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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 02-Dec-2010 ****************************************** %chk=F:\3rd year computational lab\Module 2\TlBr3 molecule\TlBr3_opt.chk ------------------------------ # hf/lanl2dz geom=connectivity ------------------------------ 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ------------------ TlBr3 Optimisation ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Tl 0. 0. 0. Br 2.32961 1.345 0. Br 0. -2.69 0. Br -2.32961 1.345 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 81 0 0.000000 0.000000 0.000000 2 35 0 2.329608 1.345000 0.000000 3 35 0 0.000000 -2.690000 0.000000 4 35 0 -2.329608 1.345000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Tl 0.000000 2 Br 2.690000 0.000000 3 Br 2.690000 4.659217 0.000000 4 Br 2.690000 4.659217 4.659217 0.000000 Stoichiometry Br3Tl Framework group D3H[O(Tl),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 81 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.690000 0.000000 3 35 0 -2.329608 -1.345000 0.000000 4 35 0 2.329608 -1.345000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5899884 0.5899884 0.2949942 Standard basis: LANL2DZ (5D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 66 primitive gaussians, 44 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 70.4003369795 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 378. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 42 RedAO= T NBF= 18 4 12 8 NBsUse= 42 1.00D-06 NBFU= 18 4 12 8 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.44D-02 ExpMax= 8.65D+00 ExpMxC= 8.65D+00 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 81. 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 (E') (E') (A1') (E") (E") (A1') (E') (E') (A1') (E') (E') (A2") (E") (E") (E') (E') (A2') Virtual (A1') (A2") (E') (E') (E') (E') (A2") (E") (E") (A2') (E') (E') (A1') (E') (E') (A2") (E") (E") (A1') (E') (E') (A1') (A1') (E') (E') 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=1335163. SCF Done: E(RHF) = -89.0349511891 A.U. after 10 cycles Convg = 0.1553D-08 -V/T = 2.9505 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (E") (E") (A1') (E') (E') (A1') (E') (E') (A2") (E") (E") (A2') (E') (E') Virtual (A1') (A2") (E') (E') (A2") (E') (E') (E") (E") (A2') (E') (E') (A1') (E') (E') (A2") (E") (E") (A1') (E') (E') (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -1.02042 -1.02042 -1.01940 -0.98208 -0.98208 Alpha occ. eigenvalues -- -0.96330 -0.95677 -0.95677 -0.58046 -0.45802 Alpha occ. eigenvalues -- -0.45802 -0.44687 -0.43374 -0.43374 -0.43150 Alpha occ. eigenvalues -- -0.42278 -0.42278 Alpha virt. eigenvalues -- -0.09084 -0.00565 0.09590 0.09590 0.21427 Alpha virt. eigenvalues -- 0.24621 0.24621 0.66848 0.66848 0.70371 Alpha virt. eigenvalues -- 0.70813 0.70813 0.73091 0.73167 0.73167 Alpha virt. eigenvalues -- 0.74760 1.57172 1.57172 1.58273 1.61121 Alpha virt. eigenvalues -- 1.61121 8.73660 18.11962 18.68066 18.68066 Condensed to atoms (all electrons): 1 2 3 4 1 Tl 11.337706 0.262778 0.262778 0.262778 2 Br 0.262778 7.040376 -0.005917 -0.005917 3 Br 0.262778 -0.005917 7.040376 -0.005917 4 Br 0.262778 -0.005917 -0.005917 7.040376 Mulliken atomic charges: 1 1 Tl 0.873959 2 Br -0.291320 3 Br -0.291320 4 Br -0.291320 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Tl 0.873959 2 Br -0.291320 3 Br -0.291320 4 Br -0.291320 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 713.0291 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= -81.4205 YY= -81.4205 ZZ= -66.3217 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0329 YY= -5.0329 ZZ= 10.0658 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -10.9972 ZZZ= 0.0000 XYY= 0.0000 XXY= 10.9972 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1166.6602 YYYY= -1166.6602 ZZZZ= -93.2374 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -388.8867 XXZZ= -209.9135 YYZZ= -209.9135 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.040033697954D+01 E-N=-3.405397598194D+02 KE= 4.564748213989D+01 Symmetry A1 KE= 1.783295070736D+01 Symmetry A2 KE= 7.749879066872D+00 Symmetry B1 KE= 1.111953580969D+01 Symmetry B2 KE= 8.945116555963D+00 1|1|UNPC-CHWS-LAP11|SP|RHF|LANL2DZ|Br3Tl1|CBL08|02-Dec-2010|0||# hf/la nl2dz geom=connectivity||TlBr3 Optimisation||0,1|Tl,0,0.,0.,0.|Br,0,2. 32960834,1.345,0.|Br,0,0.,-2.69,0.|Br,0,-2.32960834,1.345,0.||Version= IA32W-G09RevB.01|State=1-A1'|HF=-89.0349512|RMSD=1.553e-009|Dipole=0., 0.,0.|Quadrupole=-3.7418545,-3.7418545,7.4837091,0.,0.,0.|PG=D03H [O(T l1),3C2(Br1)]||@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 02 14:35:19 2010.