Br(79) 0.00000 -0.00011 -0.00004 -0.00004 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.353387 -0.353387 0.706773 2 Atom -0.009025 0.017208 -0.008183 3 Atom 0.010650 -0.002467 -0.008183 4 Atom 0.010650 -0.002467 -0.008183 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom -0.011360 0.000000 0.000000 4 Atom 0.011360 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3534 10.646 3.799 3.551 0.0610 0.9981 0.0000 1 Ti(47) Bbb -0.3534 10.646 3.799 3.551 0.9981 -0.0610 0.0000 Bcc 0.7068 -21.293 -7.598 -7.102 0.0000 0.0000 1.0000 Baa -0.0090 -1.211 -0.432 -0.404 1.0000 0.0000 0.0000 2 Br(79) Bbb -0.0082 -1.098 -0.392 -0.366 0.0000 0.0000 1.0000 Bcc 0.0172 2.308 0.824 0.770 0.0000 1.0000 0.0000 Baa -0.0090 -1.211 -0.432 -0.404 0.5000 0.8660 0.0000 3 Br(79) Bbb -0.0082 -1.098 -0.392 -0.366 0.0000 0.0000 1.0000 Bcc 0.0172 2.308 0.824 0.770 0.8660 -0.5000 0.0000 Baa -0.0090 -1.211 -0.432 -0.404 -0.5000 0.8660 0.0000 4 Br(79) Bbb -0.0082 -1.098 -0.392 -0.366 0.0000 0.0000 1.0000 Bcc 0.0172 2.308 0.824 0.770 0.8660 0.5000 0.0000 --------------------------------------------------------------------------------- 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 210 NPrTT= 651 LenC2= 211 LenP2D= 648. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 22 0.000000000 0.000000000 0.000000000 2 35 0.000000000 -0.016201134 0.000000000 3 35 0.014030593 0.008100567 0.000000000 4 35 -0.014030593 0.008100567 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.016201134 RMS 0.008100567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016201134 RMS 0.010606132 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 0.09549 R2 0.00000 0.09549 R3 0.00000 0.00000 0.09549 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 0.00770 ITU= 0 Eigenvalues --- 0.00770 0.09549 0.09549 0.09549 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-7.63558051D-03 EMin= 7.70201436D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10284593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.61D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.64873 -0.01620 0.00000 -0.15710 -0.15710 4.49163 R2 4.64873 -0.01620 0.00000 -0.15710 -0.15710 4.49163 R3 4.64873 -0.01620 0.00000 -0.15710 -0.15710 4.49163 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.016201 0.000450 NO RMS Force 0.010606 0.000300 NO Maximum Displacement 0.157100 0.001800 NO RMS Displacement 0.102846 0.001200 NO Predicted change in Energy=-4.100464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 22 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.376866 0.000000 3 35 0 -2.058427 -1.188433 0.000000 4 35 0 2.058427 -1.188433 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Ti 0.000000 2 Br 2.376866 0.000000 3 Br 2.376866 4.116853 0.000000 4 Br 2.376866 4.116853 4.116853 0.000000 Stoichiometry Br3Ti(2) Framework group D3H[O(Ti),3C2(Br)] Deg. of freedom 1 Full point group D3H NOp 12 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 22 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.376866 0.000000 3 35 0 2.058427 -1.188433 0.000000 4 35 0 -2.058427 -1.188433 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7556810 0.7556810 0.3778405 Standard basis: LANL2DZ (5D, 7F) There are 20 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 46 basis functions, 88 primitive gaussians, 48 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 74.9996658343 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 210 NPrTT= 651 LenC2= 211 LenP2D= 648. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 46 RedAO= T NBF= 20 4 13 9 NBsUse= 46 1.00D-06 NBFU= 20 4 13 9 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: Alpha Orbitals: Occupied (A1') (A2") (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (E") (E") (A2") (A2') (A1') Virtual (E") (E") (E') (E') (A1') (A2") (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (E") (E") (A2') (E') (E') (A2") (E') (E') (A1') (A1') (E') (E') Beta Orbitals: Occupied (A1') (E') (E') (A2") (A1') (E') (E') (A1') (E') (E') (E') (E') (E") (E") (A2") (A2') Virtual (E") (E") (A1') (E') (E') (A1') (A2") (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (E") (E") (A2') (E') (E') (A2") (E') (E') (A1') (A1') (E') (E') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7639 S= 0.5069 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.60D-02 ExpMax= 2.02D+01 ExpMxC= 2.02D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. 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 and R2 ints in memory in canonical form, NReq=2325441. SCF Done: E(UB3LYP) = -97.7534892957 A.U. after 10 cycles Convg = 0.8569D-08 -V/T = 3.5772 = 0.0000 = 0.0000 = 0.5000 = 0.7605 S= 0.5052 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7605, after 0.7501 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 210 NPrTT= 651 LenC2= 211 LenP2D= 648. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 22 0.000000000 0.000000000 0.000000000 2 35 0.000000000 0.000826204 0.000000000 3 35 -0.000715513 -0.000413102 0.000000000 4 35 0.000715513 -0.000413102 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826204 RMS 0.000413102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000826204 RMS 0.000540877 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.86D-03 DEPred=-4.10D-03 R= 9.41D-01 SS= 1.41D+00 RLast= 2.72D-01 DXNew= 5.0454D-01 8.1631D-01 Trust test= 9.41D-01 RLast= 2.72D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.09979 R2 0.00430 0.09979 R3 0.00430 0.00430 0.09979 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 0.00770 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00770 0.09549 0.09549 0.10839 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 7.70201436D-03 Quartic linear search produced a step of -0.04133. Iteration 1 RMS(Cart)= 0.00425052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.49D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49163 0.00083 0.00649 0.00000 0.00649 4.49812 R2 4.49163 0.00083 0.00649 0.00000 0.00649 4.49812 R3 4.49163 0.00083 0.00649 0.00000 0.00649 4.49812 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000826 0.000450 NO RMS Force 0.000541 0.000300 NO Maximum Displacement 0.006493 0.001800 NO RMS Displacement 0.004251 0.001200 NO Predicted change in Energy=-9.239393D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 22 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.380302 0.000000 3 35 0 -2.061402 -1.190151 0.000000 4 35 0 2.061402 -1.190151 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Ti 0.000000 2 Br 2.380302 0.000000 3 Br 2.380302 4.122804 0.000000 4 Br 2.380302 4.122804 4.122804 0.000000 Stoichiometry Br3Ti(2) Framework group D3H[O(Ti),3C2(Br)] Deg. of freedom 1 Full point group D3H NOp 12 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 22 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.380302 0.000000 3 35 0 2.061402 -1.190151 0.000000 4 35 0 -2.061402 -1.190151 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7535010 0.7535010 0.3767505 Standard basis: LANL2DZ (5D, 7F) There are 20 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 46 basis functions, 88 primitive gaussians, 48 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 74.8914080202 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 210 NPrTT= 651 LenC2= 211 LenP2D= 648. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 46 RedAO= T NBF= 20 4 13 9 NBsUse= 46 1.00D-06 NBFU= 20 4 13 9 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: Alpha Orbitals: Occupied (A1') (E') (E') (A2") (A1') (E') (E') (A1') (E') (E') (E') (E') (E") (E") (A2") (A2') (A1') Virtual (E") (E") (E') (E') (A1') (A2") (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A2') (A2") (E') (E') (A1') (E') (E') (A1') Beta Orbitals: Occupied (A1') (E') (E') (A2") (A1') (E') (E') (A1') (E') (E') (E') (E') (E") (E") (A2") (A2') Virtual (E") (E") (A1') (E') (E') (A1') (A2") (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A2') (A2") (E') (E') (A1') (E') (E') (A1') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7605 S= 0.5052 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 and R2 ints in memory in canonical form, NReq=2325441. SCF Done: E(UB3LYP) = -97.7534972947 A.U. after 9 cycles Convg = 0.3235D-08 -V/T = 3.5778 = 0.0000 = 0.0000 = 0.5000 = 0.7606 S= 0.5053 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7606, after 0.7501 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 210 NPrTT= 651 LenC2= 211 LenP2D= 648. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 22 0.000000000 0.000000000 0.000000000 2 35 0.000000000 -0.000002884 0.000000000 3 35 0.000002498 0.000001442 0.000000000 4 35 -0.000002498 0.000001442 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002884 RMS 0.000001442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000002884 RMS 0.000001888 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.00D-06 DEPred=-9.24D-06 R= 8.66D-01 SS= 1.41D+00 RLast= 1.12D-02 DXNew= 8.4853D-01 3.3737D-02 Trust test= 8.66D-01 RLast= 1.12D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.10623 R2 0.01073 0.10623 R3 0.01073 0.01073 0.10623 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 0.00770 ITU= 1 1 0 Eigenvalues --- 0.00770 0.09549 0.09549 0.12769 0.25000 Eigenvalues --- 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: 0.99652 0.00348 Iteration 1 RMS(Cart)= 0.00001479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.38D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.49812 0.00000 -0.00002 0.00000 -0.00002 4.49810 R2 4.49812 0.00000 -0.00002 0.00000 -0.00002 4.49810 R3 4.49812 0.00000 -0.00002 0.00000 -0.00002 4.49810 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-9.773294D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3803 -DE/DX = 0.0 ! ! R2 R(1,3) 2.3803 -DE/DX = 0.0 ! ! R3 R(1,4) 2.3803 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -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 22 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.380302 0.000000 3 35 0 -2.061402 -1.190151 0.000000 4 35 0 2.061402 -1.190151 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Ti 0.000000 2 Br 2.380302 0.000000 3 Br 2.380302 4.122804 0.000000 4 Br 2.380302 4.122804 4.122804 0.000000 Stoichiometry Br3Ti(2) Framework group D3H[O(Ti),3C2(Br)] Deg. of freedom 1 Full point group D3H NOp 12 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 22 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.380302 0.000000 3 35 0 2.061402 -1.190151 0.000000 4 35 0 -2.061402 -1.190151 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7535010 0.7535010 0.3767505 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1') (E') (E') (A2") (A1') (E') (E') (A1') (E') (E') (E') (E') (E") (E") (A2") (A2') (A1') Virtual (E") (E") (E') (E') (A1') (A2") (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A2') (A2") (E') (E') (A1') (E') (E') (A1') Beta Orbitals: Occupied (A1') (E') (E') (A2") (A1') (E') (E') (A1') (E') (E') (E') (E') (E") (E") (A2") (A2') Virtual (E") (E") (A1') (E') (E') (A1') (A2") (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A2') (A2") (E') (E') (A1') (E') (E') (A1') The electronic state is 2-A1'. Alpha occ. eigenvalues -- -2.51379 -1.63554 -1.63554 -1.63438 -0.78550 Alpha occ. eigenvalues -- -0.77733 -0.77733 -0.39494 -0.37396 -0.37396 Alpha occ. eigenvalues -- -0.34275 -0.34275 -0.34103 -0.34103 -0.33507 Alpha occ. eigenvalues -- -0.31616 -0.29704 Alpha virt. eigenvalues -- -0.15588 -0.15588 -0.14695 -0.14695 -0.02823 Alpha virt. eigenvalues -- -0.01450 0.00663 0.00663 0.03137 0.10077 Alpha virt. eigenvalues -- 0.10077 0.19914 0.24169 0.24169 0.28886 Alpha virt. eigenvalues -- 0.28886 0.39336 0.51524 0.51524 0.53954 Alpha virt. eigenvalues -- 0.53954 0.54087 0.57218 0.60329 0.60329 Alpha virt. eigenvalues -- 1.78767 19.23655 19.23655 19.34958 Beta occ. eigenvalues -- -2.47405 -1.60442 -1.60442 -1.56930 -0.78732 Beta occ. eigenvalues -- -0.77954 -0.77954 -0.38802 -0.37044 -0.37044 Beta occ. eigenvalues -- -0.34439 -0.34439 -0.34125 -0.34125 -0.33661 Beta occ. eigenvalues -- -0.31847 Beta virt. eigenvalues -- -0.14192 -0.14192 -0.13303 -0.12697 -0.12697 Beta virt. eigenvalues -- -0.01257 -0.00782 0.00651 0.00651 0.03733 Beta virt. eigenvalues -- 0.10330 0.10330 0.22761 0.24621 0.24621 Beta virt. eigenvalues -- 0.29231 0.29231 0.39681 0.51417 0.51417 Beta virt. eigenvalues -- 0.53865 0.53865 0.53989 0.57185 0.60325 Beta virt. eigenvalues -- 0.60325 1.78926 19.23691 19.23691 19.34991 Condensed to atoms (all electrons): 1 2 3 4 1 Ti 10.546183 0.323771 0.323771 0.323771 2 Br 0.323771 6.841128 -0.002033 -0.002033 3 Br 0.323771 -0.002033 6.841128 -0.002033 4 Br 0.323771 -0.002033 -0.002033 6.841128 Mulliken atomic charges: 1 1 Ti 0.482502 2 Br -0.160834 3 Br -0.160834 4 Br -0.160834 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ti 0.482502 2 Br -0.160834 3 Br -0.160834 4 Br -0.160834 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 1 Ti 1.128881 0.009358 0.009358 0.009358 2 Br 0.009358 -0.063522 0.000922 0.000922 3 Br 0.009358 0.000922 -0.063522 0.000922 4 Br 0.009358 0.000922 0.000922 -0.063522 Mulliken atomic spin densities: 1 1 Ti 1.156955 2 Br -0.052318 3 Br -0.052318 4 Br -0.052318 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 574.5762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.8175 YY= -69.8175 ZZ= -61.6918 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7086 YY= -2.7086 ZZ= 5.4172 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -6.6161 ZZZ= 0.0000 XYY= 0.0000 XXY= 6.6161 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -900.2609 YYYY= -900.2609 ZZZZ= -95.0173 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -300.0870 XXZZ= -163.0749 YYZZ= -163.0749 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.489140802024D+01 E-N=-5.151724486875D+02 KE= 5.502381669416D+01 Symmetry A1 KE= 2.504047735777D+01 Symmetry A2 KE= 2.438253844003D+00 Symmetry B1 KE= 1.609188401610D+01 Symmetry B2 KE= 1.145320147628D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ti(47) 0.00001 -0.00184 -0.00066 -0.00062 2 Br(79) 0.00000 -0.00005 -0.00002 -0.00002 3 Br(79) 0.00000 -0.00005 -0.00002 -0.00002 4 Br(79) 0.00000 -0.00005 -0.00002 -0.00002 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.341401 -0.341401 0.682802 2 Atom -0.009623 0.018505 -0.008882 3 Atom 0.011473 -0.002591 -0.008882 4 Atom 0.011473 -0.002591 -0.008882 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom -0.012180 0.000000 0.000000 4 Atom 0.012180 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3414 10.285 3.670 3.431 -0.5467 0.8373 0.0000 1 Ti(47) Bbb -0.3414 10.285 3.670 3.431 0.8373 0.5467 0.0000 Bcc 0.6828 -20.571 -7.340 -6.862 0.0000 0.0000 1.0000 Baa -0.0096 -1.291 -0.461 -0.431 1.0000 0.0000 0.0000 2 Br(79) Bbb -0.0089 -1.191 -0.425 -0.397 0.0000 0.0000 1.0000 Bcc 0.0185 2.482 0.886 0.828 0.0000 1.0000 0.0000 Baa -0.0096 -1.291 -0.461 -0.431 0.5000 0.8660 0.0000 3 Br(79) Bbb -0.0089 -1.191 -0.425 -0.397 0.0000 0.0000 1.0000 Bcc 0.0185 2.482 0.886 0.828 0.8660 -0.5000 0.0000 Baa -0.0096 -1.291 -0.461 -0.431 -0.5000 0.8660 0.0000 4 Br(79) Bbb -0.0089 -1.191 -0.425 -0.397 0.0000 0.0000 1.0000 Bcc 0.0185 2.482 0.886 0.828 0.8660 0.5000 0.0000 --------------------------------------------------------------------------------- 1|1|UNPC-CHWS-LAP68|FOpt|UB3LYP|LANL2DZ|Br3Ti1(2)|EC1210|18-Jan-2013|0 ||# opt b3lyp/lanl2dz geom=connectivity||TlBr3OPTI||0,2|Ti,0.,0.,0.|Br ,-0.0000000032,2.3803022275,0.|Br,-2.061402196,-1.1901511165,0.|Br,2.0 614021993,-1.1901511109,0.||Version=EM64W-G09RevC.01|State=2-A1'|HF=-9 7.7534973|S2=0.760638|S2-1=0.|S2A=0.750096|RMSD=3.235e-009|RMSF=1.442e -006|Dipole=0.,0.,0.|Quadrupole=-2.0137725,-2.0137725,4.0275451,0.,0., 0.|PG=D03H [O(Ti1),3C2(Br1)]||@ UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 18 23:36:25 2013.