Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5968. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 25-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\si211\3rdyearinorganiccomp\SI_GaBr3_Freq.chk %nprocshared=4 Will use up to 4 processors via shared memory. %mem=4GB %NoSave Default route: MaxDisk=10GB ------------------------------------------ # opt freq 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=15,26=3/3(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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- GaBr3 Freq ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Ga 0. 0. 0. Br 0. 2.39 0. Br 2.0698 -1.195 0. Br -2.0698 -1.195 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.39 estimate D2E/DX2 ! ! R2 R(1,3) 2.39 estimate D2E/DX2 ! ! R3 R(1,4) 2.39 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 31 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.390000 0.000000 3 35 0 2.069801 -1.195000 0.000000 4 35 0 -2.069801 -1.195000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Ga 0.000000 2 Br 2.390000 0.000000 3 Br 2.390000 4.139601 0.000000 4 Br 2.390000 4.139601 4.139601 0.000000 Stoichiometry Br3Ga Framework group D3H[O(Ga),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 31 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.390000 0.000000 3 35 0 2.069801 -1.195000 0.000000 4 35 0 -2.069801 -1.195000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7473985 0.7473985 0.3736992 Standard basis: LANL2DZ (5D, 7F) There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 48 primitive gaussians, 32 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 32.7404572820 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 305. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 32 RedAO= T EigKep= 1.39D-01 NBF= 14 2 10 6 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 10 6 ExpMin= 5.79D-02 ExpMax= 2.69D+00 ExpMxC= 2.69D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (E') (E') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (E') (E') (A2") (A1') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=1023964. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -41.6998929470 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 4.0622 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (E') (E') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (E') (E') (A2") (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -0.79545 -0.78146 -0.78146 -0.47508 -0.38594 Alpha occ. eigenvalues -- -0.38594 -0.34686 -0.32645 -0.32645 -0.32392 Alpha occ. eigenvalues -- -0.32392 -0.31484 Alpha virt. eigenvalues -- -0.13745 -0.09584 0.01690 0.01690 0.16795 Alpha virt. eigenvalues -- 0.16795 0.17078 0.48406 0.48406 0.49376 Alpha virt. eigenvalues -- 0.49376 0.49501 0.54366 0.55742 0.55742 Alpha virt. eigenvalues -- 0.57070 14.71025 18.40540 18.57829 18.57829 Condensed to atoms (all electrons): 1 2 3 4 1 Ga 1.477030 0.292296 0.292296 0.292296 2 Br 0.292296 6.960604 -0.018770 -0.018770 3 Br 0.292296 -0.018770 6.960604 -0.018770 4 Br 0.292296 -0.018770 -0.018770 6.960604 Mulliken charges: 1 1 Ga 0.646082 2 Br -0.215361 3 Br -0.215361 4 Br -0.215361 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ga 0.646082 2 Br -0.215361 3 Br -0.215361 4 Br -0.215361 Electronic spatial extent (au): = 563.6062 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= -63.1958 YY= -63.1958 ZZ= -55.5140 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5606 YY= -2.5606 ZZ= 5.1212 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.5941 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.5941 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -876.3854 YYYY= -876.3854 ZZZZ= -85.3945 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -292.1285 XXZZ= -164.1957 YYZZ= -164.1957 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.274045728199D+01 E-N=-1.464732476972D+02 KE= 1.361781947372D+01 Symmetry A1 KE= 5.115603774916D+00 Symmetry A2 KE= 1.304577304581D+00 Symmetry B1 KE= 4.782028850285D+00 Symmetry B2 KE= 2.415609543940D+00 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 305. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 31 0.000000000 0.000000000 0.000000000 2 35 0.000000000 -0.008056911 0.000000000 3 35 -0.006977489 0.004028455 0.000000000 4 35 0.006977489 0.004028455 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008056911 RMS 0.004028455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008056911 RMS 0.005274486 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 0.11149 R2 0.00000 0.11149 R3 0.00000 0.00000 0.11149 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 0.01696 ITU= 0 Eigenvalues --- 0.01696 0.11149 0.11149 0.11149 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-1.72016868D-03 EMin= 1.69616724D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04658985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.75D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51645 -0.00806 0.00000 -0.07117 -0.07117 4.44528 R2 4.51645 -0.00806 0.00000 -0.07117 -0.07117 4.44528 R3 4.51645 -0.00806 0.00000 -0.07117 -0.07117 4.44528 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 0.008057 0.000450 NO RMS Force 0.005274 0.000300 NO Maximum Displacement 0.071167 0.001800 NO RMS Displacement 0.046590 0.001200 NO Predicted change in Energy=-8.731496D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.352340 0.000000 3 35 0 2.037186 -1.176170 0.000000 4 35 0 -2.037186 -1.176170 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Ga 0.000000 2 Br 2.352340 0.000000 3 Br 2.352340 4.074372 0.000000 4 Br 2.352340 4.074372 4.074372 0.000000 Stoichiometry Br3Ga Framework group D3H[O(Ga),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 31 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.352340 0.000000 3 35 0 2.037186 -1.176170 0.000000 4 35 0 -2.037186 -1.176170 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7715212 0.7715212 0.3857606 Standard basis: LANL2DZ (5D, 7F) There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 48 primitive gaussians, 32 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 33.2646191760 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 305. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 32 RedAO= T EigKep= 1.35D-01 NBF= 14 2 10 6 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 10 6 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearinorganiccomp\SI_GaBr3_Freq.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 (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) ExpMin= 5.79D-02 ExpMax= 2.69D+00 ExpMxC= 2.69D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1023964. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -41.7008249373 A.U. after 10 cycles NFock= 10 Conv=0.93D-09 -V/T= 4.0535 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 305. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 31 0.000000000 0.000000000 0.000000000 2 35 0.000000000 -0.000471925 0.000000000 3 35 -0.000408699 0.000235963 0.000000000 4 35 0.000408699 0.000235963 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471925 RMS 0.000235963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000471925 RMS 0.000308948 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.32D-04 DEPred=-8.73D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6980D-01 Trust test= 1.07D+00 RLast= 1.23D-01 DXMaxT set to 3.70D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.10985 R2 -0.00164 0.10985 R3 -0.00164 -0.00164 0.10985 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 0.01696 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01696 0.10658 0.11149 0.11149 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 1.69616724D-02 Quartic linear search produced a step of 0.05731. Iteration 1 RMS(Cart)= 0.00267019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.15D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.44528 -0.00047 -0.00408 0.00000 -0.00408 4.44120 R2 4.44528 -0.00047 -0.00408 0.00000 -0.00408 4.44120 R3 4.44528 -0.00047 -0.00408 0.00000 -0.00408 4.44120 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 0.000472 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.004079 0.001800 NO RMS Displacement 0.002670 0.001200 NO Predicted change in Energy=-3.114972D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.350182 0.000000 3 35 0 2.035317 -1.175091 0.000000 4 35 0 -2.035317 -1.175091 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Ga 0.000000 2 Br 2.350182 0.000000 3 Br 2.350182 4.070634 0.000000 4 Br 2.350182 4.070634 4.070634 0.000000 Stoichiometry Br3Ga Framework group D3H[O(Ga),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 31 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.350182 0.000000 3 35 0 2.035317 -1.175091 0.000000 4 35 0 -2.035317 -1.175091 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7729389 0.7729389 0.3864695 Standard basis: LANL2DZ (5D, 7F) There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 48 primitive gaussians, 32 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 33.2951692650 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 305. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 32 RedAO= T EigKep= 1.35D-01 NBF= 14 2 10 6 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 10 6 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearinorganiccomp\SI_GaBr3_Freq.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 (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=1023964. 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. SCF Done: E(RB3LYP) = -41.7008278270 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 4.0530 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 305. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 31 0.000000000 0.000000000 0.000000000 2 35 0.000000000 0.000000315 0.000000000 3 35 0.000000272 -0.000000157 0.000000000 4 35 -0.000000272 -0.000000157 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000315 RMS 0.000000157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000206 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.89D-06 DEPred=-3.11D-06 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 7.06D-03 DXNew= 6.2192D-01 2.1194D-02 Trust test= 9.28D-01 RLast= 7.06D-03 DXMaxT set to 3.70D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.11292 R2 0.00143 0.11292 R3 0.00143 0.00143 0.11292 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 0.01696 ITU= 1 1 0 Eigenvalues --- 0.01696 0.11149 0.11149 0.11578 0.25000 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99933 0.00067 Iteration 1 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.26D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.44120 0.00000 0.00000 0.00000 0.00000 4.44120 R2 4.44120 0.00000 0.00000 0.00000 0.00000 4.44120 R3 4.44120 0.00000 0.00000 0.00000 0.00000 4.44120 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 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-1.282693D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3502 -DE/DX = 0.0 ! ! R2 R(1,3) 2.3502 -DE/DX = 0.0 ! ! R3 R(1,4) 2.3502 -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 31 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.350182 0.000000 3 35 0 2.035317 -1.175091 0.000000 4 35 0 -2.035317 -1.175091 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Ga 0.000000 2 Br 2.350182 0.000000 3 Br 2.350182 4.070634 0.000000 4 Br 2.350182 4.070634 4.070634 0.000000 Stoichiometry Br3Ga Framework group D3H[O(Ga),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 31 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.350182 0.000000 3 35 0 2.035317 -1.175091 0.000000 4 35 0 -2.035317 -1.175091 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7729389 0.7729389 0.3864695 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (E') (E') (A2") (E') (E') (E") (E") (E') (E') (A1') (A2') (E') (E') (A2") (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -0.79986 -0.78393 -0.78393 -0.47674 -0.38885 Alpha occ. eigenvalues -- -0.38885 -0.35000 -0.32754 -0.32754 -0.32492 Alpha occ. eigenvalues -- -0.32492 -0.31498 Alpha virt. eigenvalues -- -0.12638 -0.09197 0.02472 0.02472 0.16937 Alpha virt. eigenvalues -- 0.16980 0.16980 0.48476 0.48476 0.48837 Alpha virt. eigenvalues -- 0.48837 0.48876 0.54784 0.56141 0.56141 Alpha virt. eigenvalues -- 0.57294 14.71430 18.48412 18.65681 18.65681 Condensed to atoms (all electrons): 1 2 3 4 1 Ga 1.461925 0.301664 0.301664 0.301664 2 Br 0.301664 6.951799 -0.021218 -0.021218 3 Br 0.301664 -0.021218 6.951799 -0.021218 4 Br 0.301664 -0.021218 -0.021218 6.951799 Mulliken charges: 1 1 Ga 0.633083 2 Br -0.211028 3 Br -0.211028 4 Br -0.211028 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ga 0.633083 2 Br -0.211028 3 Br -0.211028 4 Br -0.211028 Electronic spatial extent (au): = 548.9536 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= -62.9220 YY= -62.9220 ZZ= -55.3918 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5101 YY= -2.5101 ZZ= 5.0201 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.5703 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.5703 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.4185 YYYY= -849.4185 ZZZZ= -85.0336 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -283.1395 XXZZ= -159.3380 YYZZ= -159.3380 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.329516926503D+01 E-N=-1.475671367169D+02 KE= 1.365901573033D+01 Symmetry A1 KE= 5.142943159568D+00 Symmetry A2 KE= 1.306133748550D+00 Symmetry B1 KE= 4.800082302900D+00 Symmetry B2 KE= 2.409856519317D+00 1|1| IMPERIAL COLLEGE-CHWS-LAP85|FOpt|RB3LYP|LANL2DZ|Br3Ga1|SI211|25-F eb-2014|0||# opt freq b3lyp/lanl2dz geom=connectivity||GaBr3 Freq||0,1 |Ga,0.,0.,0.|Br,0.0000000024,2.3501815618,0.|Br,2.0353169348,-1.175090 783,0.|Br,-2.0353169372,-1.1750907788,0.||Version=EM64W-G09RevD.01|Sta te=1-A1'|HF=-41.7008278|RMSD=4.164e-009|RMSF=1.573e-007|Dipole=0.,0.,0 .|Quadrupole=-1.8661735,-1.8661735,3.732347,0.,0.,0.|PG=D03H [O(Ga1),3 C2(Br1)]||@ A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 25 14:15:31 2014. 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=-5,116=1,140=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: "\\ic.ac.uk\homes\si211\3rdyearinorganiccomp\SI_GaBr3_Freq.chk" ---------- GaBr3 Freq ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Ga,0,0.,0.,0. Br,0,0.0000000024,2.3501815618,0. Br,0,2.0353169348,-1.175090783,0. Br,0,-2.0353169372,-1.1750907788,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3502 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.3502 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.3502 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 31 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.350182 0.000000 3 35 0 2.035317 -1.175091 0.000000 4 35 0 -2.035317 -1.175091 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Ga 0.000000 2 Br 2.350182 0.000000 3 Br 2.350182 4.070634 0.000000 4 Br 2.350182 4.070634 4.070634 0.000000 Stoichiometry Br3Ga Framework group D3H[O(Ga),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 31 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.350182 0.000000 3 35 0 2.035317 -1.175091 0.000000 4 35 0 -2.035317 -1.175091 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7729389 0.7729389 0.3864695 Standard basis: LANL2DZ (5D, 7F) There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 48 primitive gaussians, 32 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 33.2951692650 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 305. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 32 RedAO= T EigKep= 1.35D-01 NBF= 14 2 10 6 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 10 6 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearinorganiccomp\SI_GaBr3_Freq.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 (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (E') (E') (A2") (E') (E') (E") (E") (E') (E') (A1') (A2') (E') (E') (A2") (A1') (A1') (E') (E') Keep R1 ints in memory in symmetry-blocked form, NReq=1023964. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -41.7008278270 A.U. after 1 cycles NFock= 1 Conv=0.34D-17 -V/T= 4.0530 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 32 NOA= 12 NOB= 12 NVA= 20 NVB= 20 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 305. LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1001647. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.67D-15 1.11D-08 XBig12= 1.17D+02 6.44D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.67D-15 1.11D-08 XBig12= 1.19D+01 1.18D+00. 9 vectors produced by pass 2 Test12= 2.67D-15 1.11D-08 XBig12= 8.22D-02 1.22D-01. 9 vectors produced by pass 3 Test12= 2.67D-15 1.11D-08 XBig12= 3.64D-04 6.67D-03. 9 vectors produced by pass 4 Test12= 2.67D-15 1.11D-08 XBig12= 6.12D-07 3.30D-04. 7 vectors produced by pass 5 Test12= 2.67D-15 1.11D-08 XBig12= 7.73D-10 8.62D-06. 3 vectors produced by pass 6 Test12= 2.67D-15 1.11D-08 XBig12= 5.02D-13 2.08D-07. InvSVY: IOpt=1 It= 1 EMax= 5.28D-16 Solved reduced A of dimension 55 with 9 vectors. Isotropic polarizability for W= 0.000000 63.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (E') (E') (A2") (E') (E') (E") (E") (E') (E') (A1') (A2') (E') (E') (A2") (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -0.79986 -0.78393 -0.78393 -0.47674 -0.38885 Alpha occ. eigenvalues -- -0.38885 -0.35000 -0.32754 -0.32754 -0.32492 Alpha occ. eigenvalues -- -0.32492 -0.31498 Alpha virt. eigenvalues -- -0.12638 -0.09197 0.02472 0.02472 0.16937 Alpha virt. eigenvalues -- 0.16980 0.16980 0.48476 0.48476 0.48837 Alpha virt. eigenvalues -- 0.48837 0.48876 0.54784 0.56141 0.56141 Alpha virt. eigenvalues -- 0.57294 14.71430 18.48412 18.65681 18.65681 Condensed to atoms (all electrons): 1 2 3 4 1 Ga 1.461925 0.301664 0.301664 0.301664 2 Br 0.301664 6.951799 -0.021218 -0.021218 3 Br 0.301664 -0.021218 6.951799 -0.021218 4 Br 0.301664 -0.021218 -0.021218 6.951799 Mulliken charges: 1 1 Ga 0.633083 2 Br -0.211028 3 Br -0.211028 4 Br -0.211028 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ga 0.633083 2 Br -0.211028 3 Br -0.211028 4 Br -0.211028 APT charges: 1 1 Ga 1.427485 2 Br -0.475839 3 Br -0.475831 4 Br -0.475831 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 Ga 1.427485 2 Br -0.475839 3 Br -0.475831 4 Br -0.475831 Electronic spatial extent (au): = 548.9536 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= -62.9220 YY= -62.9220 ZZ= -55.3918 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5101 YY= -2.5101 ZZ= 5.0201 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.5703 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.5703 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.4185 YYYY= -849.4185 ZZZZ= -85.0336 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -283.1395 XXZZ= -159.3380 YYZZ= -159.3380 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.329516926503D+01 E-N=-1.475671367169D+02 KE= 1.365901573033D+01 Symmetry A1 KE= 5.142943159568D+00 Symmetry A2 KE= 1.306133748550D+00 Symmetry B1 KE= 4.800082302900D+00 Symmetry B2 KE= 2.409856519317D+00 Exact polarizability: 82.677 0.000 82.677 0.000 0.000 25.072 Approx polarizability: 128.072 0.000 128.072 0.000 0.000 27.780 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 305. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.5320 -0.5315 -0.0024 -0.0010 0.0232 1.1980 Low frequencies --- 76.3743 76.3753 99.6981 Diagonal vibrational polarizability: 30.7937252 30.7942624 24.9521235 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 E' E' A2" Frequencies -- 76.3743 76.3753 99.6981 Red. masses -- 77.4211 77.4212 70.9513 Frc consts -- 0.2661 0.2661 0.4155 IR Inten -- 3.3447 3.3447 9.2161 Atom AN X Y Z X Y Z X Y Z 1 31 -0.39 0.00 0.00 0.00 -0.39 0.00 0.00 0.00 0.89 2 35 0.63 0.00 0.00 0.00 -0.41 0.00 0.00 0.00 -0.26 3 35 -0.15 0.45 0.00 0.45 0.37 0.00 0.00 0.00 -0.26 4 35 -0.15 -0.45 0.00 -0.45 0.37 0.00 0.00 0.00 -0.26 4 5 6 A1' E' E' Frequencies -- 197.3373 316.1827 316.1865 Red. masses -- 78.9183 72.2067 72.2067 Frc consts -- 1.8107 4.2531 4.2532 IR Inten -- 0.0000 57.0704 57.0746 Atom AN X Y Z X Y Z X Y Z 1 31 0.00 0.00 0.00 0.82 0.00 0.00 0.00 0.82 0.00 2 35 0.00 0.58 0.00 -0.01 0.00 0.00 0.00 -0.47 0.00 3 35 0.50 -0.29 0.00 -0.35 0.20 0.00 0.20 -0.12 0.00 4 35 -0.50 -0.29 0.00 -0.35 -0.20 0.00 -0.20 -0.12 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 31 and mass 68.92558 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: 305.68059 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2334.907862334.907864669.81571 X -0.56063 0.82807 0.00000 Y 0.82807 0.56063 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) 0.03710 0.03710 0.01855 Rotational constants (GHZ): 0.77294 0.77294 0.38647 Zero-point vibrational energy 6472.7 (Joules/Mol) 1.54702 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 109.89 109.89 143.44 283.92 454.92 (Kelvin) 454.92 Zero-point correction= 0.002465 (Hartree/Particle) Thermal correction to Energy= 0.008960 Thermal correction to Enthalpy= 0.009905 Thermal correction to Gibbs Free Energy= -0.031593 Sum of electronic and zero-point Energies= -41.698362 Sum of electronic and thermal Energies= -41.691867 Sum of electronic and thermal Enthalpies= -41.690923 Sum of electronic and thermal Free Energies= -41.732421 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.623 16.970 87.340 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.049 Rotational 0.889 2.981 28.049 Vibrational 3.845 11.008 16.241 Vibration 1 0.599 1.965 3.982 Vibration 2 0.599 1.965 3.982 Vibration 3 0.604 1.949 3.460 Vibration 4 0.637 1.844 2.158 Vibration 5 0.703 1.643 1.330 Vibration 6 0.703 1.643 1.330 Q Log10(Q) Ln(Q) Total Bot 0.340320D+15 14.531887 33.460907 Total V=0 0.463295D+16 15.665857 36.071969 Vib (Bot) 0.538165D+01 0.730915 1.682995 Vib (Bot) 1 0.269798D+01 0.431039 0.992504 Vib (Bot) 2 0.269795D+01 0.431034 0.992492 Vib (Bot) 3 0.205861D+01 0.313575 0.722032 Vib (Bot) 4 0.101145D+01 0.004945 0.011386 Vib (Bot) 5 0.595888D+00 -0.224835 -0.517703 Vib (Bot) 6 0.595879D+00 -0.224842 -0.517717 Vib (V=0) 0.732631D+02 1.864885 4.294058 Vib (V=0) 1 0.324392D+01 0.511070 1.176783 Vib (V=0) 2 0.324389D+01 0.511066 1.176773 Vib (V=0) 3 0.261846D+01 0.418046 0.962587 Vib (V=0) 4 0.162829D+01 0.211731 0.487529 Vib (V=0) 5 0.127787D+01 0.106487 0.245195 Vib (V=0) 6 0.127786D+01 0.106485 0.245190 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.210067D+09 8.322357 19.162935 Rotational 0.301033D+06 5.478615 12.614977 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 31 0.000000000 0.000000000 0.000000000 2 35 0.000000000 0.000000315 0.000000000 3 35 0.000000272 -0.000000157 0.000000000 4 35 -0.000000272 -0.000000157 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000315 RMS 0.000000157 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000315 RMS 0.000000206 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 0.11312 R2 0.00159 0.11312 R3 0.00159 0.00159 0.11312 A1 0.00403 0.00403 -0.00806 0.04697 A2 0.00403 -0.00806 0.00403 -0.02348 0.04697 A3 -0.00806 0.00403 0.00403 -0.02348 -0.02348 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.04697 D1 0.00000 0.03301 ITU= 0 Eigenvalues --- 0.03301 0.06715 0.06716 0.11483 0.11483 Eigenvalues --- 0.11630 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.95D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.44120 0.00000 0.00000 0.00000 0.00000 4.44120 R2 4.44120 0.00000 0.00000 0.00000 0.00000 4.44120 R3 4.44120 0.00000 0.00000 0.00000 0.00000 4.44120 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 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-1.276425D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3502 -DE/DX = 0.0 ! ! R2 R(1,3) 2.3502 -DE/DX = 0.0 ! ! R3 R(1,4) 2.3502 -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| IMPERIAL COLLEGE-CHWS-LAP85|Freq|RB3LYP|LANL2DZ|Br3Ga1|SI211|25-F eb-2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/LANL 2DZ Freq||GaBr3 Freq||0,1|Ga,0.,0.,0.|Br,0.0000000024,2.3501815618,0.| Br,2.0353169348,-1.175090783,0.|Br,-2.0353169372,-1.1750907788,0.||Ver sion=EM64W-G09RevD.01|State=1-A1'|HF=-41.7008278|RMSD=3.408e-018|RMSF= 1.573e-007|ZeroPoint=0.0024653|Thermal=0.0089603|Dipole=0.,0.,0.|Dipol eDeriv=1.7859911,0.,0.,0.,1.786062,0.,0.,0.,0.7104011,-0.3536837,0.,0. ,0.,-0.8370288,0.,0.,0.,-0.2368038,-0.7161731,0.2092849,0.,0.209283,-0 .4745183,0.,0.,0.,-0.2368012,-0.7161731,-0.2092849,0.,-0.209283,-0.474 5183,0.,0.,0.,-0.2368012|Polar=82.6773145,0.,82.6768219,0.,0.,25.07237 83|PG=D03H [O(Ga1),3C2(Br1)]|NImag=0||0.16921238,0.,0.16921905,0.,0.,0 .02008053,-0.00599794,0.,0.,0.00714515,0.,-0.10681353,0.,0.,0.11312076 ,0.,0.,-0.00669363,0.,0.,0.00223065,-0.08160843,0.04365454,0.,-0.00057 333,0.00001587,0.,0.08662686,0.04365374,-0.03120230,0.,0.00445379,-0.0 0315389,0.,-0.04588878,0.03363905,0.,0.,-0.00669354,0.,0.,0.00223149,0 .,0.,0.00223065,-0.08160843,-0.04365454,0.,-0.00057333,-0.00001587,0., -0.00444417,-0.00221896,0.,0.08662686,-0.04365374,-0.03120230,0.,-0.00 445379,-0.00315389,0.,0.00221896,0.00071695,0.,0.04588878,0.03363905,0 .,0.,-0.00669354,0.,0.,0.00223149,0.,0.,0.00223149,0.,0.,0.00223065||0 .,0.,0.,0.,-0.00000031,0.,-0.00000027,0.00000016,0.,0.00000027,0.00000 016,0.|||@ HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 25 14:15:53 2014.