Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1476. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 27-Feb-2014 ****************************************** %chk=H:\3rdyearinorganiccomp\GABR3_OPT_FREQ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity opt=tight scf=conver=9 int=u ltrafine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- GaBr3 optimisation.2. freq -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Ga 0. 0. 0. Br 0. 2.26286 0. Br -1.9597 -1.13143 0. Br 1.9597 -1.13143 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2629 estimate D2E/DX2 ! ! R2 R(1,3) 2.2629 estimate D2E/DX2 ! ! R3 R(1,4) 2.2629 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 2.262862 0.000000 3 35 0 -1.959696 -1.131431 0.000000 4 35 0 1.959696 -1.131431 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Ga 0.000000 2 Br 2.262862 0.000000 3 Br 2.262862 3.919392 0.000000 4 Br 2.262862 3.919392 3.919392 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 2.262862 0.000000 3 35 0 1.959696 -1.131431 0.000000 4 35 0 -1.959696 -1.131431 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8337424 0.8337424 0.4168712 Standard basis: 6-31G(d,p) (6D, 7F) There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 54 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 332 primitive gaussians, 120 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1257.3723156914 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. NBasis= 120 RedAO= T EigKep= 6.96D-04 NBF= 54 12 34 20 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 54 12 34 20 ExpMin= 6.13D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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') (A1') (E') (E') (E') (E') (A1') (E') (E') (A2") (A2') (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (E') (E') (A1') (E') (E') (A2") (A2') (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (E') (E') (E") (E") (A2") (A2') (A1') (E") (E") (E') (E') (A1") (A1') (E') (E') (E') (E') (E") (E") (A1') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (E') (E') (A1') (E') (E') (E") (E") (A1') (A2") (E') (E') (E') (E') (A2') (A1') (E") (E") (E') (E') (A1") (A2") (A1') (E") (E") (E') (E') (A1') (A2') (A1') (E') (E') (A2") (E") (E") (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=33390430. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -9638.24600724 A.U. after 12 cycles NFock= 12 Conv=0.69D-09 -V/T= 2.0058 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (A1') (E') (E') (E') (E') (A1') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (E') (E') (A1') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (E") (E") (A2") (E') (E') (A2') (A1") (E") (E") (A1') (E') (E') (A1') (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (A1') (E') (E') (E') (E') (A2") (E") (E") (A1') (E') (E') (E') (E') (A1') (A2') (E") (E") (E') (E') (A1") (A1') (A2") (E") (E") (A1') (E') (E') (A2') (A1') (E') (E') (A2") (E") (E") (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -482.92996-482.92995-482.92995-372.63430 -61.89231 Alpha occ. eigenvalues -- -61.89224 -61.89224 -56.41010 -56.41010 -56.41002 Alpha occ. eigenvalues -- -56.40795 -56.40778 -56.40778 -56.40759 -56.40759 Alpha occ. eigenvalues -- -56.40750 -45.47852 -40.80046 -40.79964 -40.79964 Alpha occ. eigenvalues -- -8.60170 -8.60169 -8.60169 -6.55203 -6.55203 Alpha occ. eigenvalues -- -6.55202 -6.54418 -6.54417 -6.54417 -6.54289 Alpha occ. eigenvalues -- -6.54289 -6.54288 -5.48572 -3.87141 -3.86665 Alpha occ. eigenvalues -- -3.86665 -2.66830 -2.66829 -2.66829 -2.66623 Alpha occ. eigenvalues -- -2.66623 -2.66623 -2.66521 -2.66521 -2.66520 Alpha occ. eigenvalues -- -2.65896 -2.65896 -2.65896 -2.65892 -2.65892 Alpha occ. eigenvalues -- -2.65892 -0.92619 -0.92434 -0.92434 -0.92095 Alpha occ. eigenvalues -- -0.92095 -0.78978 -0.77032 -0.77032 -0.47336 Alpha occ. eigenvalues -- -0.37828 -0.37828 -0.34101 -0.31629 -0.31629 Alpha occ. eigenvalues -- -0.31467 -0.31467 -0.30258 Alpha virt. eigenvalues -- -0.08460 -0.06623 0.04819 0.05311 0.05311 Alpha virt. eigenvalues -- 0.14481 0.14481 0.18683 0.19976 0.19976 Alpha virt. eigenvalues -- 0.22629 0.26586 0.26586 0.37588 0.37588 Alpha virt. eigenvalues -- 0.40353 0.42622 0.44220 0.44220 0.44816 Alpha virt. eigenvalues -- 0.44816 0.45474 0.48072 0.48399 0.49278 Alpha virt. eigenvalues -- 0.49278 0.51000 0.53125 0.53125 0.57609 Alpha virt. eigenvalues -- 0.60082 0.61334 0.61334 0.63099 0.67742 Alpha virt. eigenvalues -- 0.67742 0.85947 0.85947 0.88073 0.88073 Alpha virt. eigenvalues -- 0.95885 1.66180 1.67767 1.67767 4.20478 Alpha virt. eigenvalues -- 8.71841 8.72336 8.72336 19.92439 75.45099 Alpha virt. eigenvalues -- 75.45099 75.65631 Condensed to atoms (all electrons): 1 2 3 4 1 Ga 29.363438 0.429751 0.429751 0.429751 2 Br 0.429751 34.715617 -0.014799 -0.014799 3 Br 0.429751 -0.014799 34.715617 -0.014799 4 Br 0.429751 -0.014799 -0.014799 34.715617 Mulliken charges: 1 1 Ga 0.347309 2 Br -0.115770 3 Br -0.115770 4 Br -0.115770 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ga 0.347309 2 Br -0.115770 3 Br -0.115770 4 Br -0.115770 Electronic spatial extent (au): = 2077.6602 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= -71.6030 YY= -71.6030 ZZ= -68.8408 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9207 YY= -0.9207 ZZ= 1.8415 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 5.3122 ZZZ= 0.0000 XYY= 0.0000 XXY= -5.3122 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -879.7191 YYYY= -879.7191 ZZZZ= -79.8920 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -293.2397 XXZZ= -167.4009 YYZZ= -167.4009 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.257372315691D+03 E-N=-2.550795787275D+04 KE= 9.582288904436D+03 Symmetry A1 KE= 5.431167734809D+03 Symmetry A2 KE= 4.457116432253D+02 Symmetry B1 KE= 2.754779094117D+03 Symmetry B2 KE= 9.506304322848D+02 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 0.000194486 0.000000000 3 35 -0.000168430 -0.000097243 0.000000000 4 35 0.000168430 -0.000097243 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194486 RMS 0.000097243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194486 RMS 0.000127321 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15104 R2 0.00000 0.15104 R3 0.00000 0.00000 0.15104 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 0.03378 ITU= 0 Eigenvalues --- 0.03378 0.15104 0.15104 0.15104 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-7.51284532D-07 EMin= 3.37795925D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00084295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.98D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27619 0.00019 0.00000 0.00129 0.00129 4.27748 R2 4.27619 0.00019 0.00000 0.00129 0.00129 4.27748 R3 4.27619 0.00019 0.00000 0.00129 0.00129 4.27748 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 0.000194 0.000015 NO RMS Force 0.000127 0.000010 NO Maximum Displacement 0.001288 0.000060 NO RMS Displacement 0.000843 0.000040 NO Predicted change in Energy=-3.756423D-07 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 2.263543 0.000000 3 35 0 -1.960286 -1.131772 0.000000 4 35 0 1.960286 -1.131772 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Ga 0.000000 2 Br 2.263543 0.000000 3 Br 2.263543 3.920572 0.000000 4 Br 2.263543 3.920572 3.920572 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 2.263543 0.000000 3 35 0 1.960286 -1.131772 0.000000 4 35 0 -1.960286 -1.131772 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8332405 0.8332405 0.4166202 Standard basis: 6-31G(d,p) (6D, 7F) There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 54 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 332 primitive gaussians, 120 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1256.9938140111 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. NBasis= 120 RedAO= T EigKep= 6.97D-04 NBF= 54 12 34 20 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 54 12 34 20 Initial guess from the checkpoint file: "H:\3rdyearinorganiccomp\GABR3_OPT_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') (A1') (E') (E') (E') (E') (A1') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (E') (E') (A1') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (E") (E") (A2") (E') (E') (A2') (A1") (E") (E") (A1') (E') (E') (A1') (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=33390430. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -9638.24600758 A.U. after 7 cycles NFock= 7 Conv=0.87D-09 -V/T= 2.0058 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 -0.000018746 0.000000000 3 35 0.000016234 0.000009373 0.000000000 4 35 -0.000016234 0.000009373 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018746 RMS 0.000009373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018746 RMS 0.000012272 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.39D-07 DEPred=-3.76D-07 R= 9.04D-01 Trust test= 9.04D-01 RLast= 2.23D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15589 R2 0.00485 0.15589 R3 0.00485 0.00485 0.15589 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 0.03378 ITU= 0 0 Eigenvalues --- 0.03378 0.15104 0.15104 0.16560 0.25000 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.91209 0.08791 Iteration 1 RMS(Cart)= 0.00007411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.19D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27748 -0.00002 -0.00011 0.00000 -0.00011 4.27736 R2 4.27748 -0.00002 -0.00011 0.00000 -0.00011 4.27736 R3 4.27748 -0.00002 -0.00011 0.00000 -0.00011 4.27736 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 0.000019 0.000015 NO RMS Force 0.000012 0.000010 NO Maximum Displacement 0.000113 0.000060 NO RMS Displacement 0.000074 0.000040 NO Predicted change in Energy=-3.183059D-09 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 2.263483 0.000000 3 35 0 -1.960234 -1.131742 0.000000 4 35 0 1.960234 -1.131742 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Ga 0.000000 2 Br 2.263483 0.000000 3 Br 2.263483 3.920468 0.000000 4 Br 2.263483 3.920468 3.920468 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 2.263483 0.000000 3 35 0 1.960234 -1.131742 0.000000 4 35 0 -1.960234 -1.131742 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8332846 0.8332846 0.4166423 Standard basis: 6-31G(d,p) (6D, 7F) There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 54 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 332 primitive gaussians, 120 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1257.0270801825 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. NBasis= 120 RedAO= T EigKep= 6.97D-04 NBF= 54 12 34 20 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 54 12 34 20 Initial guess from the checkpoint file: "H:\3rdyearinorganiccomp\GABR3_OPT_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') (A1') (E') (E') (E') (E') (A1') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (E') (E') (A1') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (E") (E") (A2") (E') (E') (A2') (A1") (E") (E") (A1') (E') (E') (A1') (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=33390430. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -9638.24600758 A.U. after 6 cycles NFock= 6 Conv=0.53D-09 -V/T= 2.0058 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 -0.000000030 0.000000000 3 35 0.000000026 0.000000015 0.000000000 4 35 -0.000000026 0.000000015 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000030 RMS 0.000000015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000030 RMS 0.000000019 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= -3.15D-09 DEPred=-3.18D-09 R= 9.88D-01 Trust test= 9.88D-01 RLast= 1.96D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15581 R2 0.00477 0.15581 R3 0.00477 0.00477 0.15581 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 0.03378 ITU= 0 0 0 Eigenvalues --- 0.03378 0.15104 0.15104 0.16534 0.25000 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DIIS inversion failure, using last point. DidBck=F Rises=F DIIS coefs: 1.00000 Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.37795925D-02 Quartic linear search produced a step of 0.00164. Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.05D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27736 0.00000 0.00000 0.00000 0.00000 4.27736 R2 4.27736 0.00000 0.00000 0.00000 0.00000 4.27736 R3 4.27736 0.00000 0.00000 0.00000 0.00000 4.27736 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 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000000 0.000060 YES RMS Displacement 0.000000 0.000040 YES Predicted change in Energy=-7.902821D-15 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2635 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2635 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2635 -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 2.263483 0.000000 3 35 0 -1.960234 -1.131742 0.000000 4 35 0 1.960234 -1.131742 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Ga 0.000000 2 Br 2.263483 0.000000 3 Br 2.263483 3.920468 0.000000 4 Br 2.263483 3.920468 3.920468 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 2.263483 0.000000 3 35 0 1.960234 -1.131742 0.000000 4 35 0 -1.960234 -1.131742 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8332846 0.8332846 0.4166423 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (A1') (E') (E') (E') (E') (A1') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (E') (E') (A1') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (E") (E") (A2") (E') (E') (A2') (A1") (E") (E") (A1') (E') (E') (A1') (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (A1') (E') (E') (E') (E') (A2") (E") (E") (A1') (E') (E') (E') (E') (A1') (A2') (E") (E") (E') (E') (A1") (A1') (A2") (E") (E") (A1') (E') (E') (A2') (A1') (E') (E') (A2") (E") (E") (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -482.92996-482.92996-482.92996-372.63435 -61.89232 Alpha occ. eigenvalues -- -61.89225 -61.89225 -56.41011 -56.41011 -56.41003 Alpha occ. eigenvalues -- -56.40796 -56.40779 -56.40779 -56.40760 -56.40760 Alpha occ. eigenvalues -- -56.40751 -45.47857 -40.80051 -40.79969 -40.79969 Alpha occ. eigenvalues -- -8.60170 -8.60170 -8.60170 -6.55203 -6.55203 Alpha occ. eigenvalues -- -6.55202 -6.54418 -6.54417 -6.54417 -6.54289 Alpha occ. eigenvalues -- -6.54289 -6.54289 -5.48576 -3.87145 -3.86668 Alpha occ. eigenvalues -- -3.86668 -2.66831 -2.66829 -2.66829 -2.66623 Alpha occ. eigenvalues -- -2.66623 -2.66623 -2.66522 -2.66522 -2.66521 Alpha occ. eigenvalues -- -2.65896 -2.65896 -2.65896 -2.65893 -2.65893 Alpha occ. eigenvalues -- -2.65893 -0.92622 -0.92436 -0.92436 -0.92099 Alpha occ. eigenvalues -- -0.92099 -0.78973 -0.77030 -0.77030 -0.47333 Alpha occ. eigenvalues -- -0.37824 -0.37824 -0.34096 -0.31628 -0.31628 Alpha occ. eigenvalues -- -0.31466 -0.31466 -0.30258 Alpha virt. eigenvalues -- -0.08481 -0.06630 0.04820 0.05299 0.05299 Alpha virt. eigenvalues -- 0.14482 0.14482 0.18686 0.19974 0.19974 Alpha virt. eigenvalues -- 0.22631 0.26582 0.26582 0.37584 0.37584 Alpha virt. eigenvalues -- 0.40348 0.42624 0.44224 0.44224 0.44818 Alpha virt. eigenvalues -- 0.44818 0.45474 0.48078 0.48391 0.49275 Alpha virt. eigenvalues -- 0.49275 0.50994 0.53112 0.53112 0.57596 Alpha virt. eigenvalues -- 0.60069 0.61320 0.61320 0.63088 0.67728 Alpha virt. eigenvalues -- 0.67728 0.85932 0.85932 0.88045 0.88045 Alpha virt. eigenvalues -- 0.95868 1.66173 1.67760 1.67760 4.20450 Alpha virt. eigenvalues -- 8.71826 8.72328 8.72328 19.92269 75.44934 Alpha virt. eigenvalues -- 75.44934 75.65285 Condensed to atoms (all electrons): 1 2 3 4 1 Ga 29.363687 0.429565 0.429565 0.429565 2 Br 0.429565 34.715847 -0.014770 -0.014770 3 Br 0.429565 -0.014770 34.715847 -0.014770 4 Br 0.429565 -0.014770 -0.014770 34.715847 Mulliken charges: 1 1 Ga 0.347618 2 Br -0.115873 3 Br -0.115873 4 Br -0.115873 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ga 0.347618 2 Br -0.115873 3 Br -0.115873 4 Br -0.115873 Electronic spatial extent (au): = 2078.7219 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= -71.6068 YY= -71.6068 ZZ= -68.8425 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9214 YY= -0.9214 ZZ= 1.8429 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 5.3141 ZZZ= 0.0000 XYY= 0.0000 XXY= -5.3141 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -880.1702 YYYY= -880.1702 ZZZZ= -79.8970 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -293.3901 XXZZ= -167.4842 YYZZ= -167.4842 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.257027080182D+03 E-N=-2.550726531318D+04 KE= 9.582287538706D+03 Symmetry A1 KE= 5.431167101799D+03 Symmetry A2 KE= 4.457115748544D+02 Symmetry B1 KE= 2.754778153854D+03 Symmetry B2 KE= 9.506307081997D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|6-31G(d,p)|Br3Ga1|CN1311|27 -Feb-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity opt=tight scf=c onver=9 int=ultrafine||GaBr3 optimisation.2. freq||0,1|Ga,0.,0.,0.|Br, -0.0000000114,2.2634834825,0.|Br,-1.9602341912,-1.1317417511,0.|Br,1.9 602342026,-1.1317417314,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-9 638.2460076|RMSD=5.258e-010|RMSF=1.477e-008|Dipole=0.,0.,0.|Quadrupole =-0.6850634,-0.6850634,1.3701268,0.,0.,0.|PG=D03H [O(Ga1),3C2(Br1)]||@ LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 27 11:56:26 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,6=9,98=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; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rdyearinorganiccomp\GABR3_OPT_FREQ.chk" -------------------------- GaBr3 optimisation.2. freq -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Ga,0,0.,0.,0. Br,0,-0.0000000114,2.2634834825,0. Br,0,-1.9602341912,-1.1317417511,0. Br,0,1.9602342026,-1.1317417314,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2635 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.2635 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.2635 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 2.263483 0.000000 3 35 0 -1.960234 -1.131742 0.000000 4 35 0 1.960234 -1.131742 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Ga 0.000000 2 Br 2.263483 0.000000 3 Br 2.263483 3.920468 0.000000 4 Br 2.263483 3.920468 3.920468 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 2.263483 0.000000 3 35 0 1.960234 -1.131742 0.000000 4 35 0 -1.960234 -1.131742 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8332846 0.8332846 0.4166423 Standard basis: 6-31G(d,p) (6D, 7F) There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 54 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 332 primitive gaussians, 120 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1257.0270801825 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. NBasis= 120 RedAO= T EigKep= 6.97D-04 NBF= 54 12 34 20 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 54 12 34 20 Initial guess from the checkpoint file: "H:\3rdyearinorganiccomp\GABR3_OPT_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') (A1') (E') (E') (E') (E') (A1') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (E') (E') (A1') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (E") (E") (A2") (E') (E') (A2') (A1") (E") (E") (A1') (E') (E') (A1') (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (A1') (E') (E') (E') (E') (A2") (E") (E") (A1') (E') (E') (E') (E') (A1') (A2') (E") (E") (E') (E') (A1") (A1') (A2") (E") (E") (A1') (E') (E') (A2') (A1') (E') (E') (A2") (E") (E") (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') Keep R1 ints in memory in symmetry-blocked form, NReq=33390430. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -9638.24600758 A.U. after 1 cycles NFock= 1 Conv=0.12D-09 -V/T= 2.0058 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 68 NBE= 68 NFC= 0 NFV= 0 NROrb= 120 NOA= 68 NOB= 68 NVA= 52 NVB= 52 **** Warning!!: The largest alpha MO coefficient is 0.16256773D+02 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=33329538. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.93D-14 1.11D-08 XBig12= 1.03D+02 5.27D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.93D-14 1.11D-08 XBig12= 1.13D+01 9.71D-01. 9 vectors produced by pass 2 Test12= 3.93D-14 1.11D-08 XBig12= 9.83D-01 3.46D-01. 9 vectors produced by pass 3 Test12= 3.93D-14 1.11D-08 XBig12= 4.91D-02 6.19D-02. 9 vectors produced by pass 4 Test12= 3.93D-14 1.11D-08 XBig12= 5.70D-04 6.04D-03. 8 vectors produced by pass 5 Test12= 3.93D-14 1.11D-08 XBig12= 2.35D-06 5.49D-04. 6 vectors produced by pass 6 Test12= 3.93D-14 1.11D-08 XBig12= 5.59D-09 2.54D-05. 3 vectors produced by pass 7 Test12= 3.93D-14 1.11D-08 XBig12= 7.44D-12 7.18D-07. 3 vectors produced by pass 8 Test12= 3.93D-14 1.11D-08 XBig12= 2.23D-14 5.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.09D-15 Solved reduced A of dimension 65 with 9 vectors. Isotropic polarizability for W= 0.000000 76.32 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') (A1') (E') (E') (E') (E') (A1') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (E') (E') (A1') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (E") (E") (A2") (E') (E') (A2') (A1") (E") (E") (A1') (E') (E') (A1') (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (A1') (E') (E') (E') (E') (A2") (E") (E") (A1') (E') (E') (E') (E') (A1') (A2') (E") (E") (E') (E') (A1") (A1') (A2") (E") (E") (A1') (E') (E') (A2') (A1') (E') (E') (A2") (E") (E") (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -482.92996-482.92996-482.92996-372.63435 -61.89232 Alpha occ. eigenvalues -- -61.89225 -61.89225 -56.41011 -56.41011 -56.41003 Alpha occ. eigenvalues -- -56.40796 -56.40779 -56.40779 -56.40760 -56.40760 Alpha occ. eigenvalues -- -56.40751 -45.47857 -40.80051 -40.79969 -40.79969 Alpha occ. eigenvalues -- -8.60170 -8.60170 -8.60170 -6.55203 -6.55203 Alpha occ. eigenvalues -- -6.55202 -6.54418 -6.54417 -6.54417 -6.54289 Alpha occ. eigenvalues -- -6.54289 -6.54289 -5.48576 -3.87145 -3.86668 Alpha occ. eigenvalues -- -3.86668 -2.66831 -2.66829 -2.66829 -2.66623 Alpha occ. eigenvalues -- -2.66623 -2.66623 -2.66522 -2.66522 -2.66521 Alpha occ. eigenvalues -- -2.65896 -2.65896 -2.65896 -2.65893 -2.65893 Alpha occ. eigenvalues -- -2.65893 -0.92622 -0.92436 -0.92436 -0.92099 Alpha occ. eigenvalues -- -0.92099 -0.78973 -0.77030 -0.77030 -0.47333 Alpha occ. eigenvalues -- -0.37824 -0.37824 -0.34096 -0.31628 -0.31628 Alpha occ. eigenvalues -- -0.31466 -0.31466 -0.30258 Alpha virt. eigenvalues -- -0.08481 -0.06630 0.04820 0.05299 0.05299 Alpha virt. eigenvalues -- 0.14482 0.14482 0.18686 0.19974 0.19974 Alpha virt. eigenvalues -- 0.22631 0.26582 0.26582 0.37584 0.37584 Alpha virt. eigenvalues -- 0.40348 0.42624 0.44224 0.44224 0.44818 Alpha virt. eigenvalues -- 0.44818 0.45474 0.48078 0.48391 0.49275 Alpha virt. eigenvalues -- 0.49275 0.50994 0.53112 0.53112 0.57596 Alpha virt. eigenvalues -- 0.60069 0.61320 0.61320 0.63088 0.67728 Alpha virt. eigenvalues -- 0.67728 0.85932 0.85932 0.88045 0.88045 Alpha virt. eigenvalues -- 0.95868 1.66173 1.67760 1.67760 4.20450 Alpha virt. eigenvalues -- 8.71826 8.72328 8.72328 19.92269 75.44934 Alpha virt. eigenvalues -- 75.44934 75.65285 Condensed to atoms (all electrons): 1 2 3 4 1 Ga 29.363687 0.429565 0.429565 0.429565 2 Br 0.429565 34.715847 -0.014770 -0.014770 3 Br 0.429565 -0.014770 34.715847 -0.014770 4 Br 0.429565 -0.014770 -0.014770 34.715847 Mulliken charges: 1 1 Ga 0.347618 2 Br -0.115873 3 Br -0.115873 4 Br -0.115873 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ga 0.347618 2 Br -0.115873 3 Br -0.115873 4 Br -0.115873 APT charges: 1 1 Ga 1.375184 2 Br -0.458397 3 Br -0.458395 4 Br -0.458395 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Ga 1.375184 2 Br -0.458397 3 Br -0.458395 4 Br -0.458395 Electronic spatial extent (au): = 2078.7219 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= -71.6068 YY= -71.6068 ZZ= -68.8425 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9214 YY= -0.9214 ZZ= 1.8429 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 5.3141 ZZZ= 0.0000 XYY= 0.0000 XXY= -5.3141 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -880.1702 YYYY= -880.1702 ZZZZ= -79.8970 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -293.3901 XXZZ= -167.4842 YYZZ= -167.4842 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.257027080182D+03 E-N=-2.550726531259D+04 KE= 9.582287538513D+03 Symmetry A1 KE= 5.431167101710D+03 Symmetry A2 KE= 4.457115748351D+02 Symmetry B1 KE= 2.754778153803D+03 Symmetry B2 KE= 9.506307081651D+02 Exact polarizability: 89.534 0.000 89.535 0.000 0.000 49.877 Approx polarizability: 145.389 0.000 145.389 0.000 0.000 82.577 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 --- -2.3877 -2.3877 -1.4221 0.0128 0.0200 0.0337 Low frequencies --- 86.9739 86.9740 119.7676 Diagonal vibrational polarizability: 20.2158613 20.2154158 8.1169882 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 -- 86.9739 86.9740 119.7676 Red. masses -- 77.3769 77.3768 70.9513 Frc consts -- 0.3449 0.3449 0.5996 IR Inten -- 2.1420 2.1420 4.3265 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 0.40 0.00 0.00 0.00 -0.26 3 35 -0.15 0.45 0.00 -0.45 -0.38 0.00 0.00 0.00 -0.26 4 35 -0.14 -0.45 0.00 0.45 -0.37 0.00 0.00 0.00 -0.26 4 5 6 A1' E' E' Frequencies -- 235.3311 364.8345 364.8353 Red. masses -- 78.9183 72.2453 72.2453 Frc consts -- 2.5751 5.6657 5.6657 IR Inten -- 0.0000 62.2957 62.2978 Atom AN X Y Z X Y Z X Y Z 1 31 0.00 0.00 0.00 0.02 0.82 0.00 0.82 -0.02 0.00 2 35 0.00 0.58 0.00 0.00 -0.47 0.00 -0.01 0.01 0.00 3 35 0.50 -0.29 0.00 0.19 -0.12 0.00 -0.36 0.20 0.00 4 35 -0.50 -0.29 0.00 -0.21 -0.13 0.00 -0.35 -0.20 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 -- 2165.816092165.816094331.63218 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) 0.03999 0.03999 0.02000 Rotational constants (GHZ): 0.83328 0.83328 0.41664 Zero-point vibrational energy 7528.8 (Joules/Mol) 1.79943 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 125.14 125.14 172.32 338.59 524.91 (Kelvin) 524.92 Zero-point correction= 0.002868 (Hartree/Particle) Thermal correction to Energy= 0.009115 Thermal correction to Enthalpy= 0.010059 Thermal correction to Gibbs Free Energy= -0.030552 Sum of electronic and zero-point Energies= -9638.243140 Sum of electronic and thermal Energies= -9638.236892 Sum of electronic and thermal Enthalpies= -9638.235948 Sum of electronic and thermal Free Energies= -9638.276559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.720 16.687 85.473 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.049 Rotational 0.889 2.981 27.825 Vibrational 3.942 10.725 14.599 Vibration 1 0.601 1.958 3.727 Vibration 2 0.601 1.958 3.727 Vibration 3 0.609 1.933 3.104 Vibration 4 0.655 1.787 1.838 Vibration 5 0.738 1.545 1.101 Vibration 6 0.738 1.545 1.101 Q Log10(Q) Ln(Q) Total Bot 0.112917D+15 14.052759 32.357674 Total V=0 0.235367D+16 15.371746 35.394753 Vib (Bot) 0.199876D+01 0.300760 0.692525 Vib (Bot) 1 0.236521D+01 0.373870 0.860867 Vib (Bot) 2 0.236521D+01 0.373869 0.860866 Vib (Bot) 3 0.170638D+01 0.232075 0.534372 Vib (Bot) 4 0.834971D+00 -0.078329 -0.180359 Vib (Bot) 5 0.500770D+00 -0.300362 -0.691609 Vib (Bot) 6 0.500768D+00 -0.300363 -0.691612 Vib (V=0) 0.416626D+02 1.619746 3.729604 Vib (V=0) 1 0.291748D+01 0.465008 1.070721 Vib (V=0) 2 0.291748D+01 0.465008 1.070720 Vib (V=0) 3 0.227812D+01 0.357577 0.823352 Vib (V=0) 4 0.147323D+01 0.168270 0.387457 Vib (V=0) 5 0.120765D+01 0.081941 0.188677 Vib (V=0) 6 0.120765D+01 0.081941 0.188677 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.210067D+09 8.322357 19.162935 Rotational 0.268932D+06 5.429643 12.502214 ***** 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 -0.000000022 0.000000000 3 35 0.000000019 0.000000011 0.000000000 4 35 -0.000000019 0.000000011 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000022 RMS 0.000000011 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000022 RMS 0.000000014 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 0.15506 R2 0.00517 0.15506 R3 0.00517 0.00517 0.15506 A1 0.00596 0.00596 -0.01192 0.05635 A2 0.00596 -0.01192 0.00596 -0.02817 0.05635 A3 -0.01192 0.00596 0.00596 -0.02817 -0.02817 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.05635 D1 0.00000 0.04418 ITU= 0 Eigenvalues --- 0.04418 0.07996 0.07996 0.15445 0.15445 Eigenvalues --- 0.16540 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.87D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27736 0.00000 0.00000 0.00000 0.00000 4.27736 R2 4.27736 0.00000 0.00000 0.00000 0.00000 4.27736 R3 4.27736 0.00000 0.00000 0.00000 0.00000 4.27736 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 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000000 0.000060 YES RMS Displacement 0.000000 0.000040 YES Predicted change in Energy=-4.242680D-15 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2635 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2635 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2635 -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-272|Freq|RB3LYP|6-31G(d,p)|Br3Ga1|CN1311|27 -Feb-2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||GaBr3 optimisation.2. freq||0,1|Ga,0.,0.,0.|Br,-0.00000 00114,2.2634834825,0.|Br,-1.9602341912,-1.1317417511,0.|Br,1.960234202 6,-1.1317417314,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-9638.2460 076|RMSD=1.168e-010|RMSF=1.081e-008|ZeroPoint=0.0028676|Thermal=0.0091 151|Dipole=0.,0.,0.|DipoleDeriv=1.8194208,0.,0.,0.,1.8193882,0.,0.,0., 0.4867437,-0.2784103,0.,0.,0.,-0.9345312,0.,0.,0.,-0.1622481,-0.770503 1,-0.2841033,0.,-0.2841183,-0.4424345,0.,0.,0.,-0.162248,-0.7705031,0. 2841033,0.,0.2841183,-0.4424345,0.,0.,0.,-0.162248|Polar=89.5338838,0. ,89.5353307,0.,0.,49.8770337|PG=D03H [O(Ga1),3C2(Br1)]|NImag=0||0.2239 0736,0.00000002,0.22390605,0.,0.,0.02897892,-0.00662229,0.,0.,0.009237 70,0.,-0.14264883,0.,0.,0.15505669,0.,0.,-0.00965959,0.,0.,0.00320851, -0.10864239,-0.05890112,0.,-0.00130780,-0.00238825,0.,0.11860198,-0.05 890158,-0.04062877,0.,-0.00609193,-0.00620383,0.,0.06314149,0.04569246 ,0.,0.,-0.00965963,0.,0.,0.00322554,0.,0.,0.00320851,-0.10864236,0.058 90110,0.,-0.00130780,0.00238825,0.,-0.00865185,0.00185184,0.,0.1186019 4,0.05890156,-0.04062876,0.,0.00609193,-0.00620383,0.,-0.00185184,0.00 114022,0.,-0.06314147,0.04569245,0.,0.,-0.00965963,0.,0.,0.00322554,0. ,0.,0.00322554,0.,0.,0.00320851||0.,0.,0.,0.,0.00000002,0.,-0.00000002 ,-0.00000001,0.,0.00000002,-0.00000001,0.|||@ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 27 11:56:47 2014.