Entering Link 1 = C:\G09W\l1.exe PID= 3524. 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 25-Oct-2011 ****************************************** %chk=H:\3rdyearlab\TlBr3_opt_input.chk ------------------------------------- # opt b3lyp/lanl2mb 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=2,11=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=2,11=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; ----------------- TlBr3 optimisaton ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Tl 0. 0. 0. Br -2.32961 1.345 0. Br 2.32961 1.345 0. Br 0. -2.69 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.69 estimate D2E/DX2 ! ! R2 R(1,3) 2.69 estimate D2E/DX2 ! ! R3 R(1,4) 2.69 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 81 0 0.000000 0.000000 0.000000 2 35 0 -2.329608 1.345000 0.000000 3 35 0 2.329608 1.345000 0.000000 4 35 0 0.000000 -2.690000 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: LANL2MB (5D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 4 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. 21 basis functions, 66 primitive gaussians, 22 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= 45 NPrTT= 405 LenC2= 46 LenP2D= 396. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 21 RedAO= T NBF= 9 2 6 4 NBsUse= 21 1.00D-06 NBFU= 9 2 6 4 Defaulting to unpruned grid for atomic number 81. Harris functional with IExCor= 402 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= 402 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") (A2') (E') (E') Virtual (A1') (A2") (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=959177. Defaulting to unpruned grid for atomic number 81. SCF Done: E(RB3LYP) = -91.1589682384 A.U. after 7 cycles Convg = 0.2079D-08 -V/T = 2.9977 ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -0.92797 -0.92797 -0.92302 -0.91940 -0.91940 Alpha occ. eigenvalues -- -0.76985 -0.76012 -0.76012 -0.48076 -0.35048 Alpha occ. eigenvalues -- -0.35048 -0.32618 -0.31305 -0.31305 -0.31286 Alpha occ. eigenvalues -- -0.31286 -0.30945 Alpha virt. eigenvalues -- -0.19419 -0.10130 0.03449 0.03449 Condensed to atoms (all electrons): 1 2 3 4 1 Tl 11.577192 0.188181 0.188181 0.188181 2 Br 0.188181 7.112211 -0.007152 -0.007152 3 Br 0.188181 -0.007152 7.112211 -0.007152 4 Br 0.188181 -0.007152 -0.007152 7.112211 Mulliken atomic charges: 1 1 Tl 0.858263 2 Br -0.286088 3 Br -0.286088 4 Br -0.286088 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Tl 0.858263 2 Br -0.286088 3 Br -0.286088 4 Br -0.286088 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 711.0332 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= -79.3789 YY= -79.3789 ZZ= -67.7204 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8862 YY= -3.8862 ZZ= 7.7724 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -6.7748 ZZZ= 0.0000 XYY= 0.0000 XXY= 6.7748 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1133.2116 YYYY= -1133.2116 ZZZZ= -103.7842 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -377.7372 XXZZ= -208.3711 YYZZ= -208.3711 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.040033697954D+01 E-N=-3.404845966792D+02 KE= 4.563160794379D+01 Symmetry A1 KE= 1.778587196405D+01 Symmetry A2 KE= 7.749051417782D+00 Symmetry B1 KE= 1.121692230391D+01 Symmetry B2 KE= 8.879762258044D+00 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 45 NPrTT= 405 LenC2= 46 LenP2D= 396. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 81. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 81 0.000000000 0.000000000 0.000000000 2 35 -0.011151959 0.006438586 0.000000000 3 35 0.011151959 0.006438586 0.000000000 4 35 0.000000000 -0.012877173 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.012877173 RMS 0.006438586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012877173 RMS 0.008430088 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 0.10302 R2 0.00000 0.10302 R3 0.00000 0.00000 0.10302 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 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.10302 0.10302 0.10302 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-4.62147656D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07831600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.53D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.08336 0.01288 0.00000 0.11963 0.11963 5.20299 R2 5.08336 0.01288 0.00000 0.11963 0.11963 5.20299 R3 5.08336 0.01288 0.00000 0.11963 0.11963 5.20299 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 0.012877 0.000450 NO RMS Force 0.008430 0.000300 NO Maximum Displacement 0.119630 0.001800 NO RMS Displacement 0.078316 0.001200 NO Predicted change in Energy=-2.409947D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 -2.384432 1.376653 0.000000 3 35 0 2.384432 1.376653 0.000000 4 35 0 0.000000 -2.753305 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Tl 0.000000 2 Br 2.753305 0.000000 3 Br 2.753305 4.768865 0.000000 4 Br 2.753305 4.768865 4.768865 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 2.753305 0.000000 3 35 0 2.384432 -1.376653 0.000000 4 35 0 -2.384432 -1.376653 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5631697 0.5631697 0.2815848 Standard basis: LANL2MB (5D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 4 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. 21 basis functions, 66 primitive gaussians, 22 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 68.7816591953 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= 45 NPrTT= 405 LenC2= 46 LenP2D= 393. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 21 RedAO= T NBF= 9 2 6 4 NBsUse= 21 1.00D-06 NBFU= 9 2 6 4 Defaulting to unpruned grid for atomic number 81. 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 (E') (E') (A1') (E") (E") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (E') (E') Harris functional with IExCor= 402 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= 402 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. 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=959177. Defaulting to unpruned grid for atomic number 81. SCF Done: E(RB3LYP) = -91.1618303437 A.U. after 7 cycles Convg = 0.9556D-10 -V/T = 2.9993 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 45 NPrTT= 405 LenC2= 46 LenP2D= 393. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 81. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 81 0.000000000 0.000000000 0.000000000 2 35 -0.003017585 0.001742203 0.000000000 3 35 0.003017585 0.001742203 0.000000000 4 35 0.000000000 -0.003484407 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003484407 RMS 0.001742203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003484407 RMS 0.002281080 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= -2.86D-03 DEPred=-2.41D-03 R= 1.19D+00 SS= 1.41D+00 RLast= 2.07D-01 DXNew= 5.0454D-01 6.2161D-01 Trust test= 1.19D+00 RLast= 2.07D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.09485 R2 -0.00817 0.09485 R3 -0.00817 -0.00817 0.09485 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 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07852 0.10302 0.10302 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.45419. Iteration 1 RMS(Cart)= 0.03557064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.31D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.20299 0.00348 0.05434 0.00000 0.05434 5.25733 R2 5.20299 0.00348 0.05434 0.00000 0.05434 5.25733 R3 5.20299 0.00348 0.05434 0.00000 0.05434 5.25733 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 0.003484 0.000450 NO RMS Force 0.002281 0.000300 NO Maximum Displacement 0.054335 0.001800 NO RMS Displacement 0.035571 0.001200 NO Predicted change in Energy=-2.202752D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 -2.409333 1.391029 0.000000 3 35 0 2.409333 1.391029 0.000000 4 35 0 0.000000 -2.782058 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Tl 0.000000 2 Br 2.782058 0.000000 3 Br 2.782058 4.818666 0.000000 4 Br 2.782058 4.818666 4.818666 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 2.782058 0.000000 3 35 0 2.409333 -1.391029 0.000000 4 35 0 -2.409333 -1.391029 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5515890 0.5515890 0.2757945 Standard basis: LANL2MB (5D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 4 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. 21 basis functions, 66 primitive gaussians, 22 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 68.0707933160 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= 45 NPrTT= 405 LenC2= 46 LenP2D= 393. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 21 RedAO= T NBF= 9 2 6 4 NBsUse= 21 1.00D-06 NBFU= 9 2 6 4 Defaulting to unpruned grid for atomic number 81. 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 (E') (E') (A1') (E") (E") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (E') (E') Harris functional with IExCor= 402 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= 402 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. 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=959177. Defaulting to unpruned grid for atomic number 81. SCF Done: E(RB3LYP) = -91.1621064013 A.U. after 6 cycles Convg = 0.7793D-08 -V/T = 2.9999 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 45 NPrTT= 405 LenC2= 46 LenP2D= 393. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 81. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 81 0.000000000 0.000000000 0.000000000 2 35 0.000022683 -0.000013096 0.000000000 3 35 -0.000022683 -0.000013096 0.000000000 4 35 0.000000000 0.000026192 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026192 RMS 0.000013096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000026192 RMS 0.000017146 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 Update second derivatives using D2CorX and points 1 2 3 DE= -2.76D-04 DEPred=-2.20D-04 R= 1.25D+00 SS= 1.41D+00 RLast= 9.41D-02 DXNew= 8.4853D-01 2.8233D-01 Trust test= 1.25D+00 RLast= 9.41D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.09022 R2 -0.01280 0.09022 R3 -0.01280 -0.01280 0.09022 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 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06461 0.10302 0.10302 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00793. Iteration 1 RMS(Cart)= 0.00028223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.11D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.25733 -0.00003 -0.00043 0.00000 -0.00043 5.25690 R2 5.25733 -0.00003 -0.00043 0.00000 -0.00043 5.25690 R3 5.25733 -0.00003 -0.00043 0.00000 -0.00043 5.25690 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 0.000026 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000431 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-1.586201D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.7821 -DE/DX = 0.0 ! ! R2 R(1,3) 2.7821 -DE/DX = 0.0 ! ! R3 R(1,4) 2.7821 -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 81 0 0.000000 0.000000 0.000000 2 35 0 -2.409333 1.391029 0.000000 3 35 0 2.409333 1.391029 0.000000 4 35 0 0.000000 -2.782058 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Tl 0.000000 2 Br 2.782058 0.000000 3 Br 2.782058 4.818666 0.000000 4 Br 2.782058 4.818666 4.818666 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 2.782058 0.000000 3 35 0 2.409333 -1.391029 0.000000 4 35 0 -2.409333 -1.391029 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5515890 0.5515890 0.2757945 ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -0.91908 -0.91908 -0.91634 -0.91364 -0.91364 Alpha occ. eigenvalues -- -0.76252 -0.75546 -0.75546 -0.47588 -0.34462 Alpha occ. eigenvalues -- -0.34462 -0.32022 -0.30974 -0.30974 -0.30936 Alpha occ. eigenvalues -- -0.30936 -0.30650 Alpha virt. eigenvalues -- -0.21078 -0.10440 0.01425 0.01425 Condensed to atoms (all electrons): 1 2 3 4 1 Tl 11.639234 0.180765 0.180765 0.180765 2 Br 0.180765 7.102232 -0.005086 -0.005086 3 Br 0.180765 -0.005086 7.102232 -0.005086 4 Br 0.180765 -0.005086 -0.005086 7.102232 Mulliken atomic charges: 1 1 Tl 0.818472 2 Br -0.272824 3 Br -0.272824 4 Br -0.272824 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Tl 0.818472 2 Br -0.272824 3 Br -0.272824 4 Br -0.272824 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 748.9630 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= -79.5235 YY= -79.5235 ZZ= -67.6364 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9624 YY= -3.9624 ZZ= 7.9247 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -6.5827 ZZZ= 0.0000 XYY= 0.0000 XXY= 6.5827 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1200.1842 YYYY= -1200.1842 ZZZZ= -102.7803 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -400.0614 XXZZ= -220.3851 YYZZ= -220.3851 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.807079331604D+01 E-N=-3.359795492043D+02 KE= 4.558358112503D+01 Symmetry A1 KE= 1.774501546635D+01 Symmetry A2 KE= 7.745860482740D+00 Symmetry B1 KE= 1.119275176695D+01 Symmetry B2 KE= 8.899953408986D+00 1|1|UNPC-CHWS-122|FOpt|RB3LYP|LANL2MB|Br3Tl1|DS2909|25-Oct-2011|0||# o pt b3lyp/lanl2mb geom=connectivity||TlBr3 optimisaton||0,1|Tl,0.,0.,0. |Br,-2.4093330503,1.3910290852,0.|Br,2.4093330503,1.3910290852,0.|Br,0 .,-2.7820581704,0.||Version=IA32W-G09RevB.01|State=1-A1'|HF=-91.162106 4|RMSD=7.793e-009|RMSF=1.310e-005|Dipole=0.,0.,0.|Quadrupole=-2.945924 5,-2.9459245,5.8918489,0.,0.,0.|PG=D03H [O(Tl1),3C2(Br1)]||@ ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 25 17:50:32 2011.