Entering Link 1 = C:\G09W\l1.exe PID= 4432. 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 24-Oct-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\sm6909\Desktop\3yrlab\Mod_2_Inorganic\tlbr3_optimisatio n.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Tl -0.05643 0.41761 0. B -1.27143 2.52205 0. B 2.37357 0.41761 0. B -1.27143 -1.68683 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.43 estimate D2E/DX2 ! ! R2 R(1,3) 2.43 estimate D2E/DX2 ! ! R3 R(1,4) 2.43 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 -0.056433 0.417607 0.000000 2 5 0 -1.271433 2.522049 0.000000 3 5 0 2.373567 0.417607 0.000000 4 5 0 -1.271433 -1.686835 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Tl 0.000000 2 B 2.430000 0.000000 3 B 2.430000 4.208883 0.000000 4 B 2.430000 4.208883 4.208883 0.000000 Stoichiometry B3Tl Framework group D3H[O(Tl),3C2(B)] 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 5 0 0.000000 2.430000 0.000000 3 5 0 2.104442 -1.215000 0.000000 4 5 0 -2.104442 -1.215000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1826690 5.1826690 2.5913345 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 8 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. 45 basis functions, 105 primitive gaussians, 47 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 51.8944860148 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= 231 NPrTT= 1572 LenC2= 232 LenP2D= 1263. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 45 RedAO= T NBF= 20 4 13 8 NBsUse= 45 1.00D-06 NBFU= 20 4 13 8 Defaulting to unpruned grid for atomic number 81. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.44D-02 ExpMax= 2.79D+03 ExpMxC= 9.65D+01 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') (A1') (E') (E') Virtual (A2") (E") (E") (E') (E') (A2') (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E") (E") (E') (E') (A2') (A2") (E') (E') (A1') (E') (E') (E") (E") (A1') (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=1564213. Defaulting to unpruned grid for atomic number 81. SCF Done: E(RB3LYP) = -125.651494019 A.U. after 10 cycles Convg = 0.7362D-09 -V/T = 2.1759 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') Virtual (A2") (E') (E') (E") (E") (A2') (A2") (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (E') (E') (A2') (A2") (E') (E') (A1') (E') (E') (E") (E") (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.85735 -6.85735 -6.85732 -0.76598 -0.76256 Alpha occ. eigenvalues -- -0.76256 -0.76123 -0.76123 -0.48491 -0.40142 Alpha occ. eigenvalues -- -0.40142 -0.27728 -0.18186 -0.18186 Alpha virt. eigenvalues -- -0.14868 -0.10608 -0.10608 -0.10131 -0.10131 Alpha virt. eigenvalues -- -0.09426 -0.00257 0.00247 0.06600 0.06600 Alpha virt. eigenvalues -- 0.15292 0.17478 0.17726 0.17726 0.19462 Alpha virt. eigenvalues -- 0.19462 0.23040 0.23040 0.23692 0.24354 Alpha virt. eigenvalues -- 0.25009 0.25009 0.40181 0.61633 0.61633 Alpha virt. eigenvalues -- 1.35829 1.35829 1.39378 1.45729 1.45729 Alpha virt. eigenvalues -- 9.79015 Condensed to atoms (all electrons): 1 2 3 4 1 Tl 12.330030 0.099812 0.099812 0.099812 2 B 0.099812 5.014689 0.004505 0.004505 3 B 0.099812 0.004505 5.014689 0.004505 4 B 0.099812 0.004505 0.004505 5.014689 Mulliken atomic charges: 1 1 Tl 0.370534 2 B -0.123511 3 B -0.123511 4 B -0.123511 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Tl 0.370534 2 B -0.123511 3 B -0.123511 4 B -0.123511 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 426.3749 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= -55.9931 YY= -55.9931 ZZ= -36.0659 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6424 YY= -6.6424 ZZ= 13.2848 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -25.3046 ZZZ= 0.0000 XYY= 0.0000 XXY= 25.3046 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -618.6683 YYYY= -618.6683 ZZZZ= -48.6148 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -206.2228 XXZZ= -78.3059 YYZZ= -78.3059 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.189448601479D+01 E-N=-3.985597288381D+02 KE= 1.068517277962D+02 Symmetry A1 KE= 6.238977150305D+01 Symmetry A2 KE= 6.525076491859D+00 Symmetry B1 KE= 3.141180330948D+01 Symmetry B2 KE= 6.525076491859D+00 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 231 NPrTT= 1572 LenC2= 232 LenP2D= 1263. 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 5 -0.008101281 0.014031831 0.000000000 3 5 0.016202563 0.000000000 0.000000000 4 5 -0.008101281 -0.014031831 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.016202563 RMS 0.008101281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016202563 RMS 0.010607067 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 0.07312 R2 0.00000 0.07312 R3 0.00000 0.00000 0.07312 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 0.07312 0.07312 0.07312 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-9.52924370D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.884 Iteration 1 RMS(Cart)= 0.11338934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.38D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.59203 0.01620 0.00000 0.17321 0.17321 4.76524 R2 4.59203 0.01620 0.00000 0.17321 0.17321 4.76524 R3 4.59203 0.01620 0.00000 0.17321 0.17321 4.76524 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 0.016203 0.000450 NO RMS Force 0.010607 0.000300 NO Maximum Displacement 0.173205 0.001800 NO RMS Displacement 0.113389 0.001200 NO Predicted change in Energy=-5.128771D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 81 0 -0.056433 0.417607 0.000000 2 5 0 -1.317261 2.601426 0.000000 3 5 0 2.465223 0.417607 0.000000 4 5 0 -1.317262 -1.766211 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Tl 0.000000 2 B 2.521656 0.000000 3 B 2.521656 4.367637 0.000000 4 B 2.521656 4.367637 4.367637 0.000000 Stoichiometry B3Tl Framework group D3H[O(Tl),3C2(B)] 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 5 0 0.000000 2.521656 0.000000 3 5 0 2.183818 -1.260828 0.000000 4 5 0 -2.183818 -1.260828 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8127608 4.8127608 2.4063804 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 8 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. 45 basis functions, 105 primitive gaussians, 47 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 50.0082453574 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= 231 NPrTT= 1572 LenC2= 232 LenP2D= 1257. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 45 RedAO= T NBF= 20 4 13 8 NBsUse= 45 1.00D-06 NBFU= 20 4 13 8 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') (A1') (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') Virtual (A2") (E') (E') (E") (E") (A2') (A2") (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (E') (E') (A2') (A2") (E') (E') (A1') (E') (E') (E") (E") (A1') (E') (E') (A1') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.44D-02 ExpMax= 2.79D+03 ExpMxC= 9.65D+01 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=1564213. Defaulting to unpruned grid for atomic number 81. SCF Done: E(RB3LYP) = -125.657411051 A.U. after 9 cycles Convg = 0.9308D-08 -V/T = 2.1761 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 231 NPrTT= 1572 LenC2= 232 LenP2D= 1257. 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 5 -0.003525177 0.006105786 0.000000000 3 5 0.007050354 0.000000000 0.000000000 4 5 -0.003525177 -0.006105786 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007050354 RMS 0.003525177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007050354 RMS 0.004615540 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= -5.92D-03 DEPred=-5.13D-03 R= 1.15D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.15D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.06636 R2 -0.00676 0.06636 R3 -0.00676 -0.00676 0.06636 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 0.05284 0.07312 0.07312 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of 1.10382. Iteration 1 RMS(Cart)= 0.12516159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.53D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76524 0.00705 0.19119 0.00000 0.19119 4.95643 R2 4.76524 0.00705 0.19119 0.00000 0.19119 4.95643 R3 4.76524 0.00705 0.19119 0.00000 0.19119 4.95643 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 0.007050 0.000450 NO RMS Force 0.004616 0.000300 NO Maximum Displacement 0.191187 0.001800 NO RMS Displacement 0.125162 0.001200 NO Predicted change in Energy=-1.146639D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 81 0 -0.056433 0.417607 0.000000 2 5 0 -1.367848 2.689043 0.000000 3 5 0 2.566395 0.417607 0.000000 4 5 0 -1.367848 -1.853829 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Tl 0.000000 2 B 2.622828 0.000000 3 B 2.622828 4.542872 0.000000 4 B 2.622828 4.542872 4.542872 0.000000 Stoichiometry B3Tl Framework group D3H[O(Tl),3C2(B)] 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 5 0 0.000000 2.622828 0.000000 3 5 0 2.271436 -1.311414 0.000000 4 5 0 -2.271436 -1.311414 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4486303 4.4486303 2.2243152 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 8 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. 45 basis functions, 105 primitive gaussians, 47 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 48.0792447900 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= 231 NPrTT= 1572 LenC2= 232 LenP2D= 1245. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 45 RedAO= T NBF= 20 4 13 8 NBsUse= 45 1.00D-06 NBFU= 20 4 13 8 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') (A1') (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') Virtual (A2") (E') (E') (E") (E") (A2') (A1') (A2") (E') (E') (A2") (A1') (E') (E') (E") (E") (E') (E') (A2') (E') (E') (A2") (A1') (E') (E') (E") (E") (A1') (E') (E') (A1') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.44D-02 ExpMax= 2.79D+03 ExpMxC= 9.65D+01 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=1564213. Defaulting to unpruned grid for atomic number 81. SCF Done: E(RB3LYP) = -125.659281357 A.U. after 9 cycles Convg = 0.8722D-08 -V/T = 2.1762 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 231 NPrTT= 1572 LenC2= 232 LenP2D= 1245. 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 5 0.000035369 -0.000061261 0.000000000 3 5 -0.000070738 0.000000000 0.000000000 4 5 0.000035369 0.000061261 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070738 RMS 0.000035369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000070738 RMS 0.000046309 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 2 3 DE= -1.87D-03 DEPred=-1.15D-03 R= 1.63D+00 SS= 1.41D+00 RLast= 3.31D-01 DXNew= 8.4853D-01 9.9344D-01 Trust test= 1.63D+00 RLast= 3.31D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.06116 R2 -0.01196 0.06116 R3 -0.01196 -0.01196 0.06116 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 0.03725 0.07312 0.07312 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01218. Iteration 1 RMS(Cart)= 0.00152469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.66D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.95643 -0.00007 -0.00233 0.00000 -0.00233 4.95410 R2 4.95643 -0.00007 -0.00233 0.00000 -0.00233 4.95410 R3 4.95643 -0.00007 -0.00233 0.00000 -0.00233 4.95410 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 0.000071 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.002329 0.001800 NO RMS Displacement 0.001525 0.001200 NO Predicted change in Energy=-1.911912D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 81 0 -0.056433 0.417607 0.000000 2 5 0 -1.367231 2.687976 0.000000 3 5 0 2.565162 0.417607 0.000000 4 5 0 -1.367231 -1.852761 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Tl 0.000000 2 B 2.621596 0.000000 3 B 2.621596 4.540737 0.000000 4 B 2.621596 4.540737 4.540737 0.000000 Stoichiometry B3Tl Framework group D3H[O(Tl),3C2(B)] 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 5 0 0.000000 2.621596 0.000000 3 5 0 2.270369 -1.310798 0.000000 4 5 0 -2.270369 -1.310798 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4528141 4.4528141 2.2264070 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 8 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. 45 basis functions, 105 primitive gaussians, 47 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 48.1018476655 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= 231 NPrTT= 1572 LenC2= 232 LenP2D= 1245. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 45 RedAO= T NBF= 20 4 13 8 NBsUse= 45 1.00D-06 NBFU= 20 4 13 8 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') (A1') (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') Virtual (A2") (E') (E') (E") (E") (A2') (A1') (A2") (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (A2') (E') (E') (A2") (A1') (E') (E') (E") (E") (A1') (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=1564213. Defaulting to unpruned grid for atomic number 81. SCF Done: E(RB3LYP) = -125.659281603 A.U. after 7 cycles Convg = 0.7885D-08 -V/T = 2.1762 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 231 NPrTT= 1572 LenC2= 232 LenP2D= 1245. 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 5 -0.000000272 0.000000471 0.000000000 3 5 0.000000544 0.000000000 0.000000000 4 5 -0.000000272 -0.000000471 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000544 RMS 0.000000272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000544 RMS 0.000000356 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -2.45D-07 DEPred=-1.91D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 4.03D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.05895 R2 -0.01417 0.05895 R3 -0.01417 -0.01417 0.05895 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 1 1 0 Eigenvalues --- 0.00230 0.03061 0.07312 0.07312 0.25000 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.01789041D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.99237 0.00763 Iteration 1 RMS(Cart)= 0.00001164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.40D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.95410 0.00000 0.00002 0.00000 0.00002 4.95412 R2 4.95410 0.00000 0.00002 0.00000 0.00002 4.95412 R3 4.95410 0.00000 0.00002 0.00000 0.00002 4.95412 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 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-1.450863D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.6216 -DE/DX = 0.0 ! ! R2 R(1,3) 2.6216 -DE/DX = 0.0 ! ! R3 R(1,4) 2.6216 -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 -0.056433 0.417607 0.000000 2 5 0 -1.367231 2.687976 0.000000 3 5 0 2.565162 0.417607 0.000000 4 5 0 -1.367231 -1.852761 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Tl 0.000000 2 B 2.621596 0.000000 3 B 2.621596 4.540737 0.000000 4 B 2.621596 4.540737 4.540737 0.000000 Stoichiometry B3Tl Framework group D3H[O(Tl),3C2(B)] 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 5 0 0.000000 2.621596 0.000000 3 5 0 2.270369 -1.310798 0.000000 4 5 0 -2.270369 -1.310798 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4528141 4.4528141 2.2264070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') Virtual (A2") (E') (E') (E") (E") (A2') (A1') (A2") (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (A2') (E') (E') (A2") (A1') (E') (E') (E") (E") (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.85896 -6.85896 -6.85894 -0.74571 -0.74208 Alpha occ. eigenvalues -- -0.74208 -0.73942 -0.73942 -0.45446 -0.39357 Alpha occ. eigenvalues -- -0.39357 -0.28882 -0.17522 -0.17522 Alpha virt. eigenvalues -- -0.13445 -0.10503 -0.10503 -0.09906 -0.09906 Alpha virt. eigenvalues -- -0.09349 -0.03070 -0.01277 0.05646 0.05646 Alpha virt. eigenvalues -- 0.16459 0.17916 0.17916 0.18072 0.19368 Alpha virt. eigenvalues -- 0.19368 0.21269 0.21269 0.23365 0.23993 Alpha virt. eigenvalues -- 0.23993 0.24032 0.40501 0.58903 0.58903 Alpha virt. eigenvalues -- 1.37267 1.37267 1.39089 1.44923 1.44923 Alpha virt. eigenvalues -- 9.72859 Condensed to atoms (all electrons): 1 2 3 4 1 Tl 12.286476 0.115362 0.115362 0.115362 2 B 0.115362 5.006790 0.000163 0.000163 3 B 0.115362 0.000163 5.006790 0.000163 4 B 0.115362 0.000163 0.000163 5.006790 Mulliken atomic charges: 1 1 Tl 0.367438 2 B -0.122479 3 B -0.122479 4 B -0.122479 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Tl 0.367438 2 B -0.122479 3 B -0.122479 4 B -0.122479 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 478.1896 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= -55.6879 YY= -55.6879 ZZ= -36.6361 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3506 YY= -6.3506 ZZ= 12.7012 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -29.2999 ZZZ= 0.0000 XYY= 0.0000 XXY= 29.2999 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -706.4121 YYYY= -706.4121 ZZZZ= -50.8917 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -235.4707 XXZZ= -87.8361 YYZZ= -87.8361 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.810184766551D+01 E-N=-3.912903455287D+02 KE= 1.068329019345D+02 Symmetry A1 KE= 6.235386421446D+01 Symmetry A2 KE= 6.531198015812D+00 Symmetry B1 KE= 3.141664168841D+01 Symmetry B2 KE= 6.531198015812D+00 1|1|UNPC-CHWS-270|FOpt|RB3LYP|LANL2DZ|B3Tl1|SM6909|24-Oct-2011|0||# op t b3lyp/lanl2dz geom=connectivity||Title Card Required||0,1|Tl,-0.0564 3341,0.41760722,0.|B,-1.3672313006,2.6879757663,0.|B,2.5651623723,0.41 76072194,0.|B,-1.3672313017,-1.8527613256,0.||Version=IA32W-G09RevB.01 |State=1-A1'|HF=-125.6592816|RMSD=7.885e-009|RMSF=2.720e-007|Dipole=0. ,0.,0.|Quadrupole=-4.7215125,-4.7215125,9.443025,0.,0.,0.|PG=D03H [O(T l1),3C2(B1)]||@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 24 14:36:09 2011.