Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72247/Gau-27433.inp -scrdir=/home/scan-user-1/run/72247/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 27434. 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 19-Feb-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3855555.cx1b/rwf ------------------------------------- # 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; ----------------- TlBr3Optimisation ----------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Tl 0. 0. 0.00014 Br 0. 2.32974 1.34491 Br 0. -2.32974 1.34491 Br 0. 0. -2.68986 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) 120.0116 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.9942 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.9942 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 0.000143 2 35 0 0.000000 2.329745 1.344907 3 35 0 0.000000 -2.329745 1.344907 4 35 0 0.000000 0.000000 -2.689857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Tl 0.000000 2 Br 2.690000 0.000000 3 Br 2.690000 4.659489 0.000000 4 Br 2.690000 4.659080 4.659080 0.000000 Stoichiometry Br3Tl Framework group C2V[C2(BrTl),SGV(Br2)] Deg. of freedom 3 Full point group C2V NOp 4 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 0.000089 2 35 0 0.000000 2.329745 1.344853 3 35 0 0.000000 -2.329745 1.344853 4 35 0 0.000000 0.000000 -2.689911 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5900574 0.5899194 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 8 symmetry adapted basis functions of B1 symmetry. There are 12 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 70.4003370433 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 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 8 12 NBsUse= 42 1.00D-06 NBFU= 18 4 8 12 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= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) Virtual (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B1) (A2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) 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=1431269. 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) = -91.2175008860 A.U. after 10 cycles Convg = 0.3303D-09 -V/T = 2.9667 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) Virtual (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B1) (A2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -0.86283 -0.86283 -0.85960 -0.85353 -0.85352 Alpha occ. eigenvalues -- -0.76710 -0.75789 -0.75788 -0.46721 -0.35393 Alpha occ. eigenvalues -- -0.35392 -0.32579 -0.31413 -0.31413 -0.31401 Alpha occ. eigenvalues -- -0.31400 -0.31034 Alpha virt. eigenvalues -- -0.19523 -0.09100 -0.00624 -0.00621 0.13273 Alpha virt. eigenvalues -- 0.14116 0.14117 0.48252 0.48253 0.51634 Alpha virt. eigenvalues -- 0.52147 0.52150 0.53667 0.53816 0.53819 Alpha virt. eigenvalues -- 0.56175 1.27876 1.27882 1.28868 1.31809 Alpha virt. eigenvalues -- 1.31809 8.41359 17.67071 18.22794 18.22838 Condensed to atoms (all electrons): 1 2 3 4 1 Tl 11.539544 0.227571 0.227571 0.227575 2 Br 0.227571 7.045128 -0.006726 -0.006732 3 Br 0.227571 -0.006726 7.045128 -0.006732 4 Br 0.227575 -0.006732 -0.006732 7.045143 Mulliken atomic charges: 1 1 Tl 0.777739 2 Br -0.259242 3 Br -0.259242 4 Br -0.259255 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Tl 0.777739 2 Br -0.259242 3 Br -0.259242 4 Br -0.259255 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 708.0295 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0007 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.3727 YY= -78.0332 ZZ= -78.0322 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7733 YY= -3.8872 ZZ= -3.8861 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 6.0025 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0019 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.9971 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.5006 YYYY= -1127.9098 ZZZZ= -1127.6899 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -207.5123 XXZZ= -207.4724 YYZZ= -375.9394 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.040033704334D+01 E-N=-3.419812644749D+02 KE= 4.638024005850D+01 Symmetry A1 KE= 1.813331180027D+01 Symmetry A2 KE= 7.877626549011D+00 Symmetry B1 KE= 9.044028477008D+00 Symmetry B2 KE= 1.132527323222D+01 4 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 -0.000060291 2 35 0.000000000 -0.004783687 -0.002718004 3 35 0.000000000 0.004783687 -0.002718004 4 35 0.000000000 0.000000000 0.005496298 ------------------------------------------------------------------- Cartesian Forces: Max 0.005496298 RMS 0.002750081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005501800 RMS 0.003601052 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=-8.73572128D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03466055 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000563 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.14D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.08336 -0.00550 0.00000 -0.05296 -0.05296 5.03041 R2 5.08336 -0.00550 0.00000 -0.05296 -0.05296 5.03041 R3 5.08336 -0.00550 0.00000 -0.05290 -0.05290 5.03046 A1 2.09460 -0.00013 0.00000 -0.00051 -0.00051 2.09409 A2 2.09429 0.00006 0.00000 0.00025 0.00025 2.09455 A3 2.09429 0.00006 0.00000 0.00025 0.00025 2.09455 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005502 0.000450 NO RMS Force 0.003601 0.000300 NO Maximum Displacement 0.052363 0.001800 NO RMS Displacement 0.034661 0.001200 NO Predicted change in Energy=-4.404582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 81 0 0.000000 0.000000 -0.000142 2 35 0 0.000000 2.305138 1.331196 3 35 0 0.000000 -2.305138 1.331196 4 35 0 0.000000 0.000000 -2.662147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Tl 0.000000 2 Br 2.661977 0.000000 3 Br 2.661977 4.610276 0.000000 4 Br 2.662005 4.610905 4.610905 0.000000 Stoichiometry Br3Tl Framework group C2V[C2(TlBr),SGV(Br2)] Deg. of freedom 3 Full point group C2V NOp 4 Omega: Change in point group or standard orientation. Old FWG=C02V [C2(Br1Tl1),SGV(Br2)] New FWG=C02V [C2(Tl1Br1),SGV(Br2)] 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 -0.000126 2 35 0 0.000000 2.305138 1.331212 3 35 0 0.000000 -2.305138 1.331212 4 35 0 0.000000 0.000000 -2.662131 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6025810 0.6023617 0.3012357 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 8 symmetry adapted basis functions of B1 symmetry. There are 12 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 71.1412026179 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 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 8 12 NBsUse= 42 1.00D-06 NBFU= 18 4 8 12 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 (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) Virtual (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B1) (A2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.44D-02 ExpMax= 8.65D+00 ExpMxC= 8.65D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=1431269. 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) = -91.2180760248 A.U. after 8 cycles Convg = 0.5372D-08 -V/T = 2.9659 4 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 -0.000062185 2 35 0.000000000 -0.001449252 -0.000799592 3 35 0.000000000 0.001449252 -0.000799592 4 35 0.000000000 0.000000000 0.001661370 ------------------------------------------------------------------- Cartesian Forces: Max 0.001661370 RMS 0.000828823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001661370 RMS 0.001085958 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= -5.75D-04 DEPred=-4.40D-04 R= 1.31D+00 SS= 1.41D+00 RLast= 9.17D-02 DXNew= 5.0454D-01 2.7508D-01 Trust test= 1.31D+00 RLast= 9.17D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.09291 R2 -0.01011 0.09291 R3 -0.01015 -0.01015 0.09283 A1 -0.00068 -0.00068 -0.00068 0.24998 A2 0.00034 0.00034 0.00034 0.00001 0.25000 A3 0.00034 0.00034 0.00034 0.00001 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 0.07259 0.10302 0.10302 0.24998 Eigenvalues --- 0.25000 RFO step: Lambda=-6.10499703D-08 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.39423. Iteration 1 RMS(Cart)= 0.01367636 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.18D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.03041 -0.00165 -0.02088 0.00004 -0.02084 5.00957 R2 5.03041 -0.00165 -0.02088 0.00004 -0.02084 5.00957 R3 5.03046 -0.00166 -0.02086 -0.00007 -0.02093 5.00953 A1 2.09409 -0.00011 -0.00020 -0.00040 -0.00060 2.09349 A2 2.09455 0.00005 0.00010 0.00020 0.00030 2.09485 A3 2.09455 0.00005 0.00010 0.00020 0.00030 2.09485 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001661 0.000450 NO RMS Force 0.001086 0.000300 NO Maximum Displacement 0.020257 0.001800 NO RMS Displacement 0.013676 0.001200 NO Predicted change in Energy=-5.638243D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 81 0 0.000000 0.000000 -0.000498 2 35 0 0.000000 2.295191 1.326013 3 35 0 0.000000 -2.295191 1.326013 4 35 0 0.000000 0.000000 -2.651428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Tl 0.000000 2 Br 2.650949 0.000000 3 Br 2.650949 4.590382 0.000000 4 Br 2.650930 4.592160 4.592160 0.000000 Stoichiometry Br3Tl Framework group C2V[C2(TlBr),SGV(Br2)] Deg. of freedom 3 Full point group C2V NOp 4 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 -0.000394 2 35 0 0.000000 2.295191 1.326117 3 35 0 0.000000 -2.295191 1.326117 4 35 0 0.000000 0.000000 -2.651324 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6078154 0.6071878 0.3037507 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 8 symmetry adapted basis functions of B1 symmetry. There are 12 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 71.4375680644 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 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 8 12 NBsUse= 42 1.00D-06 NBFU= 18 4 8 12 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 (B2) (A1) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.44D-02 ExpMax= 8.65D+00 ExpMxC= 8.65D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=1431269. 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) = -91.2181283570 A.U. after 7 cycles Convg = 0.8577D-08 -V/T = 2.9656 4 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 -0.000050256 2 35 0.000000000 -0.000008354 0.000023825 3 35 0.000000000 0.000008354 0.000023825 4 35 0.000000000 0.000000000 0.000002605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050256 RMS 0.000017812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000082853 RMS 0.000038448 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= -5.23D-05 DEPred=-5.64D-05 R= 9.28D-01 SS= 1.41D+00 RLast= 3.62D-02 DXNew= 5.0454D-01 1.0846D-01 Trust test= 9.28D-01 RLast= 3.62D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.09532 R2 -0.00770 0.09532 R3 -0.00786 -0.00786 0.09500 A1 -0.00198 -0.00198 -0.00198 0.24990 A2 0.00099 0.00099 0.00099 0.00005 0.24998 A3 0.00099 0.00099 0.00099 0.00005 -0.00002 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24998 D1 0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07949 0.10302 0.10302 0.24996 Eigenvalues --- 0.25000 RFO step: Lambda=-4.15739125D-08 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00062. Iteration 1 RMS(Cart)= 0.00034072 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.38D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.00957 0.00000 0.00001 0.00003 0.00004 5.00961 R2 5.00957 0.00000 0.00001 0.00003 0.00004 5.00961 R3 5.00953 0.00000 0.00001 -0.00004 -0.00003 5.00950 A1 2.09349 -0.00008 0.00000 -0.00033 -0.00033 2.09316 A2 2.09485 0.00004 0.00000 0.00017 0.00017 2.09501 A3 2.09485 0.00004 0.00000 0.00017 0.00017 2.09501 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000381 0.001800 YES RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-2.080795D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.6509 -DE/DX = 0.0 ! ! R2 R(1,3) 2.6509 -DE/DX = 0.0 ! ! R3 R(1,4) 2.6509 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9483 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 120.0259 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0259 -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 -0.000498 2 35 0 0.000000 2.295191 1.326013 3 35 0 0.000000 -2.295191 1.326013 4 35 0 0.000000 0.000000 -2.651428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Tl 0.000000 2 Br 2.650949 0.000000 3 Br 2.650949 4.590382 0.000000 4 Br 2.650930 4.592160 4.592160 0.000000 Stoichiometry Br3Tl Framework group C2V[C2(TlBr),SGV(Br2)] Deg. of freedom 3 Full point group C2V NOp 4 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 -0.000394 2 35 0 0.000000 2.295191 1.326117 3 35 0 0.000000 -2.295191 1.326117 4 35 0 0.000000 0.000000 -2.651324 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6078154 0.6071878 0.3037507 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A2) (B2) (A1) (B2) Virtual (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (B1) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -0.86512 -0.86510 -0.86089 -0.85380 -0.85379 Alpha occ. eigenvalues -- -0.76896 -0.75849 -0.75845 -0.46888 -0.35599 Alpha occ. eigenvalues -- -0.35595 -0.32778 -0.31489 -0.31486 -0.31483 Alpha occ. eigenvalues -- -0.31482 -0.31093 Alpha virt. eigenvalues -- -0.18786 -0.08859 -0.00124 -0.00115 0.13191 Alpha virt. eigenvalues -- 0.14340 0.14341 0.48261 0.48266 0.51704 Alpha virt. eigenvalues -- 0.51717 0.51921 0.53229 0.54085 0.54099 Alpha virt. eigenvalues -- 0.56384 1.27973 1.27976 1.28964 1.31980 Alpha virt. eigenvalues -- 1.31985 8.40911 17.75951 18.29695 18.29889 Condensed to atoms (all electrons): 1 2 3 4 1 Tl 11.521253 0.235053 0.235053 0.235061 2 Br 0.235053 7.038111 -0.007656 -0.007627 3 Br 0.235053 -0.007656 7.038111 -0.007627 4 Br 0.235061 -0.007627 -0.007627 7.038009 Mulliken atomic charges: 1 1 Tl 0.773581 2 Br -0.257882 3 Br -0.257882 4 Br -0.257817 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Tl 0.773581 2 Br -0.257882 3 Br -0.257882 4 Br -0.257817 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 691.9154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0039 Tot= 0.0039 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.3060 YY= -77.7465 ZZ= -77.7527 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6291 YY= -3.8115 ZZ= -3.8176 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.7699 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0087 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.8002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.3067 YYYY= -1096.6182 ZZZZ= -1097.5851 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -202.0795 XXZZ= -202.2528 YYZZ= -365.6829 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.143756806441D+01 E-N=-3.440357538891D+02 KE= 4.640814515572D+01 Symmetry A1 KE= 1.815303309584D+01 Symmetry A2 KE= 7.879009065608D+00 Symmetry B1 KE= 9.038934190341D+00 Symmetry B2 KE= 1.133716880393D+01 1\1\GINC-CX1-15-38-2\FOpt\RB3LYP\LANL2DZ\Br3Tl1\SCAN-USER-1\19-Feb-201 3\0\\# opt b3lyp/lanl2dz geom=connectivity\\TlBr3Optimisation\\0,1\Tl, 0.,0.,-0.000497549\Br,0.,2.2951907607,1.3260134592\Br,0.,-2.2951907607 ,1.3260134592\Br,0.,0.,-2.6514275494\\Version=EM64L-G09RevC.01\State=1 -A1\HF=-91.2181284\RMSD=8.577e-09\RMSF=1.781e-05\Dipole=0.,0.,-0.00151 89\Quadrupole=5.6720259,-2.8337258,-2.8383001,0.,0.,0.\PG=C02V [C2(Tl1 Br1),SGV(Br2)]\\@ A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 0 minutes 26.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 19 16:52:43 2013.