Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69291/Gau-9322.inp -scrdir=/home/scan-user-1/run/69291/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 9323. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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: EM64L-G09RevC.01 23-Sep-2011 17-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3613008.cx1b/rwf ------------------------------------------------ # opt freq b3lyp/lanl2dz integral=grid=ultrafine ------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1/1,3; 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=-5,75=-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=-5,75=-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 frequency --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Tl 0. 0. 0. Br -2.32961 -1.345 0. Br 0. 2.69 0. Br 2.32961 -1.345 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 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 131072 words long. Raffenetti 2 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= 60 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 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=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 Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. 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') (A2") (E') (E') (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=1518209. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. SCF Done: E(RB3LYP) = -91.2175082286 A.U. after 9 cycles Convg = 0.4840D-09 -V/T = 2.9667 ********************************************************************** 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') (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 -- -0.86283 -0.86283 -0.85960 -0.85352 -0.85352 Alpha occ. eigenvalues -- -0.76710 -0.75788 -0.75788 -0.46721 -0.35392 Alpha occ. eigenvalues -- -0.35392 -0.32579 -0.31413 -0.31413 -0.31400 Alpha occ. eigenvalues -- -0.31400 -0.31034 Alpha virt. eigenvalues -- -0.19523 -0.09100 -0.00623 -0.00623 0.13274 Alpha virt. eigenvalues -- 0.14116 0.14116 0.48252 0.48252 0.51634 Alpha virt. eigenvalues -- 0.52148 0.52148 0.53667 0.53818 0.53818 Alpha virt. eigenvalues -- 0.56175 1.27878 1.27878 1.28870 1.31809 Alpha virt. eigenvalues -- 1.31809 8.41360 17.67071 18.22816 18.22816 Condensed to atoms (all electrons): 1 2 3 4 1 Tl 11.539546 0.227573 0.227573 0.227573 2 Br 0.227573 7.045132 -0.006730 -0.006730 3 Br 0.227573 -0.006730 7.045132 -0.006730 4 Br 0.227573 -0.006730 -0.006730 7.045132 Mulliken atomic charges: 1 1 Tl 0.777736 2 Br -0.259245 3 Br -0.259245 4 Br -0.259245 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Tl 0.777736 2 Br -0.259245 3 Br -0.259245 4 Br -0.259245 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 708.0294 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= -78.0326 YY= -78.0326 ZZ= -66.3727 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8866 YY= -3.8866 ZZ= 7.7733 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -5.9984 ZZZ= 0.0000 XYY= 0.0000 XXY= 5.9984 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1127.8034 YYYY= -1127.8034 ZZZZ= -95.5006 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -375.9345 XXZZ= -207.4924 YYZZ= -207.4924 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.040033697954D+01 E-N=-3.419813297687D+02 KE= 4.638027985231D+01 Symmetry A1 KE= 1.813328974950D+01 Symmetry A2 KE= 7.877680539241D+00 Symmetry B1 KE= 1.132530904906D+01 Symmetry B2 KE= 9.044000514509D+00 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 378. 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. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. 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 0.004753140 0.002744226 0.000000000 3 35 0.000000000 -0.005488453 0.000000000 4 35 -0.004753140 0.002744226 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005488453 RMS 0.002744226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005488453 RMS 0.003593036 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=-8.69853726D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03458489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.16D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.08336 -0.00549 0.00000 -0.05283 -0.05283 5.03053 R2 5.08336 -0.00549 0.00000 -0.05283 -0.05283 5.03053 R3 5.08336 -0.00549 0.00000 -0.05283 -0.05283 5.03053 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 0.005488 0.000450 NO RMS Force 0.003593 0.000300 NO Maximum Displacement 0.052829 0.001800 NO RMS Displacement 0.034585 0.001200 NO Predicted change in Energy=-4.385682D-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 -2.305398 -1.331022 0.000000 3 35 0 0.000000 2.662044 0.000000 4 35 0 2.305398 -1.331022 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Tl 0.000000 2 Br 2.662044 0.000000 3 Br 2.662044 4.610795 0.000000 4 Br 2.662044 4.610795 4.610795 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 2.662044 0.000000 3 35 0 -2.305398 -1.331022 0.000000 4 35 0 2.305398 -1.331022 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6024452 0.6024452 0.3012226 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 131072 words long. Raffenetti 2 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 71.1396620231 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= 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 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 (?A) (?A) (?B) (?C) (?C) (?B) (?A) (?A) (?B) (?A) (?A) (A2") (?A) (?A) (?C) (?C) (?B) Virtual (?B) (A2") (?A) (?A) (A2") (?A) (?A) (?C) (?C) (?B) (?A) (?A) (?B) (?A) (?A) (A2") (?C) (?C) (?B) (?A) (?A) (?B) (?B) (?A) (?A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.44D-02 ExpMax= 8.65D+00 ExpMxC= 8.65D+00 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 Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. 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=1518209. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. SCF Done: E(RB3LYP) = -91.2180793779 A.U. after 7 cycles Convg = 0.8883D-08 -V/T = 2.9659 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 378. 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. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. 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 0.001417214 0.000818229 0.000000000 3 35 0.000000000 -0.001636458 0.000000000 4 35 -0.001417214 0.000818229 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636458 RMS 0.000818229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001636458 RMS 0.001071313 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= -5.71D-04 DEPred=-4.39D-04 R= 1.30D+00 SS= 1.41D+00 RLast= 9.15D-02 DXNew= 5.0454D-01 2.7451D-01 Trust test= 1.30D+00 RLast= 9.15D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.09298 R2 -0.01004 0.09298 R3 -0.01004 -0.01004 0.09298 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 0.07291 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 0.38938. Iteration 1 RMS(Cart)= 0.01346667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.91D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.03053 -0.00164 -0.02057 0.00000 -0.02057 5.00996 R2 5.03053 -0.00164 -0.02057 0.00000 -0.02057 5.00996 R3 5.03053 -0.00164 -0.02057 0.00000 -0.02057 5.00996 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 0.001636 0.000450 NO RMS Force 0.001071 0.000300 NO Maximum Displacement 0.020571 0.001800 NO RMS Displacement 0.013467 0.001200 NO Predicted change in Energy=-5.470850D-05 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 -2.295971 -1.325579 0.000000 3 35 0 0.000000 2.651158 0.000000 4 35 0 2.295971 -1.325579 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Tl 0.000000 2 Br 2.651158 0.000000 3 Br 2.651158 4.591941 0.000000 4 Br 2.651158 4.591941 4.591941 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 2.651158 0.000000 3 35 0 -2.295971 -1.325579 0.000000 4 35 0 2.295971 -1.325579 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6074026 0.6074026 0.3037013 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 131072 words long. Raffenetti 2 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 71.4317581385 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= 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 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 (?A) (?A) (?B) (?C) (?C) (?B) (?A) (?A) (?B) (?A) (?A) (A2") (?A) (?A) (?C) (?C) (?B) Virtual (?B) (A2") (?A) (?A) (A2") (?A) (?A) (?C) (?C) (?B) (?A) (?A) (?B) (?A) (?A) (A2") (?C) (?C) (?B) (?A) (?A) (?B) (?B) (?A) (?A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.44D-02 ExpMax= 8.65D+00 ExpMxC= 8.65D+00 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 Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. 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=1518209. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. SCF Done: E(RB3LYP) = -91.2181302445 A.U. after 7 cycles Convg = 0.3484D-08 -V/T = 2.9656 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 378. 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. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. 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 -0.000001162 -0.000000671 0.000000000 3 35 0.000000000 0.000001342 0.000000000 4 35 0.000001162 -0.000000671 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001342 RMS 0.000000671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000001342 RMS 0.000000878 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= -5.09D-05 DEPred=-5.47D-05 R= 9.30D-01 SS= 1.41D+00 RLast= 3.56D-02 DXNew= 5.0454D-01 1.0689D-01 Trust test= 9.30D-01 RLast= 3.56D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.09522 R2 -0.00780 0.09522 R3 -0.00780 -0.00780 0.09522 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 0.07962 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 -0.00080. Iteration 1 RMS(Cart)= 0.00001077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.12D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.00996 0.00000 0.00002 0.00000 0.00002 5.00998 R2 5.00996 0.00000 0.00002 0.00000 0.00002 5.00998 R3 5.00996 0.00000 0.00002 0.00000 0.00002 5.00998 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 0.000001 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-3.389668D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.6512 -DE/DX = 0.0 ! ! R2 R(1,3) 2.6512 -DE/DX = 0.0 ! ! R3 R(1,4) 2.6512 -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 -2.295971 -1.325579 0.000000 3 35 0 0.000000 2.651158 0.000000 4 35 0 2.295971 -1.325579 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Tl 0.000000 2 Br 2.651158 0.000000 3 Br 2.651158 4.591941 0.000000 4 Br 2.651158 4.591941 4.591941 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 2.651158 0.000000 3 35 0 -2.295971 -1.325579 0.000000 4 35 0 2.295971 -1.325579 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6074026 0.6074026 0.3037013 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (?A) (?A) (?B) (?C) (?C) (?B) (?A) (?A) (?B) (?A) (?A) (A2") (?C) (?C) (?A) (?A) (?B) Virtual (?B) (A2") (?A) (?A) (A2") (?A) (?A) (?C) (?C) (?A) (?A) (?B) (?B) (?A) (?A) (A2") (?C) (?C) (?B) (?A) (?A) (?B) (?B) (?A) (?A) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -0.86509 -0.86509 -0.86088 -0.85379 -0.85379 Alpha occ. eigenvalues -- -0.76895 -0.75847 -0.75847 -0.46887 -0.35596 Alpha occ. eigenvalues -- -0.35596 -0.32777 -0.31487 -0.31487 -0.31482 Alpha occ. eigenvalues -- -0.31482 -0.31093 Alpha virt. eigenvalues -- -0.18790 -0.08860 -0.00122 -0.00122 0.13192 Alpha virt. eigenvalues -- 0.14339 0.14339 0.48263 0.48263 0.51713 Alpha virt. eigenvalues -- 0.51713 0.51919 0.53232 0.54090 0.54090 Alpha virt. eigenvalues -- 0.56383 1.27973 1.27973 1.28965 1.31981 Alpha virt. eigenvalues -- 1.31981 8.40914 17.75901 18.29754 18.29754 Condensed to atoms (all electrons): 1 2 3 4 1 Tl 11.521352 0.235015 0.235015 0.235015 2 Br 0.235015 7.038115 -0.007631 -0.007631 3 Br 0.235015 -0.007631 7.038115 -0.007631 4 Br 0.235015 -0.007631 -0.007631 7.038115 Mulliken atomic charges: 1 1 Tl 0.773604 2 Br -0.257868 3 Br -0.257868 4 Br -0.257868 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Tl 0.773604 2 Br -0.257868 3 Br -0.257868 4 Br -0.257868 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 692.0036 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= -77.7511 YY= -77.7511 ZZ= -66.3064 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8149 YY= -3.8149 ZZ= 7.6298 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -5.7936 ZZZ= 0.0000 XYY= 0.0000 XXY= 5.7936 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1097.2557 YYYY= -1097.2557 ZZZZ= -95.3078 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -365.7519 XXZZ= -202.1954 YYZZ= -202.1954 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.143175813853D+01 E-N=-3.440242990031D+02 KE= 4.640801238044D+01 Symmetry A1 KE= 1.815301725745D+01 Symmetry A2 KE= 7.879036332708D+00 Symmetry B1 KE= 1.133699909644D+01 Symmetry B2 KE= 9.038959693837D+00 1\1\GINC-CX1-15-38-2\FOpt\RB3LYP\LANL2DZ\Br3Tl1\SCAN-USER-1\17-Jan-201 3\0\\# opt freq b3lyp/lanl2dz integral=grid=ultrafine\\TlBr3 frequency \\0,1\Tl,0.,0.,0.\Br,-2.2959705362,-1.3255792093,0.\Br,-0.0000000019,2 .6511584153,0.\Br,2.295970538,-1.325579206,0.\\Version=EM64L-G09RevC.0 1\HF=-91.2181302\RMSD=3.484e-09\RMSF=6.709e-07\Dipole=0.,0.,0.\Quadrup ole=-2.8362843,-2.8362843,5.6725686,0.,0.,0.\PG=D03H [O(Tl1),3C2(Br1)] \\@ LIFE IS SO UNCERTAIN - EAT DESSERT FIRST. Job cpu time: 0 days 0 hours 0 minutes 33.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 17 15:04:26 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/LANL2DZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=6,6=3,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk --------------- TlBr3 frequency --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Tl,0,0.,0.,0. Br,0,-2.2959705362,-1.3255792093,0. Br,0,-0.0000000019,2.6511584153,0. Br,0,2.295970538,-1.325579206,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.6512 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.6512 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.6512 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. 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 -2.295971 -1.325579 0.000000 3 35 0 0.000000 2.651158 0.000000 4 35 0 2.295971 -1.325579 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Tl 0.000000 2 Br 2.651158 0.000000 3 Br 2.651158 4.591941 0.000000 4 Br 2.651158 4.591941 4.591941 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 2.651158 0.000000 3 35 0 -2.295971 -1.325579 0.000000 4 35 0 2.295971 -1.325579 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6074026 0.6074026 0.3037013 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 131072 words long. Raffenetti 2 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 71.4317581385 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= 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 Defaulting to unpruned grid for atomic number 81. Initial guess read from the checkpoint file: chk.chk 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 (?A) (?A) (?B) (?C) (?C) (?B) (?A) (?A) (?B) (?A) (?A) (A2") (?C) (?C) (?A) (?A) (?B) Virtual (?B) (A2") (?A) (?A) (A2") (?A) (?A) (?C) (?C) (?A) (?A) (?B) (?B) (?A) (?A) (A2") (?C) (?C) (?B) (?A) (?A) (?B) (?B) (?A) (?A) 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=1518209. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. SCF Done: E(RB3LYP) = -91.2181302445 A.U. after 1 cycles Convg = 0.7109D-10 -V/T = 2.9656 Range of M.O.s used for correlation: 1 42 NBasis= 42 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 42 NOA= 17 NOB= 17 NVA= 25 NVB= 25 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 378. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 81. Keep R1 ints in memory in canonical form, NReq=1312636. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4. 9 vectors produced by pass 0 Test12= 4.72D-15 1.11D-08 XBig12= 3.06D+02 1.36D+01. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 4.72D-15 1.11D-08 XBig12= 3.60D+01 1.98D+00. 9 vectors produced by pass 2 Test12= 4.72D-15 1.11D-08 XBig12= 6.35D-01 2.96D-01. 9 vectors produced by pass 3 Test12= 4.72D-15 1.11D-08 XBig12= 7.79D-03 3.22D-02. 9 vectors produced by pass 4 Test12= 4.72D-15 1.11D-08 XBig12= 2.03D-05 1.94D-03. 7 vectors produced by pass 5 Test12= 4.72D-15 1.11D-08 XBig12= 2.40D-08 6.30D-05. 3 vectors produced by pass 6 Test12= 4.72D-15 1.11D-08 XBig12= 4.54D-11 2.50D-06. 2 vectors produced by pass 7 Test12= 4.72D-15 1.11D-08 XBig12= 3.19D-14 6.65D-08. Inverted reduced A of dimension 57 with in-core refinement. Isotropic polarizability for W= 0.000000 87.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (?A) (?A) (?B) (?C) (?C) (?B) (?A) (?A) (?B) (?A) (?A) (A2") (?C) (?C) (?A) (?A) (?B) Virtual (?B) (A2") (?A) (?A) (A2") (?A) (?A) (?C) (?C) (?A) (?A) (?B) (?B) (?A) (?A) (A2") (?C) (?C) (?B) (?A) (?A) (?B) (?B) (?A) (?A) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -0.86509 -0.86509 -0.86088 -0.85379 -0.85379 Alpha occ. eigenvalues -- -0.76895 -0.75847 -0.75847 -0.46887 -0.35596 Alpha occ. eigenvalues -- -0.35596 -0.32777 -0.31487 -0.31487 -0.31482 Alpha occ. eigenvalues -- -0.31482 -0.31093 Alpha virt. eigenvalues -- -0.18790 -0.08860 -0.00122 -0.00122 0.13192 Alpha virt. eigenvalues -- 0.14339 0.14339 0.48263 0.48263 0.51713 Alpha virt. eigenvalues -- 0.51713 0.51919 0.53232 0.54090 0.54090 Alpha virt. eigenvalues -- 0.56383 1.27973 1.27973 1.28965 1.31981 Alpha virt. eigenvalues -- 1.31981 8.40914 17.75901 18.29754 18.29754 Condensed to atoms (all electrons): 1 2 3 4 1 Tl 11.521352 0.235015 0.235015 0.235015 2 Br 0.235015 7.038115 -0.007631 -0.007631 3 Br 0.235015 -0.007631 7.038115 -0.007631 4 Br 0.235015 -0.007631 -0.007631 7.038115 Mulliken atomic charges: 1 1 Tl 0.773604 2 Br -0.257868 3 Br -0.257868 4 Br -0.257868 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Tl 0.773604 2 Br -0.257868 3 Br -0.257868 4 Br -0.257868 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Tl 1.442726 2 Br -0.480908 3 Br -0.480908 4 Br -0.480908 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Tl 1.442726 2 Br -0.480908 3 Br -0.480908 4 Br -0.480908 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 692.0036 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= -77.7511 YY= -77.7511 ZZ= -66.3064 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8149 YY= -3.8149 ZZ= 7.6298 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -5.7936 ZZZ= 0.0000 XYY= 0.0000 XXY= 5.7936 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1097.2557 YYYY= -1097.2557 ZZZZ= -95.3078 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -365.7519 XXZZ= -202.1954 YYZZ= -202.1954 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.143175813853D+01 E-N=-3.440242989993D+02 KE= 4.640801237542D+01 Symmetry A1 KE= 1.815301725745D+01 Symmetry A2 KE= 7.879036331461D+00 Symmetry B1 KE= 1.133699909590D+01 Symmetry B2 KE= 9.038959690606D+00 Exact polarizability: 116.714 0.000 116.714 0.000 0.000 27.801 Approx polarizability: 223.368 0.000 223.368 0.000 0.000 34.697 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 378. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Full mass-weighted force constant matrix: Low frequencies --- -0.0013 -0.0006 0.0000 1.8492 2.6414 2.6414 Low frequencies --- 46.6990 46.6991 51.9486 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 ?A ?A A2" Frequencies -- 46.6990 46.6991 51.9486 Red. masses -- 88.4543 88.4542 117.7209 Frc consts -- 0.1137 0.1137 0.1872 IR Inten -- 3.6816 3.6816 5.8464 Atom AN X Y Z X Y Z X Y Z 1 81 0.00 0.28 0.00 -0.28 0.00 0.00 0.00 0.00 0.55 2 35 0.00 0.26 0.00 0.74 0.00 0.00 0.00 0.00 -0.48 3 35 0.43 -0.49 0.00 -0.01 -0.43 0.00 0.00 0.00 -0.48 4 35 -0.43 -0.49 0.00 -0.01 0.43 0.00 0.00 0.00 -0.48 4 5 6 ?B ?A ?A Frequencies -- 165.2765 210.7553 210.7554 Red. masses -- 78.9183 101.4125 101.4125 Frc consts -- 1.2701 2.6540 2.6540 IR Inten -- 0.0000 25.4735 25.4736 Atom AN X Y Z X Y Z X Y Z 1 81 0.00 0.00 0.00 0.00 0.42 0.00 0.42 0.00 0.00 2 35 0.00 0.58 0.00 0.00 -0.74 0.00 0.01 0.00 0.00 3 35 -0.50 -0.29 0.00 -0.32 -0.18 0.00 -0.55 -0.32 0.00 4 35 0.50 -0.29 0.00 0.32 -0.18 0.00 -0.55 0.32 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 81 and mass 204.97450 Atom 2 has atomic number 35 and mass 78.91834 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Molecular mass: 441.72951 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2971.243712971.243715942.48742 X 0.33945 0.94062 0.00000 Y 0.94062 -0.33945 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02915 0.02915 0.01458 Rotational constants (GHZ): 0.60740 0.60740 0.30370 Zero-point vibrational energy 4379.1 (Joules/Mol) 1.04664 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 67.19 67.19 74.74 237.80 303.23 (Kelvin) 303.23 Zero-point correction= 0.001668 (Hartree/Particle) Thermal correction to Energy= 0.008720 Thermal correction to Enthalpy= 0.009664 Thermal correction to Gibbs Free Energy= -0.035057 Sum of electronic and zero-point Energies= -91.216462 Sum of electronic and thermal Energies= -91.209410 Sum of electronic and thermal Enthalpies= -91.208466 Sum of electronic and thermal Free Energies= -91.253187 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.472 17.430 94.124 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.146 Rotational 0.889 2.981 28.768 Vibrational 3.695 11.468 21.210 Vibration 1 0.595 1.979 4.953 Vibration 2 0.595 1.979 4.953 Vibration 3 0.596 1.977 4.742 Vibration 4 0.624 1.885 2.489 Vibration 5 0.643 1.824 2.037 Vibration 6 0.643 1.824 2.037 Q Log10(Q) Ln(Q) Total Bot 0.133340D+17 16.124959 37.129090 Total V=0 0.780098D+17 16.892149 38.895611 Vib (Bot) 0.845574D+02 1.927152 4.437431 Vib (Bot) 1 0.442808D+01 0.646216 1.487967 Vib (Bot) 2 0.442807D+01 0.646215 1.487965 Vib (Bot) 3 0.397861D+01 0.599732 1.380933 Vib (Bot) 4 0.122118D+01 0.086780 0.199819 Vib (Bot) 5 0.942116D+00 -0.025895 -0.059626 Vib (Bot) 6 0.942116D+00 -0.025896 -0.059627 Vib (V=0) 0.494700D+03 2.694342 6.203951 Vib (V=0) 1 0.495622D+01 0.695151 1.600644 Vib (V=0) 2 0.495621D+01 0.695150 1.600642 Vib (V=0) 3 0.450991D+01 0.654168 1.506276 Vib (V=0) 4 0.181958D+01 0.259971 0.598604 Vib (V=0) 5 0.156658D+01 0.194951 0.448892 Vib (V=0) 6 0.156658D+01 0.194951 0.448892 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.364913D+09 8.562190 19.715171 Rotational 0.432133D+06 5.635618 12.976489 ***** 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 -0.000001162 -0.000000671 0.000000000 3 35 0.000000000 0.000001342 0.000000000 4 35 0.000001162 -0.000000671 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001342 RMS 0.000000671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001342 RMS 0.000000878 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.08413 R2 -0.00127 0.08413 R3 -0.00127 -0.00127 0.08413 A1 0.00258 0.00258 -0.00517 0.02665 A2 0.00258 -0.00517 0.00258 -0.01333 0.02665 A3 -0.00517 0.00258 0.00258 -0.01333 -0.01333 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.02665 D1 0.00000 0.02347 ITU= 0 Eigenvalues --- 0.02347 0.03870 0.03870 0.08158 0.08669 Eigenvalues --- 0.08669 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.04D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.00996 0.00000 0.00000 0.00002 0.00002 5.00998 R2 5.00996 0.00000 0.00000 0.00002 0.00002 5.00998 R3 5.00996 0.00000 0.00000 0.00002 0.00002 5.00998 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 0.000001 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-3.309400D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.6512 -DE/DX = 0.0 ! ! R2 R(1,3) 2.6512 -DE/DX = 0.0 ! ! R3 R(1,4) 2.6512 -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 1\1\GINC-CX1-15-38-2\Freq\RB3LYP\LANL2DZ\Br3Tl1\SCAN-USER-1\17-Jan-201 3\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/LANL2DZ Fr eq\\TlBr3 frequency\\0,1\Tl,0.,0.,0.\Br,-2.2959705362,-1.3255792093,0. \Br,-0.0000000019,2.6511584153,0.\Br,2.295970538,-1.325579206,0.\\Vers ion=EM64L-G09RevC.01\HF=-91.2181302\RMSD=7.109e-11\RMSF=6.708e-07\Zero Point=0.0016679\Thermal=0.0087202\Dipole=0.,0.,0.\DipoleDeriv=1.758244 3,-0.0000008,0.,-0.0000008,1.7582452,0.,0.,0.,0.8116874,-0.6938775,-0. 1867094,0.,-0.1867094,-0.478284,0.,0.,0.,-0.2705616,-0.370487,-0.00000 09,0.,0.0000004,-0.8016757,0.,0.,0.,-0.2705622,-0.6938787,0.1867107,0. ,0.1867094,-0.478284,0.,0.,0.,-0.2705622\Polar=116.7141556,0.0001465,1 16.7139864,0.,0.,27.8012955\PG=D03H [O(Tl1),3C2(Br1)]\NImag=0\\0.12723 449,-0.00000015,0.12723466,0.,0.,0.01121973,-0.06256769,-0.03491154,0. ,0.06389426,-0.03491154,-0.02225532,0.,0.03504818,0.02342412,0.,0.,-0. 00373989,0.,0.,0.00126052,-0.00209909,0.,0.,-0.00054498,-0.00214994,0. ,0.00318904,0.00000002,-0.08272395,0.,0.00187674,-0.00070271,0.,0.,0.0 8412934,0.,0.,-0.00373991,0.,0.,0.00123969,0.,0.,0.00126052,-0.0625677 2,0.03491160,0.,-0.00078158,0.00201334,0.,-0.00054498,-0.00187674,0.,0 .06389426,0.03491159,-0.02225532,0.,-0.00201334,-0.00046611,0.,0.00214 994,-0.00070271,0.,-0.03504818,0.02342412,0.,0.,-0.00373991,0.,0.,0.00 123969,0.,0.,0.00123969,0.,0.,0.00126052\\0.,0.,0.,0.00000116,0.000000 67,0.,0.,-0.00000134,0.,-0.00000116,0.00000067,0.\\\@ NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 0 minutes 31.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 17 15:04:35 2013.