Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273833/Gau-407538.inp" -scrdir="/scratch/webmo-1704971/273833/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 407541. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 10-Sep-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=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; ------- C4H9OBr ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 4 B6 3 A5 2 D4 0 H 4 B7 3 A6 2 D5 0 H 3 B8 2 A7 1 D6 0 H 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 3 D8 0 H 2 B11 1 A10 3 D9 0 Br 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.5 B5 1.05 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.91 B13 1.09 B14 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 D1 180. D2 180. D3 -180. D4 -60. D5 60. D6 -60. D7 60. D8 120. D9 -120. D10 -180. D11 60. D12 -60. 13 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,13) 1.91 estimate D2E/DX2 ! ! R3 R(1,14) 1.09 estimate D2E/DX2 ! ! R4 R(1,15) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,11) 1.09 estimate D2E/DX2 ! ! R7 R(2,12) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,9) 1.09 estimate D2E/DX2 ! ! R10 R(3,10) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.5 estimate D2E/DX2 ! ! R12 R(4,7) 1.09 estimate D2E/DX2 ! ! R13 R(4,8) 1.09 estimate D2E/DX2 ! ! R14 R(5,6) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A4 A(13,1,14) 109.4712 estimate D2E/DX2 ! ! A5 A(13,1,15) 109.4712 estimate D2E/DX2 ! ! A6 A(14,1,15) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,11) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,11) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,12) 109.4712 estimate D2E/DX2 ! ! A12 A(11,2,12) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,9) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,10) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,9) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,10) 109.4712 estimate D2E/DX2 ! ! A18 A(9,3,10) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A20 A(3,4,7) 109.4712 estimate D2E/DX2 ! ! A21 A(3,4,8) 109.4712 estimate D2E/DX2 ! ! A22 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A23 A(5,4,8) 109.4712 estimate D2E/DX2 ! ! A24 A(7,4,8) 109.4712 estimate D2E/DX2 ! ! A25 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -180.0 estimate D2E/DX2 ! ! D2 D(13,1,2,11) -60.0 estimate D2E/DX2 ! ! D3 D(13,1,2,12) 60.0 estimate D2E/DX2 ! ! D4 D(14,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(14,1,2,11) 180.0 estimate D2E/DX2 ! ! D6 D(14,1,2,12) -60.0 estimate D2E/DX2 ! ! D7 D(15,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(15,1,2,11) 60.0 estimate D2E/DX2 ! ! D9 D(15,1,2,12) 180.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,9) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,10) 60.0 estimate D2E/DX2 ! ! D13 D(11,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(11,2,3,9) 180.0 estimate D2E/DX2 ! ! D15 D(11,2,3,10) -60.0 estimate D2E/DX2 ! ! D16 D(12,2,3,4) -60.0 estimate D2E/DX2 ! ! D17 D(12,2,3,9) 60.0 estimate D2E/DX2 ! ! D18 D(12,2,3,10) 180.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,7) -60.0 estimate D2E/DX2 ! ! D21 D(2,3,4,8) 60.0 estimate D2E/DX2 ! ! D22 D(9,3,4,5) 60.0 estimate D2E/DX2 ! ! D23 D(9,3,4,7) 180.0 estimate D2E/DX2 ! ! D24 D(9,3,4,8) -60.0 estimate D2E/DX2 ! ! D25 D(10,3,4,5) -60.0 estimate D2E/DX2 ! ! D26 D(10,3,4,7) 60.0 estimate D2E/DX2 ! ! D27 D(10,3,4,8) 180.0 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D29 D(7,4,5,6) 60.0 estimate D2E/DX2 ! ! D30 D(8,4,5,6) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 79 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 1.451926 0.000000 3.593333 5 8 0 2.866139 0.000000 4.093333 6 1 0 2.866139 0.000000 5.143333 7 1 0 0.938095 0.889981 3.956667 8 1 0 0.938095 -0.889981 3.956667 9 1 0 1.965757 -0.889981 1.690000 10 1 0 1.965757 0.889981 1.690000 11 1 0 -0.513831 0.889981 1.903333 12 1 0 -0.513831 -0.889981 1.903333 13 35 0 -1.800765 0.000000 -0.636667 14 1 0 0.513831 -0.889981 -0.363333 15 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.875582 2.514809 1.540000 0.000000 5 O 4.997012 3.838524 2.482257 1.500000 0.000000 6 H 5.888008 4.604212 3.398250 2.098214 1.050000 7 H 4.162607 2.740870 2.163046 1.090000 2.127933 8 H 4.162607 2.740870 2.163046 1.090000 2.127933 9 H 2.740870 2.163046 1.090000 2.163046 2.716389 10 H 2.740870 2.163046 1.090000 2.163046 2.716389 11 H 2.163046 1.090000 2.163046 2.740870 4.124605 12 H 2.163046 1.090000 2.163046 2.740870 4.124605 13 Br 1.910000 2.825001 4.220912 5.336000 6.644765 14 H 1.090000 2.163046 2.740870 4.162607 5.117353 15 H 1.090000 2.163046 2.740870 4.162607 5.117353 6 7 8 9 10 6 H 0.000000 7 H 2.432612 0.000000 8 H 2.432612 1.779963 0.000000 9 H 3.678079 3.059760 2.488748 0.000000 10 H 3.678079 2.488748 3.059760 1.779963 0.000000 11 H 4.765907 2.514809 3.080996 3.059760 2.488748 12 H 4.765907 3.080996 2.514809 2.488748 3.059760 13 Br 7.428890 5.421451 5.421451 4.515765 4.515765 14 H 6.053825 4.691553 4.340783 2.514809 3.080996 15 H 6.053825 4.340783 4.691553 3.080996 2.514809 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 Br 2.983264 2.983264 0.000000 14 H 3.059760 2.488748 2.494821 0.000000 15 H 2.488748 3.059760 2.494821 1.779963 0.000000 Stoichiometry C4H9BrO Framework group CS[SG(C4HBrO),X(H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.968240 -0.146930 0.000000 2 6 0 -0.483686 0.366404 0.000000 3 6 0 -0.483686 1.906404 -0.000000 4 6 0 -1.935612 2.419737 -0.000000 5 8 0 -1.935612 3.919737 -0.000000 6 1 0 -2.925561 4.269737 -0.000000 7 1 0 -2.449443 2.056404 -0.889981 8 1 0 -2.449443 2.056404 0.889981 9 1 0 0.030145 2.269737 0.889981 10 1 0 0.030145 2.269737 -0.889981 11 1 0 -0.997517 0.003070 -0.889981 12 1 0 -0.997517 0.003070 0.889981 13 35 0 0.968240 -2.056930 0.000000 14 1 0 1.482071 0.216404 0.889981 15 1 0 1.482071 0.216404 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 15.0561787 0.5453356 0.5333679 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 175 symmetry adapted cartesian basis functions of A' symmetry. There are 81 symmetry adapted cartesian basis functions of A" symmetry. There are 161 symmetry adapted basis functions of A' symmetry. There are 81 symmetry adapted basis functions of A" symmetry. 242 basis functions, 382 primitive gaussians, 256 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 386.1761632100 Hartrees. NAtoms= 15 NActive= 15 NUniq= 11 SFac= 1.86D+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= 242 RedAO= T EigKep= 1.57D-05 NBF= 161 81 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 161 81 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 (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') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") 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') (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') (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') (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") (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') (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") (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") (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') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2807.27686696 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0014 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') 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") (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') (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') (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") (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') (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") (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') (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') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.80835 -62.46303 -56.28273 -56.27890 -56.27890 Alpha occ. eigenvalues -- -19.13522 -10.22960 -10.22881 -10.18799 -10.18177 Alpha occ. eigenvalues -- -8.68201 -6.51300 -6.50051 -6.50049 -2.62340 Alpha occ. eigenvalues -- -2.61972 -2.61969 -2.60976 -2.60974 -0.99266 Alpha occ. eigenvalues -- -0.84115 -0.78769 -0.70827 -0.62781 -0.60317 Alpha occ. eigenvalues -- -0.50805 -0.49976 -0.46376 -0.43543 -0.42285 Alpha occ. eigenvalues -- -0.40105 -0.37857 -0.35906 -0.35802 -0.34099 Alpha occ. eigenvalues -- -0.28624 -0.28237 -0.28028 Alpha virt. eigenvalues -- -0.01411 -0.01035 0.00519 0.01882 0.02296 Alpha virt. eigenvalues -- 0.03255 0.04831 0.05262 0.05593 0.06575 Alpha virt. eigenvalues -- 0.07221 0.08043 0.09127 0.09244 0.10066 Alpha virt. eigenvalues -- 0.10873 0.13121 0.13751 0.14307 0.14898 Alpha virt. eigenvalues -- 0.15516 0.16676 0.17282 0.17817 0.18563 Alpha virt. eigenvalues -- 0.19445 0.21230 0.21254 0.21846 0.23954 Alpha virt. eigenvalues -- 0.24792 0.24872 0.25786 0.26667 0.26918 Alpha virt. eigenvalues -- 0.30249 0.32904 0.32937 0.35132 0.35281 Alpha virt. eigenvalues -- 0.37117 0.38387 0.39665 0.39840 0.40551 Alpha virt. eigenvalues -- 0.41013 0.43019 0.45374 0.46846 0.49411 Alpha virt. eigenvalues -- 0.50458 0.51886 0.52679 0.53536 0.57212 Alpha virt. eigenvalues -- 0.57436 0.57824 0.60696 0.61680 0.62240 Alpha virt. eigenvalues -- 0.64335 0.66956 0.67131 0.68122 0.68735 Alpha virt. eigenvalues -- 0.71714 0.73115 0.74886 0.76821 0.78320 Alpha virt. eigenvalues -- 0.86160 0.88023 0.88668 0.89754 0.91536 Alpha virt. eigenvalues -- 0.96602 0.97547 1.00279 1.00932 1.05069 Alpha virt. eigenvalues -- 1.05959 1.07409 1.07544 1.12825 1.17842 Alpha virt. eigenvalues -- 1.19437 1.21559 1.21759 1.23990 1.25066 Alpha virt. eigenvalues -- 1.32385 1.33237 1.33699 1.36780 1.41909 Alpha virt. eigenvalues -- 1.47452 1.52158 1.52159 1.58502 1.61833 Alpha virt. eigenvalues -- 1.67960 1.68264 1.68928 1.74576 1.80167 Alpha virt. eigenvalues -- 1.80549 1.83998 1.85782 1.86434 1.90391 Alpha virt. eigenvalues -- 1.93123 1.94318 1.96490 1.97707 2.01236 Alpha virt. eigenvalues -- 2.03519 2.09060 2.10901 2.12991 2.17910 Alpha virt. eigenvalues -- 2.18170 2.19608 2.19719 2.22348 2.23326 Alpha virt. eigenvalues -- 2.29238 2.30242 2.31692 2.33282 2.35389 Alpha virt. eigenvalues -- 2.38630 2.44551 2.44612 2.47027 2.57738 Alpha virt. eigenvalues -- 2.59983 2.62335 2.67143 2.69162 2.70840 Alpha virt. eigenvalues -- 2.74596 2.80539 2.85013 2.88422 2.90056 Alpha virt. eigenvalues -- 2.95210 3.07379 3.11208 3.21914 3.24206 Alpha virt. eigenvalues -- 3.25789 3.30287 3.34284 3.36519 3.39471 Alpha virt. eigenvalues -- 3.42126 3.46698 3.48783 3.49298 3.52203 Alpha virt. eigenvalues -- 3.56302 3.56877 3.57558 3.59523 3.61147 Alpha virt. eigenvalues -- 3.64149 3.65292 3.75280 3.95180 4.00065 Alpha virt. eigenvalues -- 4.17171 4.20816 4.22407 4.32119 4.32969 Alpha virt. eigenvalues -- 4.41645 4.46643 5.01043 5.26830 5.55933 Alpha virt. eigenvalues -- 6.20609 6.22769 6.28975 6.32211 6.37306 Alpha virt. eigenvalues -- 6.84757 6.86218 6.97661 6.99738 7.12166 Alpha virt. eigenvalues -- 7.34415 7.56723 7.60170 7.74259 23.84310 Alpha virt. eigenvalues -- 23.85360 23.96744 23.98618 48.04046 49.90747 Alpha virt. eigenvalues -- 289.77753 289.81114 289.991191020.85948 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.346950 0.013610 0.108176 -0.087375 0.007748 -0.001582 2 C 0.013610 5.412540 -0.122012 0.119218 -0.006044 0.004683 3 C 0.108176 -0.122012 5.612846 0.008373 -0.027455 -0.025071 4 C -0.087375 0.119218 0.008373 5.091245 0.177923 0.032554 5 O 0.007748 -0.006044 -0.027455 0.177923 8.158354 0.213202 6 H -0.001582 0.004683 -0.025071 0.032554 0.213202 0.529672 7 H 0.000189 -0.007328 -0.062607 0.443637 -0.040872 -0.005666 8 H 0.000189 -0.007328 -0.062607 0.443637 -0.040872 -0.005666 9 H -0.007714 -0.042116 0.429686 -0.039834 0.003864 -0.000461 10 H -0.007714 -0.042116 0.429686 -0.039834 0.003864 -0.000461 11 H -0.045309 0.454620 -0.066038 -0.002952 -0.000116 -0.000030 12 H -0.045309 0.454620 -0.066038 -0.002952 -0.000116 -0.000030 13 Br 0.244907 -0.052282 -0.004561 0.003601 0.000185 -0.000040 14 H 0.421108 -0.040635 -0.013749 0.000783 -0.000016 0.000000 15 H 0.421108 -0.040635 -0.013749 0.000783 -0.000016 0.000000 7 8 9 10 11 12 1 C 0.000189 0.000189 -0.007714 -0.007714 -0.045309 -0.045309 2 C -0.007328 -0.007328 -0.042116 -0.042116 0.454620 0.454620 3 C -0.062607 -0.062607 0.429686 0.429686 -0.066038 -0.066038 4 C 0.443637 0.443637 -0.039834 -0.039834 -0.002952 -0.002952 5 O -0.040872 -0.040872 0.003864 0.003864 -0.000116 -0.000116 6 H -0.005666 -0.005666 -0.000461 -0.000461 -0.000030 -0.000030 7 H 0.616679 -0.057786 0.008242 -0.009119 0.004142 -0.000538 8 H -0.057786 0.616679 -0.009119 0.008242 -0.000538 0.004142 9 H 0.008242 -0.009119 0.579326 -0.040058 0.007824 -0.008265 10 H -0.009119 0.008242 -0.040058 0.579326 -0.008265 0.007824 11 H 0.004142 -0.000538 0.007824 -0.008265 0.577141 -0.040634 12 H -0.000538 0.004142 -0.008265 0.007824 -0.040634 0.577141 13 Br 0.000209 0.000209 0.001013 0.001013 0.002578 0.002578 14 H -0.000045 0.000107 0.004297 -0.000590 0.007800 -0.008941 15 H 0.000107 -0.000045 -0.000590 0.004297 -0.008941 0.007800 13 14 15 1 C 0.244907 0.421108 0.421108 2 C -0.052282 -0.040635 -0.040635 3 C -0.004561 -0.013749 -0.013749 4 C 0.003601 0.000783 0.000783 5 O 0.000185 -0.000016 -0.000016 6 H -0.000040 0.000000 0.000000 7 H 0.000209 -0.000045 0.000107 8 H 0.000209 0.000107 -0.000045 9 H 0.001013 0.004297 -0.000590 10 H 0.001013 -0.000590 0.004297 11 H 0.002578 0.007800 -0.008941 12 H 0.002578 -0.008941 0.007800 13 Br 34.915753 -0.037905 -0.037905 14 H -0.037905 0.570246 -0.044855 15 H -0.037905 -0.044855 0.570246 Mulliken charges: 1 1 C -0.368981 2 C -0.098795 3 C -0.124880 4 C -0.148806 5 O -0.449634 6 H 0.258897 7 H 0.110757 8 H 0.110757 9 H 0.113906 10 H 0.113906 11 H 0.118719 12 H 0.118719 13 Br -0.039353 14 H 0.142394 15 H 0.142394 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.084194 2 C 0.138643 3 C 0.102933 4 C 0.072708 5 O -0.190737 13 Br -0.039353 Electronic spatial extent (au): = 1876.8985 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5795 Y= 0.8411 Z= 0.0000 Tot= 1.7895 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3846 YY= -61.5189 ZZ= -50.9341 XY= -2.3149 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8946 YY= -9.2397 ZZ= 1.3451 XY= -2.3149 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.7033 YYY= -83.1518 ZZZ= 0.0000 XYY= -11.9767 XXY= 16.8853 XXZ= 0.0000 XZZ= 7.8990 YZZ= -15.7395 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -471.4150 YYYY= -1609.3725 ZZZZ= -85.7647 XXXY= 261.9434 XXXZ= -0.0000 YYYX= 298.5371 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -227.1036 XXZZ= -106.1626 YYZZ= -278.1537 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 130.9291 N-N= 3.861761632100D+02 E-N=-7.469232688548D+03 KE= 2.803282588063D+03 Symmetry A' KE= 2.414159464164D+03 Symmetry A" KE= 3.891231238981D+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 6 0.018378072 -0.000000000 0.024451535 2 6 0.013509062 -0.000000000 -0.009685877 3 6 -0.005969732 0.000000000 0.016107622 4 6 0.029715977 -0.000000000 0.001639353 5 8 -0.025889846 0.000000000 0.046959610 6 1 -0.004642898 -0.000000000 -0.064901280 7 1 -0.000433651 0.001500461 0.002297619 8 1 -0.000433651 -0.001500461 0.002297619 9 1 0.003654740 0.000180925 -0.000338360 10 1 0.003654740 -0.000180925 -0.000338360 11 1 -0.003359701 -0.000686207 0.000702992 12 1 -0.003359701 0.000686207 0.000702992 13 35 -0.018010200 0.000000000 -0.012622082 14 1 -0.003406605 0.001275178 -0.003636691 15 1 -0.003406605 -0.001275178 -0.003636691 ------------------------------------------------------------------- Cartesian Forces: Max 0.064901280 RMS 0.014985572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064902717 RMS 0.009830076 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00369 0.03840 Eigenvalues --- 0.03840 0.04896 0.04896 0.05007 0.05720 Eigenvalues --- 0.05774 0.05976 0.07655 0.07655 0.10955 Eigenvalues --- 0.11701 0.11701 0.13589 0.16000 0.16000 Eigenvalues --- 0.16000 0.17771 0.21948 0.21948 0.22065 Eigenvalues --- 0.22461 0.28519 0.28519 0.28519 0.32377 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.39877 RFO step: Lambda=-1.97307929D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04741817 RMS(Int)= 0.00070275 Iteration 2 RMS(Cart)= 0.00070760 RMS(Int)= 0.00019044 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00019044 ClnCor: largest displacement from symmetrization is 8.84D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00456 0.00000 -0.01495 -0.01495 2.89523 R2 3.60938 0.02119 0.00000 0.10732 0.10732 3.71669 R3 2.05980 -0.00144 0.00000 -0.00390 -0.00390 2.05590 R4 2.05980 -0.00144 0.00000 -0.00390 -0.00390 2.05590 R5 2.91018 0.00092 0.00000 0.00302 0.00302 2.91320 R6 2.05980 0.00126 0.00000 0.00342 0.00342 2.06322 R7 2.05980 0.00126 0.00000 0.00342 0.00342 2.06322 R8 2.91018 -0.01171 0.00000 -0.03841 -0.03841 2.87177 R9 2.05980 0.00169 0.00000 0.00459 0.00459 2.06439 R10 2.05980 0.00169 0.00000 0.00459 0.00459 2.06439 R11 2.83459 -0.03476 0.00000 -0.10121 -0.10121 2.73338 R12 2.05980 0.00219 0.00000 0.00597 0.00597 2.06577 R13 2.05980 0.00219 0.00000 0.00597 0.00597 2.06577 R14 1.98421 -0.06490 0.00000 -0.15509 -0.15509 1.82913 A1 1.91063 0.01303 0.00000 0.05123 0.05067 1.96131 A2 1.91063 0.00330 0.00000 0.02258 0.02211 1.93274 A3 1.91063 0.00330 0.00000 0.02258 0.02211 1.93274 A4 1.91063 -0.00825 0.00000 -0.04149 -0.04202 1.86862 A5 1.91063 -0.00825 0.00000 -0.04149 -0.04202 1.86862 A6 1.91063 -0.00313 0.00000 -0.01340 -0.01375 1.89688 A7 1.91063 0.00463 0.00000 0.02573 0.02559 1.93623 A8 1.91063 -0.00170 0.00000 -0.00832 -0.00860 1.90204 A9 1.91063 -0.00170 0.00000 -0.00832 -0.00860 1.90204 A10 1.91063 -0.00017 0.00000 0.00755 0.00757 1.91820 A11 1.91063 -0.00017 0.00000 0.00755 0.00757 1.91820 A12 1.91063 -0.00089 0.00000 -0.02420 -0.02433 1.88631 A13 1.91063 0.00406 0.00000 0.02272 0.02262 1.93325 A14 1.91063 0.00022 0.00000 0.01046 0.01052 1.92116 A15 1.91063 0.00022 0.00000 0.01046 0.01052 1.92116 A16 1.91063 -0.00183 0.00000 -0.01085 -0.01114 1.89950 A17 1.91063 -0.00183 0.00000 -0.01085 -0.01114 1.89950 A18 1.91063 -0.00083 0.00000 -0.02195 -0.02216 1.88847 A19 1.91063 -0.00834 0.00000 -0.03685 -0.03676 1.87387 A20 1.91063 0.00340 0.00000 0.01876 0.01855 1.92918 A21 1.91063 0.00340 0.00000 0.01876 0.01855 1.92918 A22 1.91063 0.00157 0.00000 -0.00019 -0.00003 1.91061 A23 1.91063 0.00157 0.00000 -0.00019 -0.00003 1.91061 A24 1.91063 -0.00159 0.00000 -0.00030 -0.00064 1.91000 A25 1.91063 -0.00921 0.00000 -0.05123 -0.05123 1.85940 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04720 0.00159 0.00000 0.01991 0.01983 -1.02737 D3 1.04720 -0.00159 0.00000 -0.01991 -0.01983 1.02737 D4 1.04720 0.00010 0.00000 0.00562 0.00557 1.05277 D5 -3.14159 0.00169 0.00000 0.02553 0.02540 -3.11620 D6 -1.04720 -0.00148 0.00000 -0.01429 -0.01426 -1.06145 D7 -1.04720 -0.00010 0.00000 -0.00562 -0.00557 -1.05277 D8 1.04720 0.00148 0.00000 0.01429 0.01426 1.06145 D9 3.14159 -0.00169 0.00000 -0.02553 -0.02540 3.11620 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.04720 0.00038 0.00000 0.00704 0.00712 -1.04008 D12 1.04720 -0.00038 0.00000 -0.00704 -0.00712 1.04008 D13 1.04720 -0.00065 0.00000 -0.01019 -0.01028 1.03692 D14 3.14159 -0.00027 0.00000 -0.00316 -0.00316 3.13843 D15 -1.04720 -0.00103 0.00000 -0.01723 -0.01740 -1.06459 D16 -1.04720 0.00065 0.00000 0.01019 0.01028 -1.03692 D17 1.04720 0.00103 0.00000 0.01723 0.01740 1.06459 D18 3.14159 0.00027 0.00000 0.00316 0.00316 -3.13843 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -1.04720 -0.00111 0.00000 -0.01131 -0.01146 -1.05865 D21 1.04720 0.00111 0.00000 0.01131 0.01146 1.05865 D22 1.04720 -0.00163 0.00000 -0.02008 -0.01997 1.02723 D23 3.14159 -0.00274 0.00000 -0.03139 -0.03142 3.11017 D24 -1.04720 -0.00053 0.00000 -0.00878 -0.00851 -1.05571 D25 -1.04720 0.00163 0.00000 0.02008 0.01997 -1.02723 D26 1.04720 0.00053 0.00000 0.00878 0.00851 1.05571 D27 3.14159 0.00274 0.00000 0.03139 0.03142 -3.11017 D28 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D29 1.04720 -0.00001 0.00000 -0.00029 -0.00041 1.04679 D30 -1.04720 0.00001 0.00000 0.00029 0.00041 -1.04679 Item Value Threshold Converged? Maximum Force 0.064903 0.000450 NO RMS Force 0.009830 0.000300 NO Maximum Displacement 0.252460 0.001800 NO RMS Displacement 0.047413 0.001200 NO Predicted change in Energy=-1.055074D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004015 0.000000 0.018366 2 6 0 0.012117 0.000000 1.550433 3 6 0 1.454818 -0.000000 2.093703 4 6 0 1.458337 0.000000 3.613375 5 8 0 2.839854 -0.000000 4.041876 6 1 0 2.828090 -0.000000 5.009737 7 1 0 0.957566 0.892359 3.997976 8 1 0 0.957566 -0.892358 3.997976 9 1 0 1.988745 -0.884921 1.739816 10 1 0 1.988745 0.884921 1.739816 11 1 0 -0.519852 0.883726 1.908325 12 1 0 -0.519852 -0.883726 1.908325 13 35 0 -1.818639 0.000000 -0.720683 14 1 0 0.505779 -0.883956 -0.369521 15 1 0 0.505779 0.883956 -0.369521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532088 0.000000 3 C 2.532163 1.541599 0.000000 4 C 3.878034 2.519382 1.519677 0.000000 5 O 4.922461 3.768738 2.390336 1.446444 0.000000 6 H 5.734910 4.460549 3.223218 1.956029 0.967933 7 H 4.188419 2.771398 2.160976 1.093157 2.083564 8 H 4.188419 2.771398 2.160976 1.093157 2.083564 9 H 2.772297 2.173939 1.092428 2.138841 2.609014 10 H 2.772297 2.173939 1.092428 2.138841 2.609014 11 H 2.151128 1.091810 2.171326 2.757064 4.076841 12 H 2.151128 1.091810 2.171326 2.757064 4.076841 13 Br 1.966790 2.917127 4.316977 5.433474 6.662096 14 H 1.087935 2.170554 2.783796 4.189536 5.068502 15 H 1.087935 2.170554 2.783796 4.189536 5.068502 6 7 8 9 10 6 H 0.000000 7 H 2.306258 0.000000 8 H 2.306258 1.784717 0.000000 9 H 3.489982 3.053087 2.482473 0.000000 10 H 3.489982 2.482473 3.053087 1.769842 0.000000 11 H 4.648489 2.559195 3.115105 3.074015 2.514251 12 H 4.648489 3.115105 2.559195 2.514251 3.074015 13 Br 7.377656 5.547014 5.547014 4.618801 4.618801 14 H 5.925447 4.736500 4.390810 2.578467 3.126886 15 H 5.925447 4.390810 4.736500 3.126886 2.578467 11 12 13 14 15 11 H 0.000000 12 H 1.767452 0.000000 13 Br 3.062597 3.062597 0.000000 14 H 3.060261 2.498099 2.511497 0.000000 15 H 2.498099 3.060261 2.511497 1.767912 0.000000 Stoichiometry C4H9BrO Framework group CS[SG(C4HBrO),X(H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.469928 -0.800408 0.000000 2 6 0 -0.000000 0.657831 0.000000 3 6 0 1.201436 1.623792 0.000000 4 6 0 0.731018 3.068827 0.000000 5 8 0 1.910098 3.906664 0.000000 6 1 0 1.597187 4.822623 0.000000 7 1 0 0.135304 3.278143 -0.892359 8 1 0 0.135304 3.278143 0.892359 9 1 0 1.819079 1.453995 0.884921 10 1 0 1.819079 1.453995 -0.884921 11 1 0 -0.617031 0.832045 -0.883726 12 1 0 -0.617031 0.832045 0.883726 13 35 0 -1.031491 -2.070842 -0.000000 14 1 0 1.067611 -1.012538 0.883956 15 1 0 1.067611 -1.012538 -0.883956 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5221264 0.5344529 0.5234409 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 175 symmetry adapted cartesian basis functions of A' symmetry. There are 81 symmetry adapted cartesian basis functions of A" symmetry. There are 161 symmetry adapted basis functions of A' symmetry. There are 81 symmetry adapted basis functions of A" symmetry. 242 basis functions, 382 primitive gaussians, 256 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 383.5399355565 Hartrees. NAtoms= 15 NActive= 15 NUniq= 11 SFac= 1.86D+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= 242 RedAO= T EigKep= 1.48D-05 NBF= 161 81 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 161 81 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273833/Gau-407541.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.898978 -0.000000 0.000000 0.437994 Ang= 51.95 deg. Initial guess orbital symmetries: Occupied (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') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') 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") (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') (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') (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") (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') (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") (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') (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') (A") (A') (A') (A') ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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. 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) = -2807.28814181 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0014 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 6 0.009017816 -0.000000000 0.011230710 2 6 0.003416510 -0.000000000 -0.008326787 3 6 -0.009355871 0.000000000 0.001587559 4 6 0.014747835 -0.000000000 -0.001942511 5 8 -0.009670436 0.000000000 0.005396152 6 1 0.003519788 -0.000000000 -0.004414700 7 1 -0.002528522 0.000513057 0.000387582 8 1 -0.002528522 -0.000513057 0.000387582 9 1 0.001506018 0.000323713 -0.000350765 10 1 0.001506018 -0.000323713 -0.000350765 11 1 -0.001266887 -0.000366183 0.001074861 12 1 -0.001266887 0.000366183 0.001074861 13 35 -0.001605262 0.000000000 -0.001517494 14 1 -0.002745800 -0.000466830 -0.002118143 15 1 -0.002745800 0.000466830 -0.002118143 ------------------------------------------------------------------- Cartesian Forces: Max 0.014747835 RMS 0.004237553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006341317 RMS 0.001752301 Search for a local minimum. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.13D-02 DEPred=-1.06D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 5.0454D-01 7.8952D-01 Trust test= 1.07D+00 RLast= 2.63D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00369 0.03645 Eigenvalues --- 0.03666 0.04761 0.04821 0.05211 0.05331 Eigenvalues --- 0.05647 0.05710 0.07898 0.07954 0.10847 Eigenvalues --- 0.11898 0.11923 0.13433 0.15330 0.16000 Eigenvalues --- 0.16346 0.18150 0.21660 0.21938 0.22101 Eigenvalues --- 0.22753 0.27786 0.28519 0.28745 0.31729 Eigenvalues --- 0.34721 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34820 0.40506 RFO step: Lambda=-1.33102770D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.08474. Iteration 1 RMS(Cart)= 0.01276191 RMS(Int)= 0.00030818 Iteration 2 RMS(Cart)= 0.00032104 RMS(Int)= 0.00017424 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00017424 ClnCor: largest displacement from symmetrization is 1.09D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89523 -0.00549 -0.00127 -0.02020 -0.02147 2.87376 R2 3.71669 0.00206 0.00909 0.00710 0.01619 3.73289 R3 2.05590 -0.00013 -0.00033 -0.00028 -0.00061 2.05529 R4 2.05590 -0.00013 -0.00033 -0.00028 -0.00061 2.05529 R5 2.91320 -0.00237 0.00026 -0.00910 -0.00884 2.90436 R6 2.06322 0.00067 0.00029 0.00197 0.00226 2.06548 R7 2.06322 0.00067 0.00029 0.00197 0.00226 2.06548 R8 2.87177 -0.00018 -0.00325 0.00077 -0.00248 2.86929 R9 2.06439 0.00059 0.00039 0.00167 0.00205 2.06644 R10 2.06439 0.00059 0.00039 0.00167 0.00205 2.06644 R11 2.73338 -0.00558 -0.00858 -0.01503 -0.02360 2.70978 R12 2.06577 0.00171 0.00051 0.00511 0.00562 2.07138 R13 2.06577 0.00171 0.00051 0.00511 0.00562 2.07138 R14 1.82913 -0.00446 -0.01314 -0.00710 -0.02024 1.80889 A1 1.96131 0.00021 0.00429 -0.00813 -0.00376 1.95755 A2 1.93274 0.00283 0.00187 0.02221 0.02357 1.95631 A3 1.93274 0.00283 0.00187 0.02221 0.02357 1.95631 A4 1.86862 -0.00263 -0.00356 -0.02568 -0.02916 1.83945 A5 1.86862 -0.00263 -0.00356 -0.02568 -0.02916 1.83945 A6 1.89688 -0.00101 -0.00117 0.01279 0.01067 1.90756 A7 1.93623 -0.00047 0.00217 -0.00043 0.00171 1.93793 A8 1.90204 0.00044 -0.00073 0.00539 0.00463 1.90667 A9 1.90204 0.00044 -0.00073 0.00539 0.00463 1.90667 A10 1.91820 0.00025 0.00064 0.00128 0.00191 1.92011 A11 1.91820 0.00025 0.00064 0.00128 0.00191 1.92011 A12 1.88631 -0.00091 -0.00206 -0.01318 -0.01525 1.87106 A13 1.93325 0.00343 0.00192 0.02042 0.02225 1.95550 A14 1.92116 -0.00048 0.00089 0.00173 0.00262 1.92377 A15 1.92116 -0.00048 0.00089 0.00173 0.00262 1.92377 A16 1.89950 -0.00118 -0.00094 -0.00487 -0.00597 1.89352 A17 1.89950 -0.00118 -0.00094 -0.00487 -0.00597 1.89352 A18 1.88847 -0.00021 -0.00188 -0.01512 -0.01707 1.87140 A19 1.87387 0.00150 -0.00312 0.01435 0.01122 1.88509 A20 1.92918 -0.00079 0.00157 -0.00901 -0.00760 1.92158 A21 1.92918 -0.00079 0.00157 -0.00901 -0.00760 1.92158 A22 1.91061 0.00040 -0.00000 0.01207 0.01210 1.92270 A23 1.91061 0.00040 -0.00000 0.01207 0.01210 1.92270 A24 1.91000 -0.00066 -0.00005 -0.01932 -0.01959 1.89041 A25 1.85940 0.00634 -0.00434 0.04535 0.04101 1.90041 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02737 0.00030 0.00168 0.00485 0.00653 -1.02085 D3 1.02737 -0.00030 -0.00168 -0.00485 -0.00653 1.02085 D4 1.05277 0.00125 0.00047 0.02281 0.02354 1.07631 D5 -3.11620 0.00155 0.00215 0.02765 0.03006 -3.08613 D6 -1.06145 0.00095 -0.00121 0.01796 0.01701 -1.04444 D7 -1.05277 -0.00125 -0.00047 -0.02281 -0.02354 -1.07631 D8 1.06145 -0.00095 0.00121 -0.01796 -0.01701 1.04444 D9 3.11620 -0.00155 -0.00215 -0.02765 -0.03006 3.08613 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04008 0.00043 0.00060 0.00825 0.00890 -1.03118 D12 1.04008 -0.00043 -0.00060 -0.00825 -0.00890 1.03118 D13 1.03692 -0.00041 -0.00087 -0.00731 -0.00818 1.02874 D14 3.13843 0.00002 -0.00027 0.00094 0.00071 3.13914 D15 -1.06459 -0.00084 -0.00147 -0.01555 -0.01708 -1.08167 D16 -1.03692 0.00041 0.00087 0.00731 0.00818 -1.02874 D17 1.06459 0.00084 0.00147 0.01555 0.01708 1.08167 D18 -3.13843 -0.00002 0.00027 -0.00094 -0.00071 -3.13914 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -1.05865 0.00095 -0.00097 0.01817 0.01712 -1.04154 D21 1.05865 -0.00095 0.00097 -0.01817 -0.01712 1.04154 D22 1.02723 -0.00079 -0.00169 -0.01180 -0.01345 1.01378 D23 3.11017 0.00015 -0.00266 0.00636 0.00367 3.11384 D24 -1.05571 -0.00174 -0.00072 -0.02997 -0.03057 -1.08627 D25 -1.02723 0.00079 0.00169 0.01180 0.01345 -1.01378 D26 1.05571 0.00174 0.00072 0.02997 0.03057 1.08627 D27 -3.11017 -0.00015 0.00266 -0.00636 -0.00367 -3.11384 D28 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D29 1.04679 -0.00016 -0.00003 -0.00445 -0.00455 1.04224 D30 -1.04679 0.00016 0.00003 0.00445 0.00455 -1.04224 Item Value Threshold Converged? Maximum Force 0.006341 0.000450 NO RMS Force 0.001752 0.000300 NO Maximum Displacement 0.065224 0.001800 NO RMS Displacement 0.012661 0.001200 NO Predicted change in Energy=-7.958059D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017880 0.000000 0.024568 2 6 0 0.012001 0.000000 1.545286 3 6 0 1.444355 -0.000000 2.102495 4 6 0 1.465164 0.000000 3.620717 5 8 0 2.834823 -0.000000 4.045284 6 1 0 2.862605 -0.000000 5.002102 7 1 0 0.950648 0.888539 4.004474 8 1 0 0.950648 -0.888539 4.004474 9 1 0 1.987799 -0.880297 1.748203 10 1 0 1.987799 0.880297 1.748203 11 1 0 -0.528723 0.879775 1.903445 12 1 0 -0.528723 -0.879775 1.903445 13 35 0 -1.808681 0.000000 -0.727572 14 1 0 0.497736 -0.887065 -0.382562 15 1 0 0.497736 0.887066 -0.382562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520729 0.000000 3 C 2.520439 1.536920 0.000000 4 C 3.876457 2.533594 1.518365 0.000000 5 O 4.909310 3.770719 2.389107 1.433954 0.000000 6 H 5.733088 4.480572 3.227871 1.964959 0.957221 7 H 4.183206 2.778159 2.156565 1.096129 2.083575 8 H 4.183206 2.778159 2.156565 1.096129 2.083575 9 H 2.761598 2.172528 1.093516 2.134099 2.601721 10 H 2.761598 2.172528 1.093516 2.134099 2.601721 11 H 2.145450 1.093007 2.169484 2.774637 4.083493 12 H 2.145450 1.093007 2.169484 2.774637 4.083493 13 Br 1.975358 2.912175 4.311789 5.442948 6.659001 14 H 1.087613 2.177021 2.803298 4.212961 5.084750 15 H 1.087613 2.177021 2.803298 4.212961 5.084750 6 7 8 9 10 6 H 0.000000 7 H 2.332454 0.000000 8 H 2.332454 1.777079 0.000000 9 H 3.482537 3.048807 2.483246 0.000000 10 H 3.482537 2.483246 3.048807 1.760594 0.000000 11 H 4.677262 2.569618 3.119262 3.074871 2.521306 12 H 4.677262 3.119262 2.569618 2.521306 3.074871 13 Br 7.392569 5.549384 5.549384 4.617104 4.617104 14 H 5.947612 4.754365 4.410353 2.600095 3.143886 15 H 5.947612 4.410353 4.754365 3.143886 2.600095 11 12 13 14 15 11 H 0.000000 12 H 1.759550 0.000000 13 Br 3.055250 3.055250 0.000000 14 H 3.066133 2.505893 2.495090 0.000000 15 H 2.505893 3.066133 2.495090 1.774131 0.000000 Stoichiometry C4H9BrO Framework group CS[SG(C4HBrO),X(H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472062 -0.792587 -0.000000 2 6 0 -0.000000 0.653018 0.000000 3 6 0 1.192387 1.622727 0.000000 4 6 0 0.746492 3.074144 0.000000 5 8 0 1.919891 3.898374 0.000000 6 1 0 1.652839 4.817588 0.000000 7 1 0 0.139065 3.281578 -0.888539 8 1 0 0.139065 3.281578 0.888539 9 1 0 1.818308 1.452211 0.880297 10 1 0 1.818308 1.452211 -0.880297 11 1 0 -0.624519 0.828049 -0.879775 12 1 0 -0.624519 0.828049 0.879775 13 35 0 -1.035733 -2.068750 -0.000000 14 1 0 1.053669 -1.032899 0.887066 15 1 0 1.053669 -1.032899 -0.887066 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6474146 0.5343715 0.5234683 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 175 symmetry adapted cartesian basis functions of A' symmetry. There are 81 symmetry adapted cartesian basis functions of A" symmetry. There are 161 symmetry adapted basis functions of A' symmetry. There are 81 symmetry adapted basis functions of A" symmetry. 242 basis functions, 382 primitive gaussians, 256 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 383.7692028968 Hartrees. NAtoms= 15 NActive= 15 NUniq= 11 SFac= 1.86D+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= 242 RedAO= T EigKep= 1.44D-05 NBF= 161 81 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 161 81 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273833/Gau-407541.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000000 -0.000000 0.001336 Ang= 0.15 deg. Initial guess orbital symmetries: Occupied (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') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") 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") (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') (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') (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") (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') (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") (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') (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') (A") (A') (A') (A') ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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. 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) = -2807.28899374 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0014 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 6 0.003843432 -0.000000000 0.003150973 2 6 0.001446716 -0.000000000 -0.002011243 3 6 -0.002011982 0.000000000 -0.000048094 4 6 0.004036180 -0.000000000 0.001273188 5 8 -0.002840618 0.000000000 -0.006852829 6 1 0.000199844 0.000000000 0.005542082 7 1 -0.000783859 0.000214322 0.000259015 8 1 -0.000783859 -0.000214322 0.000259015 9 1 0.000542833 0.000000028 -0.000380740 10 1 0.000542833 -0.000000028 -0.000380740 11 1 -0.000414986 -0.000134682 0.000311593 12 1 -0.000414986 0.000134683 0.000311593 13 35 -0.002169348 0.000000000 -0.000917394 14 1 -0.000596100 0.000100165 -0.000258210 15 1 -0.000596100 -0.000100165 -0.000258210 ------------------------------------------------------------------- Cartesian Forces: Max 0.006852829 RMS 0.001812957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005544975 RMS 0.000883777 Search for a local minimum. Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.52D-04 DEPred=-7.96D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 8.4853D-01 3.7823D-01 Trust test= 1.07D+00 RLast= 1.26D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00369 0.03511 Eigenvalues --- 0.03599 0.04397 0.04781 0.05102 0.05197 Eigenvalues --- 0.05332 0.05680 0.07998 0.08154 0.10799 Eigenvalues --- 0.11960 0.12080 0.13495 0.14134 0.16000 Eigenvalues --- 0.16212 0.18427 0.21630 0.21919 0.22304 Eigenvalues --- 0.22987 0.26527 0.28525 0.28655 0.31256 Eigenvalues --- 0.34701 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34844 0.49511 RFO step: Lambda=-2.03269783D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.14673. Iteration 1 RMS(Cart)= 0.00360568 RMS(Int)= 0.00004654 Iteration 2 RMS(Cart)= 0.00002429 RMS(Int)= 0.00004088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004088 ClnCor: largest displacement from symmetrization is 1.34D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87376 -0.00172 -0.00315 -0.00626 -0.00941 2.86435 R2 3.73289 0.00236 0.00238 0.01607 0.01844 3.75133 R3 2.05529 -0.00025 -0.00009 -0.00085 -0.00094 2.05435 R4 2.05529 -0.00025 -0.00009 -0.00085 -0.00094 2.05435 R5 2.90436 -0.00114 -0.00130 -0.00414 -0.00544 2.89892 R6 2.06548 0.00020 0.00033 0.00062 0.00095 2.06644 R7 2.06548 0.00020 0.00033 0.00062 0.00095 2.06644 R8 2.86929 0.00048 -0.00036 0.00132 0.00096 2.87025 R9 2.06644 0.00039 0.00030 0.00128 0.00158 2.06802 R10 2.06644 0.00039 0.00030 0.00128 0.00158 2.06802 R11 2.70978 -0.00291 -0.00346 -0.01100 -0.01446 2.69532 R12 2.07138 0.00063 0.00082 0.00195 0.00277 2.07415 R13 2.07138 0.00063 0.00082 0.00195 0.00277 2.07415 R14 1.80889 0.00554 -0.00297 0.01370 0.01073 1.81962 A1 1.95755 -0.00027 -0.00055 -0.00191 -0.00243 1.95512 A2 1.95631 0.00050 0.00346 0.00385 0.00719 1.96350 A3 1.95631 0.00050 0.00346 0.00385 0.00719 1.96350 A4 1.83945 -0.00033 -0.00428 -0.00441 -0.00866 1.83079 A5 1.83945 -0.00033 -0.00428 -0.00441 -0.00866 1.83079 A6 1.90756 -0.00017 0.00157 0.00215 0.00349 1.91105 A7 1.93793 -0.00015 0.00025 0.00085 0.00110 1.93903 A8 1.90667 0.00012 0.00068 0.00118 0.00185 1.90852 A9 1.90667 0.00012 0.00068 0.00118 0.00185 1.90852 A10 1.92011 0.00009 0.00028 0.00101 0.00128 1.92139 A11 1.92011 0.00009 0.00028 0.00101 0.00128 1.92139 A12 1.87106 -0.00029 -0.00224 -0.00543 -0.00766 1.86340 A13 1.95550 0.00005 0.00326 0.00126 0.00450 1.96000 A14 1.92377 0.00005 0.00038 0.00094 0.00132 1.92509 A15 1.92377 0.00005 0.00038 0.00094 0.00132 1.92509 A16 1.89352 0.00006 -0.00088 0.00126 0.00035 1.89387 A17 1.89352 0.00006 -0.00088 0.00126 0.00035 1.89387 A18 1.87140 -0.00028 -0.00250 -0.00597 -0.00849 1.86292 A19 1.88509 -0.00084 0.00165 -0.00430 -0.00266 1.88243 A20 1.92158 0.00015 -0.00112 0.00049 -0.00065 1.92094 A21 1.92158 0.00015 -0.00112 0.00049 -0.00065 1.92094 A22 1.92270 0.00047 0.00178 0.00391 0.00569 1.92839 A23 1.92270 0.00047 0.00178 0.00391 0.00569 1.92839 A24 1.89041 -0.00039 -0.00287 -0.00440 -0.00732 1.88309 A25 1.90041 0.00007 0.00602 -0.00179 0.00422 1.90464 D1 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D2 -1.02085 0.00010 0.00096 0.00259 0.00355 -1.01729 D3 1.02085 -0.00010 -0.00096 -0.00259 -0.00355 1.01729 D4 1.07631 0.00026 0.00345 0.00431 0.00783 1.08414 D5 -3.08613 0.00037 0.00441 0.00690 0.01138 -3.07475 D6 -1.04444 0.00016 0.00250 0.00172 0.00428 -1.04016 D7 -1.07631 -0.00026 -0.00345 -0.00431 -0.00783 -1.08414 D8 1.04444 -0.00016 -0.00250 -0.00172 -0.00428 1.04016 D9 3.08613 -0.00037 -0.00441 -0.00690 -0.01138 3.07475 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.03118 0.00014 0.00131 0.00309 0.00441 -1.02678 D12 1.03118 -0.00014 -0.00131 -0.00309 -0.00441 1.02678 D13 1.02874 -0.00012 -0.00120 -0.00271 -0.00391 1.02482 D14 3.13914 0.00002 0.00010 0.00038 0.00049 3.13964 D15 -1.08167 -0.00026 -0.00251 -0.00581 -0.00832 -1.09000 D16 -1.02874 0.00012 0.00120 0.00271 0.00391 -1.02482 D17 1.08167 0.00026 0.00251 0.00581 0.00832 1.09000 D18 -3.13914 -0.00002 -0.00010 -0.00038 -0.00049 -3.13964 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -1.04154 0.00015 0.00251 0.00241 0.00491 -1.03663 D21 1.04154 -0.00015 -0.00251 -0.00241 -0.00491 1.03663 D22 1.01378 -0.00013 -0.00197 -0.00286 -0.00483 1.00895 D23 3.11384 0.00001 0.00054 -0.00045 0.00008 3.11392 D24 -1.08627 -0.00028 -0.00449 -0.00527 -0.00974 -1.09602 D25 -1.01378 0.00013 0.00197 0.00286 0.00483 -1.00895 D26 1.08627 0.00028 0.00449 0.00527 0.00974 1.09602 D27 -3.11384 -0.00001 -0.00054 0.00045 -0.00008 -3.11392 D28 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D29 1.04224 0.00006 -0.00067 -0.00026 -0.00093 1.04131 D30 -1.04224 -0.00006 0.00067 0.00026 0.00093 -1.04131 Item Value Threshold Converged? Maximum Force 0.005545 0.000450 NO RMS Force 0.000884 0.000300 NO Maximum Displacement 0.011574 0.001800 NO RMS Displacement 0.003603 0.001200 NO Predicted change in Energy=-1.161186D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024004 0.000000 0.028005 2 6 0 0.015228 0.000000 1.543727 3 6 0 1.443216 -0.000000 2.104208 4 6 0 1.466283 0.000000 3.622904 5 8 0 2.830368 -0.000000 4.039560 6 1 0 2.866364 -0.000000 5.001786 7 1 0 0.947151 0.887371 4.007338 8 1 0 0.947151 -0.887371 4.007338 9 1 0 1.990727 -0.878207 1.748414 10 1 0 1.990727 0.878207 1.748414 11 1 0 -0.529216 0.877689 1.902907 12 1 0 -0.529216 -0.877689 1.902907 13 35 0 -1.811964 0.000000 -0.726921 14 1 0 0.496123 -0.887757 -0.385293 15 1 0 0.496123 0.887757 -0.385294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515748 0.000000 3 C 2.514912 1.534043 0.000000 4 C 3.873430 2.535455 1.518871 0.000000 5 O 4.895738 3.762206 2.381130 1.426300 0.000000 6 H 5.728657 4.481869 3.228206 1.965082 0.962899 7 H 4.180277 2.779440 2.157641 1.097595 2.082060 8 H 4.180277 2.779440 2.157641 1.097595 2.082060 9 H 2.756638 2.171575 1.094351 2.135416 2.593375 10 H 2.756638 2.171575 1.094351 2.135416 2.593375 11 H 2.142813 1.093512 2.168259 2.776822 4.077061 12 H 2.142813 1.093512 2.168259 2.776822 4.077061 13 Br 1.985118 2.914529 4.314104 5.446823 6.653615 14 H 1.087117 2.177267 2.807617 4.218408 5.080959 15 H 1.087117 2.177267 2.807617 4.218408 5.080959 6 7 8 9 10 6 H 0.000000 7 H 2.336608 0.000000 8 H 2.336608 1.774742 0.000000 9 H 3.481726 3.051074 2.488347 0.000000 10 H 3.481726 2.488347 3.051074 1.756414 0.000000 11 H 4.680102 2.570677 3.118289 3.075248 2.524674 12 H 4.680102 3.118289 2.570677 2.524674 3.075248 13 Br 7.396273 5.550978 5.550978 4.621579 4.621579 14 H 5.952041 4.759172 4.415726 2.605118 3.147249 15 H 5.952041 4.415726 4.759172 3.147249 2.605118 11 12 13 14 15 11 H 0.000000 12 H 1.755378 0.000000 13 Br 3.054796 3.054796 0.000000 14 H 3.066591 2.507445 2.496415 0.000000 15 H 2.507445 3.066591 2.496415 1.775514 0.000000 Stoichiometry C4H9BrO Framework group CS[SG(C4HBrO),X(H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.483860 -0.783651 0.000000 2 6 0 0.000000 0.652793 -0.000000 3 6 0 1.180054 1.632978 -0.000000 4 6 0 0.725496 3.082235 -0.000000 5 8 0 1.889995 3.905809 -0.000000 6 1 0 1.622295 4.830748 -0.000000 7 1 0 0.111965 3.284393 -0.887371 8 1 0 0.111965 3.284393 0.887371 9 1 0 1.811544 1.466917 0.878207 10 1 0 1.811544 1.466917 -0.878207 11 1 0 -0.629641 0.823031 -0.877689 12 1 0 -0.629641 0.823031 0.877689 13 35 0 -1.022573 -2.076460 0.000000 14 1 0 1.061806 -1.027966 0.887757 15 1 0 1.061806 -1.027966 -0.887757 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6161141 0.5345279 0.5235653 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 175 symmetry adapted cartesian basis functions of A' symmetry. There are 81 symmetry adapted cartesian basis functions of A" symmetry. There are 161 symmetry adapted basis functions of A' symmetry. There are 81 symmetry adapted basis functions of A" symmetry. 242 basis functions, 382 primitive gaussians, 256 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 383.6462061992 Hartrees. NAtoms= 15 NActive= 15 NUniq= 11 SFac= 1.86D+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= 242 RedAO= T EigKep= 1.42D-05 NBF= 161 81 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 161 81 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273833/Gau-407541.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999994 -0.000000 -0.000000 -0.003473 Ang= -0.40 deg. Initial guess orbital symmetries: Occupied (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') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") 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") (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') (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') (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") (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') (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") (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') (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') (A") (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2807.28910698 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0014 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 6 0.000768242 -0.000000000 -0.000088453 2 6 -0.000290333 0.000000000 0.000134797 3 6 -0.000044588 -0.000000000 -0.000514180 4 6 -0.000409452 0.000000000 0.000334185 5 8 0.000938740 -0.000000000 0.000533759 6 1 -0.000062852 -0.000000000 -0.000277293 7 1 -0.000163790 0.000015145 -0.000086048 8 1 -0.000163790 -0.000015145 -0.000086048 9 1 -0.000002283 -0.000052010 0.000050671 10 1 -0.000002283 0.000052010 0.000050671 11 1 0.000033089 0.000037947 0.000013530 12 1 0.000033089 -0.000037947 0.000013530 13 35 -0.000461109 0.000000000 -0.000105760 14 1 -0.000086340 0.000001304 0.000013319 15 1 -0.000086340 -0.000001304 0.000013319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938740 RMS 0.000250206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000913232 RMS 0.000152301 Search for a local minimum. Step number 4 out of a maximum of 79 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 4 DE= -1.13D-04 DEPred=-1.16D-04 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 4.82D-02 DXNew= 8.4853D-01 1.4473D-01 Trust test= 9.75D-01 RLast= 4.82D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00369 0.03468 Eigenvalues --- 0.03575 0.04215 0.04763 0.05042 0.05102 Eigenvalues --- 0.05342 0.05650 0.08022 0.08194 0.10677 Eigenvalues --- 0.11981 0.12125 0.13488 0.13930 0.16000 Eigenvalues --- 0.16197 0.18601 0.21822 0.21916 0.22249 Eigenvalues --- 0.23403 0.27466 0.28531 0.28630 0.32671 Eigenvalues --- 0.34692 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34883 0.47452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-6.78320880D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05068 -0.05068 Iteration 1 RMS(Cart)= 0.00140449 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 ClnCor: largest displacement from symmetrization is 1.04D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86435 0.00017 -0.00048 0.00086 0.00038 2.86473 R2 3.75133 0.00047 0.00093 0.00215 0.00308 3.75441 R3 2.05435 -0.00004 -0.00005 -0.00010 -0.00015 2.05421 R4 2.05435 -0.00004 -0.00005 -0.00010 -0.00015 2.05421 R5 2.89892 0.00009 -0.00028 0.00046 0.00019 2.89911 R6 2.06644 0.00002 0.00005 0.00002 0.00007 2.06651 R7 2.06644 0.00002 0.00005 0.00002 0.00007 2.06651 R8 2.87025 0.00042 0.00005 0.00139 0.00144 2.87169 R9 2.06802 0.00002 0.00008 0.00003 0.00011 2.06813 R10 2.06802 0.00002 0.00008 0.00003 0.00011 2.06813 R11 2.69532 0.00091 -0.00073 0.00311 0.00238 2.69769 R12 2.07415 0.00006 0.00014 0.00009 0.00023 2.07438 R13 2.07415 0.00006 0.00014 0.00009 0.00023 2.07438 R14 1.81962 -0.00028 0.00054 -0.00101 -0.00047 1.81915 A1 1.95512 -0.00023 -0.00012 -0.00120 -0.00132 1.95380 A2 1.96350 0.00005 0.00036 0.00020 0.00056 1.96406 A3 1.96350 0.00005 0.00036 0.00020 0.00056 1.96406 A4 1.83079 0.00005 -0.00044 0.00003 -0.00041 1.83038 A5 1.83079 0.00005 -0.00044 0.00003 -0.00041 1.83038 A6 1.91105 0.00003 0.00018 0.00075 0.00092 1.91196 A7 1.93903 0.00005 0.00006 0.00016 0.00022 1.93924 A8 1.90852 -0.00000 0.00009 0.00002 0.00011 1.90864 A9 1.90852 -0.00000 0.00009 0.00002 0.00011 1.90864 A10 1.92139 -0.00004 0.00006 -0.00037 -0.00030 1.92109 A11 1.92139 -0.00004 0.00006 -0.00037 -0.00030 1.92109 A12 1.86340 0.00003 -0.00039 0.00055 0.00016 1.86356 A13 1.96000 -0.00008 0.00023 -0.00069 -0.00046 1.95954 A14 1.92509 0.00004 0.00007 0.00024 0.00031 1.92540 A15 1.92509 0.00004 0.00007 0.00024 0.00031 1.92540 A16 1.89387 -0.00001 0.00002 -0.00031 -0.00029 1.89358 A17 1.89387 -0.00001 0.00002 -0.00031 -0.00029 1.89358 A18 1.86292 0.00002 -0.00043 0.00089 0.00046 1.86337 A19 1.88243 0.00016 -0.00013 0.00099 0.00085 1.88328 A20 1.92094 -0.00015 -0.00003 -0.00122 -0.00126 1.91968 A21 1.92094 -0.00015 -0.00003 -0.00122 -0.00126 1.91968 A22 1.92839 0.00006 0.00029 0.00095 0.00124 1.92964 A23 1.92839 0.00006 0.00029 0.00095 0.00124 1.92964 A24 1.88309 0.00002 -0.00037 -0.00048 -0.00085 1.88224 A25 1.90464 -0.00009 0.00021 -0.00084 -0.00063 1.90401 D1 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.01729 -0.00002 0.00018 -0.00034 -0.00016 -1.01746 D3 1.01729 0.00002 -0.00018 0.00034 0.00016 1.01746 D4 1.08414 0.00006 0.00040 0.00065 0.00105 1.08519 D5 -3.07475 0.00004 0.00058 0.00031 0.00089 -3.07386 D6 -1.04016 0.00007 0.00022 0.00099 0.00121 -1.03895 D7 -1.08414 -0.00006 -0.00040 -0.00065 -0.00105 -1.08519 D8 1.04016 -0.00007 -0.00022 -0.00099 -0.00121 1.03895 D9 3.07475 -0.00004 -0.00058 -0.00031 -0.00089 3.07386 D10 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D11 -1.02678 -0.00003 0.00022 -0.00069 -0.00047 -1.02724 D12 1.02678 0.00003 -0.00022 0.00069 0.00047 1.02724 D13 1.02482 -0.00000 -0.00020 0.00012 -0.00008 1.02474 D14 3.13964 -0.00004 0.00003 -0.00058 -0.00055 3.13909 D15 -1.09000 0.00003 -0.00042 0.00081 0.00039 -1.08961 D16 -1.02482 0.00000 0.00020 -0.00012 0.00008 -1.02474 D17 1.09000 -0.00003 0.00042 -0.00081 -0.00039 1.08961 D18 -3.13964 0.00004 -0.00003 0.00058 0.00055 -3.13909 D19 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D20 -1.03663 0.00008 0.00025 0.00105 0.00130 -1.03533 D21 1.03663 -0.00008 -0.00025 -0.00105 -0.00130 1.03533 D22 1.00895 0.00001 -0.00024 0.00036 0.00011 1.00907 D23 3.11392 0.00009 0.00000 0.00141 0.00141 3.11533 D24 -1.09602 -0.00008 -0.00049 -0.00069 -0.00118 -1.09720 D25 -1.00895 -0.00001 0.00024 -0.00036 -0.00011 -1.00907 D26 1.09602 0.00008 0.00049 0.00069 0.00118 1.09720 D27 -3.11392 -0.00009 -0.00000 -0.00141 -0.00141 -3.11533 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 1.04131 0.00005 -0.00005 0.00031 0.00027 1.04157 D30 -1.04131 -0.00005 0.00005 -0.00031 -0.00027 -1.04157 Item Value Threshold Converged? Maximum Force 0.000913 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.004673 0.001800 NO RMS Displacement 0.001405 0.001200 NO Predicted change in Energy=-3.391056D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024277 0.000000 0.027419 2 6 0 0.015986 0.000000 1.543346 3 6 0 1.444125 -0.000000 2.103711 4 6 0 1.466663 0.000000 3.623177 5 8 0 2.831446 -0.000000 4.041853 6 1 0 2.865667 -0.000000 5.003894 7 1 0 0.945929 0.887193 4.006194 8 1 0 0.945928 -0.887193 4.006194 9 1 0 1.991747 -0.878401 1.748396 10 1 0 1.991747 0.878401 1.748396 11 1 0 -0.528197 0.877774 1.902832 12 1 0 -0.528197 -0.877774 1.902832 13 35 0 -1.814437 0.000000 -0.725113 14 1 0 0.495192 -0.887980 -0.386566 15 1 0 0.495192 0.887980 -0.386566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515950 0.000000 3 C 2.515345 1.534141 0.000000 4 C 3.874268 2.535776 1.519634 0.000000 5 O 4.898559 3.764219 2.383496 1.427558 0.000000 6 H 5.730515 4.482864 3.229837 1.965602 0.962650 7 H 4.179378 2.778043 2.157488 1.097715 2.084121 8 H 4.179378 2.778043 2.157488 1.097715 2.084121 9 H 2.757588 2.171927 1.094407 2.135909 2.595501 10 H 2.757588 2.171927 1.094407 2.135909 2.595501 11 H 2.143102 1.093550 2.168155 2.776606 4.078369 12 H 2.143102 1.093550 2.168155 2.776606 4.078369 13 Br 1.986749 2.914851 4.315145 5.447316 6.656440 14 H 1.087039 2.177776 2.808996 4.220226 5.085025 15 H 1.087039 2.177776 2.808996 4.220226 5.085025 6 7 8 9 10 6 H 0.000000 7 H 2.338357 0.000000 8 H 2.338357 1.774386 0.000000 9 H 3.483331 3.051018 2.488266 0.000000 10 H 3.483331 2.488266 3.051018 1.756802 0.000000 11 H 4.680319 2.568515 3.116454 3.075405 2.524672 12 H 4.680319 3.116454 2.568515 2.524672 3.075405 13 Br 7.397628 5.549054 5.549054 4.623513 4.623513 14 H 5.955226 4.759280 4.415824 2.607265 3.149261 15 H 5.955226 4.415824 4.759280 3.149261 2.607265 11 12 13 14 15 11 H 0.000000 12 H 1.755547 0.000000 13 Br 3.054668 3.054668 0.000000 14 H 3.067010 2.507742 2.497500 0.000000 15 H 2.507742 3.067010 2.497500 1.775960 0.000000 Stoichiometry C4H9BrO Framework group CS[SG(C4HBrO),X(H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.487749 -0.783296 -0.000000 2 6 0 -0.000000 0.652046 0.000000 3 6 0 1.177303 1.635686 -0.000000 4 6 0 0.717676 3.084144 0.000000 5 8 0 1.879734 3.913326 0.000000 6 1 0 1.607649 4.836724 0.000000 7 1 0 0.102473 3.282618 -0.887193 8 1 0 0.102473 3.282618 0.887193 9 1 0 1.809240 1.472001 0.878401 10 1 0 1.809240 1.472001 -0.878401 11 1 0 -0.629996 0.820776 -0.877774 12 1 0 -0.629996 0.820776 0.877774 13 35 0 -1.018180 -2.079193 -0.000000 14 1 0 1.065497 -1.026916 0.887980 15 1 0 1.065497 -1.026916 -0.887980 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5883004 0.5342359 0.5232551 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 175 symmetry adapted cartesian basis functions of A' symmetry. There are 81 symmetry adapted cartesian basis functions of A" symmetry. There are 161 symmetry adapted basis functions of A' symmetry. There are 81 symmetry adapted basis functions of A" symmetry. 242 basis functions, 382 primitive gaussians, 256 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 383.5130051748 Hartrees. NAtoms= 15 NActive= 15 NUniq= 11 SFac= 1.86D+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= 242 RedAO= T EigKep= 1.43D-05 NBF= 161 81 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 161 81 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273833/Gau-407541.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000000 -0.000000 -0.001262 Ang= -0.14 deg. Initial guess orbital symmetries: Occupied (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') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") 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") (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') (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') (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") (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') (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") (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') (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') (A") (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2807.28911051 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0014 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 6 0.000270928 -0.000000000 -0.000001065 2 6 -0.000171226 0.000000000 0.000105472 3 6 0.000187636 -0.000000000 -0.000135917 4 6 -0.000202552 0.000000000 0.000068713 5 8 -0.000012377 0.000000000 -0.000032575 6 1 -0.000059806 0.000000000 -0.000010282 7 1 0.000090612 -0.000002816 0.000010232 8 1 0.000090612 0.000002816 0.000010232 9 1 -0.000024205 0.000002277 0.000019628 10 1 -0.000024205 -0.000002277 0.000019628 11 1 0.000029528 0.000004898 -0.000023875 12 1 0.000029528 -0.000004898 -0.000023875 13 35 -0.000085005 0.000000000 -0.000009192 14 1 -0.000059735 -0.000004112 0.000001438 15 1 -0.000059735 0.000004112 0.000001438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270928 RMS 0.000075157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112254 RMS 0.000034738 Search for a local minimum. Step number 5 out of a maximum of 79 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 4 5 DE= -3.53D-06 DEPred=-3.39D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.99D-03 DXNew= 8.4853D-01 2.0981D-02 Trust test= 1.04D+00 RLast= 6.99D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00369 0.03471 Eigenvalues --- 0.03574 0.04125 0.04592 0.04784 0.05096 Eigenvalues --- 0.05351 0.06122 0.08029 0.08184 0.11154 Eigenvalues --- 0.11982 0.12121 0.13491 0.13833 0.16000 Eigenvalues --- 0.16233 0.17339 0.20918 0.21931 0.22119 Eigenvalues --- 0.23476 0.27607 0.28294 0.28556 0.33583 Eigenvalues --- 0.34741 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34827 0.37612 0.47824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-6.97909668D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14972 -0.15251 0.00279 Iteration 1 RMS(Cart)= 0.00065188 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 1.02D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86473 0.00001 0.00008 -0.00005 0.00003 2.86476 R2 3.75441 0.00008 0.00041 0.00035 0.00076 3.75517 R3 2.05421 -0.00002 -0.00002 -0.00006 -0.00008 2.05412 R4 2.05421 -0.00002 -0.00002 -0.00006 -0.00008 2.05412 R5 2.89911 0.00003 0.00004 0.00005 0.00009 2.89920 R6 2.06651 -0.00002 0.00001 -0.00005 -0.00004 2.06647 R7 2.06651 -0.00002 0.00001 -0.00005 -0.00004 2.06647 R8 2.87169 0.00004 0.00021 0.00011 0.00032 2.87201 R9 2.06813 -0.00002 0.00001 -0.00006 -0.00005 2.06808 R10 2.06813 -0.00002 0.00001 -0.00006 -0.00005 2.06808 R11 2.69769 -0.00008 0.00040 -0.00040 -0.00000 2.69769 R12 2.07438 -0.00004 0.00003 -0.00012 -0.00009 2.07429 R13 2.07438 -0.00004 0.00003 -0.00012 -0.00009 2.07429 R14 1.81915 -0.00001 -0.00010 0.00004 -0.00007 1.81908 A1 1.95380 -0.00008 -0.00019 -0.00056 -0.00075 1.95305 A2 1.96406 0.00003 0.00006 0.00031 0.00038 1.96443 A3 1.96406 0.00003 0.00006 0.00031 0.00038 1.96443 A4 1.83038 0.00001 -0.00004 -0.00035 -0.00039 1.82999 A5 1.83038 0.00001 -0.00004 -0.00035 -0.00039 1.82999 A6 1.91196 0.00002 0.00013 0.00056 0.00068 1.91265 A7 1.93924 0.00000 0.00003 -0.00009 -0.00006 1.93918 A8 1.90864 -0.00001 0.00001 -0.00008 -0.00007 1.90857 A9 1.90864 -0.00001 0.00001 -0.00008 -0.00007 1.90857 A10 1.92109 -0.00000 -0.00005 -0.00002 -0.00007 1.92102 A11 1.92109 -0.00000 -0.00005 -0.00002 -0.00007 1.92102 A12 1.86356 0.00002 0.00005 0.00031 0.00035 1.86391 A13 1.95954 -0.00011 -0.00008 -0.00057 -0.00065 1.95889 A14 1.92540 0.00003 0.00004 0.00010 0.00014 1.92554 A15 1.92540 0.00003 0.00004 0.00010 0.00014 1.92554 A16 1.89358 0.00003 -0.00004 0.00006 0.00002 1.89360 A17 1.89358 0.00003 -0.00004 0.00006 0.00002 1.89360 A18 1.86337 -0.00000 0.00009 0.00029 0.00038 1.86376 A19 1.88328 -0.00000 0.00014 -0.00016 -0.00002 1.88326 A20 1.91968 0.00003 -0.00019 0.00040 0.00022 1.91989 A21 1.91968 0.00003 -0.00019 0.00040 0.00022 1.91989 A22 1.92964 -0.00004 0.00017 -0.00059 -0.00042 1.92921 A23 1.92964 -0.00004 0.00017 -0.00059 -0.00042 1.92921 A24 1.88224 0.00002 -0.00011 0.00054 0.00044 1.88268 A25 1.90401 -0.00011 -0.00011 -0.00052 -0.00063 1.90338 D1 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D2 -1.01746 -0.00001 -0.00003 -0.00014 -0.00018 -1.01763 D3 1.01746 0.00001 0.00003 0.00014 0.00018 1.01763 D4 1.08519 0.00003 0.00014 0.00062 0.00075 1.08594 D5 -3.07386 0.00003 0.00010 0.00048 0.00058 -3.07329 D6 -1.03895 0.00004 0.00017 0.00076 0.00093 -1.03802 D7 -1.08519 -0.00003 -0.00014 -0.00062 -0.00075 -1.08594 D8 1.03895 -0.00004 -0.00017 -0.00076 -0.00093 1.03802 D9 3.07386 -0.00003 -0.00010 -0.00048 -0.00058 3.07329 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -1.02724 -0.00002 -0.00008 -0.00024 -0.00032 -1.02757 D12 1.02724 0.00002 0.00008 0.00024 0.00032 1.02757 D13 1.02474 0.00001 -0.00000 0.00018 0.00017 1.02491 D14 3.13909 -0.00001 -0.00008 -0.00006 -0.00015 3.13894 D15 -1.08961 0.00003 0.00008 0.00041 0.00050 -1.08911 D16 -1.02474 -0.00001 0.00000 -0.00018 -0.00017 -1.02491 D17 1.08961 -0.00003 -0.00008 -0.00041 -0.00050 1.08911 D18 -3.13909 0.00001 0.00008 0.00006 0.00015 -3.13894 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -1.03533 -0.00003 0.00018 -0.00058 -0.00040 -1.03573 D21 1.03533 0.00003 -0.00018 0.00058 0.00040 1.03573 D22 1.00907 0.00001 0.00003 0.00021 0.00024 1.00930 D23 3.11533 -0.00002 0.00021 -0.00037 -0.00016 3.11517 D24 -1.09720 0.00005 -0.00015 0.00079 0.00064 -1.09656 D25 -1.00907 -0.00001 -0.00003 -0.00021 -0.00024 -1.00930 D26 1.09720 -0.00005 0.00015 -0.00079 -0.00064 1.09656 D27 -3.11533 0.00002 -0.00021 0.00037 0.00016 -3.11517 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 1.04157 -0.00001 0.00004 -0.00004 0.00000 1.04157 D30 -1.04157 0.00001 -0.00004 0.00004 -0.00000 -1.04157 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002626 0.001800 NO RMS Displacement 0.000652 0.001200 YES Predicted change in Energy=-3.490541D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024542 0.000000 0.027321 2 6 0 0.016414 0.000000 1.543265 3 6 0 1.444695 -0.000000 2.103401 4 6 0 1.466512 0.000000 3.623047 5 8 0 2.831102 -0.000000 4.042345 6 1 0 2.864277 -0.000000 5.004389 7 1 0 0.946018 0.887295 4.006016 8 1 0 0.946018 -0.887295 4.006016 9 1 0 1.992262 -0.878506 1.748340 10 1 0 1.992262 0.878506 1.748340 11 1 0 -0.527577 0.877870 1.902733 12 1 0 -0.527577 -0.877870 1.902733 13 35 0 -1.815187 0.000000 -0.723790 14 1 0 0.494654 -0.888159 -0.387079 15 1 0 0.494654 0.888159 -0.387079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515966 0.000000 3 C 2.515342 1.534190 0.000000 4 C 3.874084 2.535405 1.519803 0.000000 5 O 4.898694 3.764023 2.383616 1.427556 0.000000 6 H 5.730210 4.482154 3.229697 1.965160 0.962616 7 H 4.179285 2.777877 2.157757 1.097666 2.083784 8 H 4.179285 2.777877 2.157757 1.097666 2.083784 9 H 2.757826 2.172050 1.094381 2.136051 2.595743 10 H 2.757826 2.172050 1.094381 2.136051 2.595743 11 H 2.143050 1.093527 2.168129 2.776064 4.077906 12 H 2.143050 1.093527 2.168129 2.776064 4.077906 13 Br 1.987151 2.914498 4.315071 5.446517 6.656128 14 H 1.086995 2.178019 2.809608 4.220716 5.086021 15 H 1.086995 2.178019 2.809608 4.220716 5.086021 6 7 8 9 10 6 H 0.000000 7 H 2.337469 0.000000 8 H 2.337469 1.774589 0.000000 9 H 3.483394 3.051193 2.488334 0.000000 10 H 3.483394 2.488334 3.051193 1.757012 0.000000 11 H 4.679274 2.568145 3.116262 3.075432 2.524565 12 H 4.679274 3.116262 2.568145 2.524565 3.075432 13 Br 7.396582 5.548208 5.548208 4.623837 4.623837 14 H 5.955826 4.759753 4.416222 2.608244 3.150230 15 H 5.955826 4.416222 4.759753 3.150230 2.608244 11 12 13 14 15 11 H 0.000000 12 H 1.755741 0.000000 13 Br 3.054050 3.054050 0.000000 14 H 3.067092 2.507648 2.497512 0.000000 15 H 2.507648 3.067092 2.497512 1.776318 0.000000 Stoichiometry C4H9BrO Framework group CS[SG(C4HBrO),X(H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.489580 -0.783103 -0.000000 2 6 0 0.000000 0.651632 -0.000000 3 6 0 1.176151 1.636725 -0.000000 4 6 0 0.713785 3.084488 -0.000000 5 8 0 1.874317 3.915802 -0.000000 6 1 0 1.599966 4.838494 -0.000000 7 1 0 0.098552 3.282144 -0.887295 8 1 0 0.098552 3.282144 0.887295 9 1 0 1.808181 1.474135 0.878506 10 1 0 1.808181 1.474135 -0.878506 11 1 0 -0.630041 0.819537 -0.877870 12 1 0 -0.630041 0.819537 0.877870 13 35 0 -1.015973 -2.080053 0.000000 14 1 0 1.067035 -1.026574 0.888159 15 1 0 1.067035 -1.026574 -0.888159 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5748315 0.5343155 0.5233181 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 175 symmetry adapted cartesian basis functions of A' symmetry. There are 81 symmetry adapted cartesian basis functions of A" symmetry. There are 161 symmetry adapted basis functions of A' symmetry. There are 81 symmetry adapted basis functions of A" symmetry. 242 basis functions, 382 primitive gaussians, 256 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 383.5134125382 Hartrees. NAtoms= 15 NActive= 15 NUniq= 11 SFac= 1.86D+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= 242 RedAO= T EigKep= 1.43D-05 NBF= 161 81 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 161 81 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273833/Gau-407541.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000587 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (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') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") 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") (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') (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') (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") (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') (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") (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') (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') (A") (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2807.28911093 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0014 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 6 0.000040300 -0.000000000 0.000012897 2 6 -0.000043656 0.000000000 0.000012288 3 6 0.000070815 -0.000000000 0.000028870 4 6 -0.000072385 0.000000000 -0.000021034 5 8 -0.000000181 -0.000000000 -0.000022811 6 1 0.000003674 0.000000000 0.000030053 7 1 0.000027775 -0.000005451 -0.000010255 8 1 0.000027775 0.000005451 -0.000010255 9 1 -0.000013277 0.000009227 0.000009258 10 1 -0.000013277 -0.000009227 0.000009258 11 1 0.000013472 -0.000005608 -0.000013842 12 1 0.000013472 0.000005608 -0.000013842 13 35 -0.000035776 0.000000000 -0.000020018 14 1 -0.000009365 0.000006129 0.000004716 15 1 -0.000009365 -0.000006129 0.000004716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072385 RMS 0.000022164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040847 RMS 0.000011666 Search for a local minimum. Step number 6 out of a maximum of 79 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 4 5 6 DE= -4.14D-07 DEPred=-3.49D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 3.13D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00369 0.03475 Eigenvalues --- 0.03576 0.04033 0.04313 0.04777 0.05097 Eigenvalues --- 0.05357 0.05784 0.08034 0.08174 0.11177 Eigenvalues --- 0.11981 0.12116 0.13491 0.13505 0.16000 Eigenvalues --- 0.16529 0.16901 0.20607 0.21983 0.22635 Eigenvalues --- 0.23522 0.27700 0.28379 0.29743 0.33820 Eigenvalues --- 0.34693 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34818 0.34879 0.37189 0.48189 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-5.88454052D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22461 -0.22606 -0.00214 0.00359 Iteration 1 RMS(Cart)= 0.00016477 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 1.05D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86476 -0.00000 0.00004 -0.00004 0.00000 2.86476 R2 3.75517 0.00004 0.00010 0.00024 0.00034 3.75551 R3 2.05412 -0.00001 -0.00001 -0.00003 -0.00004 2.05408 R4 2.05412 -0.00001 -0.00001 -0.00003 -0.00004 2.05408 R5 2.89920 0.00003 0.00004 0.00011 0.00015 2.89935 R6 2.06647 -0.00002 -0.00001 -0.00004 -0.00005 2.06641 R7 2.06647 -0.00002 -0.00001 -0.00004 -0.00005 2.06641 R8 2.87201 -0.00003 0.00007 -0.00015 -0.00009 2.87192 R9 2.06808 -0.00002 -0.00002 -0.00004 -0.00006 2.06802 R10 2.06808 -0.00002 -0.00002 -0.00004 -0.00006 2.06802 R11 2.69769 0.00001 0.00005 0.00004 0.00009 2.69778 R12 2.07429 -0.00002 -0.00003 -0.00004 -0.00007 2.07422 R13 2.07429 -0.00002 -0.00003 -0.00004 -0.00007 2.07422 R14 1.81908 0.00003 -0.00005 0.00013 0.00007 1.81915 A1 1.95305 0.00001 -0.00016 0.00012 -0.00004 1.95302 A2 1.96443 -0.00000 0.00006 -0.00002 0.00003 1.96446 A3 1.96443 -0.00000 0.00006 -0.00002 0.00003 1.96446 A4 1.82999 -0.00001 -0.00006 -0.00003 -0.00008 1.82991 A5 1.82999 -0.00001 -0.00006 -0.00003 -0.00008 1.82991 A6 1.91265 0.00000 0.00014 -0.00002 0.00012 1.91277 A7 1.93918 0.00002 -0.00002 0.00011 0.00009 1.93927 A8 1.90857 -0.00001 -0.00002 -0.00006 -0.00009 1.90848 A9 1.90857 -0.00001 -0.00002 -0.00006 -0.00009 1.90848 A10 1.92102 -0.00001 -0.00002 -0.00001 -0.00003 1.92099 A11 1.92102 -0.00001 -0.00002 -0.00001 -0.00003 1.92099 A12 1.86391 0.00001 0.00011 0.00004 0.00015 1.86406 A13 1.95889 -0.00001 -0.00016 0.00001 -0.00015 1.95875 A14 1.92554 0.00000 0.00003 -0.00001 0.00002 1.92556 A15 1.92554 0.00000 0.00003 -0.00001 0.00002 1.92556 A16 1.89360 0.00000 0.00000 -0.00001 -0.00001 1.89359 A17 1.89360 0.00000 0.00000 -0.00001 -0.00001 1.89359 A18 1.86376 0.00000 0.00012 0.00002 0.00014 1.86390 A19 1.88326 0.00000 0.00000 -0.00001 -0.00001 1.88326 A20 1.91989 -0.00000 0.00005 -0.00005 0.00000 1.91990 A21 1.91989 -0.00000 0.00005 -0.00005 0.00000 1.91990 A22 1.92921 -0.00001 -0.00012 -0.00001 -0.00013 1.92909 A23 1.92921 -0.00001 -0.00012 -0.00001 -0.00013 1.92909 A24 1.88268 0.00001 0.00013 0.00012 0.00025 1.88292 A25 1.90338 0.00001 -0.00016 0.00017 0.00001 1.90339 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.01763 0.00000 -0.00005 0.00001 -0.00004 -1.01767 D3 1.01763 -0.00000 0.00005 -0.00001 0.00004 1.01767 D4 1.08594 0.00000 0.00014 -0.00003 0.00011 1.08605 D5 -3.07329 0.00000 0.00009 -0.00002 0.00007 -3.07322 D6 -1.03802 0.00000 0.00019 -0.00005 0.00015 -1.03788 D7 -1.08594 -0.00000 -0.00014 0.00003 -0.00011 -1.08605 D8 1.03802 -0.00000 -0.00019 0.00005 -0.00015 1.03788 D9 3.07329 -0.00000 -0.00009 0.00002 -0.00007 3.07322 D10 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D11 -1.02757 -0.00000 -0.00009 -0.00001 -0.00010 -1.02766 D12 1.02757 0.00000 0.00009 0.00001 0.00010 1.02766 D13 1.02491 0.00000 0.00005 0.00002 0.00007 1.02499 D14 3.13894 -0.00000 -0.00003 0.00001 -0.00003 3.13891 D15 -1.08911 0.00001 0.00014 0.00003 0.00017 -1.08894 D16 -1.02491 -0.00000 -0.00005 -0.00002 -0.00007 -1.02499 D17 1.08911 -0.00001 -0.00014 -0.00003 -0.00017 1.08894 D18 -3.13894 0.00000 0.00003 -0.00001 0.00003 -3.13891 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -1.03573 -0.00001 -0.00011 -0.00004 -0.00015 -1.03588 D21 1.03573 0.00001 0.00011 0.00004 0.00015 1.03588 D22 1.00930 0.00000 0.00007 0.00001 0.00008 1.00938 D23 3.11517 -0.00000 -0.00004 -0.00004 -0.00008 3.11509 D24 -1.09656 0.00001 0.00018 0.00005 0.00023 -1.09633 D25 -1.00930 -0.00000 -0.00007 -0.00001 -0.00008 -1.00938 D26 1.09656 -0.00001 -0.00018 -0.00005 -0.00023 1.09633 D27 -3.11517 0.00000 0.00004 0.00004 0.00008 -3.11509 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 1.04157 0.00000 0.00000 0.00007 0.00007 1.04165 D30 -1.04157 -0.00000 -0.00000 -0.00007 -0.00007 -1.04165 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000548 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-2.942203D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.516 -DE/DX = 0.0 ! ! R2 R(1,13) 1.9872 -DE/DX = 0.0 ! ! R3 R(1,14) 1.087 -DE/DX = 0.0 ! ! R4 R(1,15) 1.087 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5342 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0935 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0935 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5198 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0944 -DE/DX = 0.0 ! ! R10 R(3,10) 1.0944 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4276 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0977 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0977 -DE/DX = 0.0 ! ! R14 R(5,6) 0.9626 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.9017 -DE/DX = 0.0 ! ! A2 A(2,1,14) 112.5536 -DE/DX = 0.0 ! ! A3 A(2,1,15) 112.5536 -DE/DX = 0.0 ! ! A4 A(13,1,14) 104.8507 -DE/DX = 0.0 ! ! A5 A(13,1,15) 104.8507 -DE/DX = 0.0 ! ! A6 A(14,1,15) 109.5866 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.1067 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.3529 -DE/DX = 0.0 ! ! A9 A(1,2,12) 109.3529 -DE/DX = 0.0 ! ! A10 A(3,2,11) 110.0662 -DE/DX = 0.0 ! ! A11 A(3,2,12) 110.0662 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.7944 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.2364 -DE/DX = 0.0 ! ! A14 A(2,3,9) 110.3253 -DE/DX = 0.0 ! ! A15 A(2,3,10) 110.3253 -DE/DX = 0.0 ! ! A16 A(4,3,9) 108.4951 -DE/DX = 0.0 ! ! A17 A(4,3,10) 108.4951 -DE/DX = 0.0 ! ! A18 A(9,3,10) 106.7855 -DE/DX = 0.0 ! ! A19 A(3,4,5) 107.9031 -DE/DX = 0.0 ! ! A20 A(3,4,7) 110.0019 -DE/DX = 0.0 ! ! A21 A(3,4,8) 110.0019 -DE/DX = 0.0 ! ! A22 A(5,4,7) 110.5357 -DE/DX = 0.0 ! ! A23 A(5,4,8) 110.5357 -DE/DX = 0.0 ! ! A24 A(7,4,8) 107.8694 -DE/DX = 0.0 ! ! A25 A(4,5,6) 109.0556 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(13,1,2,11) -58.306 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) 58.306 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) 62.2197 -DE/DX = 0.0 ! ! D5 D(14,1,2,11) -176.0863 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) -59.4743 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -62.2197 -DE/DX = 0.0 ! ! D8 D(15,1,2,11) 59.4743 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) 176.0863 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,9) -58.8751 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 58.8751 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) 58.7233 -DE/DX = 0.0 ! ! D14 D(11,2,3,9) 179.8481 -DE/DX = 0.0 ! ! D15 D(11,2,3,10) -62.4016 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -58.7233 -DE/DX = 0.0 ! ! D17 D(12,2,3,9) 62.4016 -DE/DX = 0.0 ! ! D18 D(12,2,3,10) -179.8481 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,7) -59.3429 -DE/DX = 0.0 ! ! D21 D(2,3,4,8) 59.3429 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) 57.8288 -DE/DX = 0.0 ! ! D23 D(9,3,4,7) 178.4859 -DE/DX = 0.0 ! ! D24 D(9,3,4,8) -62.8282 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -57.8288 -DE/DX = 0.0 ! ! D26 D(10,3,4,7) 62.8282 -DE/DX = 0.0 ! ! D27 D(10,3,4,8) -178.4859 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D29 D(7,4,5,6) 59.6778 -DE/DX = 0.0 ! ! D30 D(8,4,5,6) -59.6778 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024542 0.000000 0.027321 2 6 0 0.016414 0.000000 1.543265 3 6 0 1.444695 -0.000000 2.103401 4 6 0 1.466512 0.000000 3.623047 5 8 0 2.831102 -0.000000 4.042345 6 1 0 2.864277 -0.000000 5.004389 7 1 0 0.946018 0.887295 4.006016 8 1 0 0.946018 -0.887295 4.006016 9 1 0 1.992262 -0.878506 1.748340 10 1 0 1.992262 0.878506 1.748340 11 1 0 -0.527577 0.877870 1.902733 12 1 0 -0.527577 -0.877870 1.902733 13 35 0 -1.815187 0.000000 -0.723790 14 1 0 0.494654 -0.888159 -0.387079 15 1 0 0.494654 0.888159 -0.387079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515966 0.000000 3 C 2.515342 1.534190 0.000000 4 C 3.874084 2.535405 1.519803 0.000000 5 O 4.898694 3.764023 2.383616 1.427556 0.000000 6 H 5.730210 4.482154 3.229697 1.965160 0.962616 7 H 4.179285 2.777877 2.157757 1.097666 2.083784 8 H 4.179285 2.777877 2.157757 1.097666 2.083784 9 H 2.757826 2.172050 1.094381 2.136051 2.595743 10 H 2.757826 2.172050 1.094381 2.136051 2.595743 11 H 2.143050 1.093527 2.168129 2.776064 4.077906 12 H 2.143050 1.093527 2.168129 2.776064 4.077906 13 Br 1.987151 2.914498 4.315071 5.446517 6.656128 14 H 1.086995 2.178019 2.809608 4.220716 5.086021 15 H 1.086995 2.178019 2.809608 4.220716 5.086021 6 7 8 9 10 6 H 0.000000 7 H 2.337469 0.000000 8 H 2.337469 1.774589 0.000000 9 H 3.483394 3.051193 2.488334 0.000000 10 H 3.483394 2.488334 3.051193 1.757012 0.000000 11 H 4.679274 2.568145 3.116262 3.075432 2.524565 12 H 4.679274 3.116262 2.568145 2.524565 3.075432 13 Br 7.396582 5.548208 5.548208 4.623837 4.623837 14 H 5.955826 4.759753 4.416222 2.608244 3.150230 15 H 5.955826 4.416222 4.759753 3.150230 2.608244 11 12 13 14 15 11 H 0.000000 12 H 1.755741 0.000000 13 Br 3.054050 3.054050 0.000000 14 H 3.067092 2.507648 2.497512 0.000000 15 H 2.507648 3.067092 2.497512 1.776318 0.000000 Stoichiometry C4H9BrO Framework group CS[SG(C4HBrO),X(H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.489580 -0.783103 -0.000000 2 6 0 -0.000000 0.651632 0.000000 3 6 0 1.176151 1.636725 0.000000 4 6 0 0.713785 3.084488 0.000000 5 8 0 1.874317 3.915802 0.000000 6 1 0 1.599966 4.838494 0.000000 7 1 0 0.098552 3.282144 -0.887295 8 1 0 0.098552 3.282144 0.887295 9 1 0 1.808181 1.474135 0.878506 10 1 0 1.808181 1.474135 -0.878506 11 1 0 -0.630041 0.819537 -0.877870 12 1 0 -0.630041 0.819537 0.877870 13 35 0 -1.015973 -2.080053 -0.000000 14 1 0 1.067035 -1.026574 0.888159 15 1 0 1.067035 -1.026574 -0.888159 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5748315 0.5343155 0.5233181 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") 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") (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') (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') (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") (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') (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") (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') (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') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.80422 -62.45863 -56.27838 -56.27454 -56.27451 Alpha occ. eigenvalues -- -19.13328 -10.23134 -10.22777 -10.18851 -10.18055 Alpha occ. eigenvalues -- -8.67726 -6.50816 -6.49583 -6.49573 -2.61841 Alpha occ. eigenvalues -- -2.61493 -2.61483 -2.60504 -2.60503 -1.03266 Alpha occ. eigenvalues -- -0.83440 -0.78365 -0.71491 -0.63229 -0.60342 Alpha occ. eigenvalues -- -0.52677 -0.50648 -0.46663 -0.44382 -0.41908 Alpha occ. eigenvalues -- -0.40011 -0.38840 -0.35510 -0.35330 -0.34307 Alpha occ. eigenvalues -- -0.28968 -0.28027 -0.27945 Alpha virt. eigenvalues -- -0.02298 -0.00647 0.00492 0.01958 0.02334 Alpha virt. eigenvalues -- 0.03252 0.04957 0.05270 0.05611 0.06647 Alpha virt. eigenvalues -- 0.07043 0.08274 0.09029 0.09179 0.10147 Alpha virt. eigenvalues -- 0.10899 0.13084 0.14260 0.14989 0.15736 Alpha virt. eigenvalues -- 0.16028 0.16902 0.17318 0.17899 0.18010 Alpha virt. eigenvalues -- 0.20227 0.21427 0.21871 0.23098 0.23975 Alpha virt. eigenvalues -- 0.24497 0.24998 0.26501 0.27144 0.27661 Alpha virt. eigenvalues -- 0.30239 0.33241 0.33331 0.34897 0.35229 Alpha virt. eigenvalues -- 0.37321 0.38673 0.39609 0.39673 0.40746 Alpha virt. eigenvalues -- 0.41087 0.43115 0.45801 0.47442 0.49765 Alpha virt. eigenvalues -- 0.51216 0.51682 0.53049 0.54391 0.56982 Alpha virt. eigenvalues -- 0.57372 0.58352 0.60610 0.61293 0.61733 Alpha virt. eigenvalues -- 0.63919 0.67162 0.67290 0.68291 0.69381 Alpha virt. eigenvalues -- 0.71709 0.72956 0.74850 0.77983 0.78472 Alpha virt. eigenvalues -- 0.85851 0.87188 0.87437 0.89352 0.91477 Alpha virt. eigenvalues -- 0.96386 0.96577 1.00794 1.01156 1.04071 Alpha virt. eigenvalues -- 1.04798 1.06726 1.06874 1.14870 1.16206 Alpha virt. eigenvalues -- 1.19583 1.22218 1.23598 1.24731 1.25198 Alpha virt. eigenvalues -- 1.32826 1.34988 1.36554 1.37670 1.42652 Alpha virt. eigenvalues -- 1.48294 1.52839 1.53272 1.59545 1.61997 Alpha virt. eigenvalues -- 1.68337 1.69588 1.70756 1.76076 1.79843 Alpha virt. eigenvalues -- 1.81039 1.84405 1.86614 1.86999 1.91556 Alpha virt. eigenvalues -- 1.91655 1.94440 1.96613 2.01165 2.04889 Alpha virt. eigenvalues -- 2.06621 2.09839 2.10501 2.14418 2.17776 Alpha virt. eigenvalues -- 2.19147 2.20368 2.22179 2.22298 2.24637 Alpha virt. eigenvalues -- 2.29936 2.31501 2.31797 2.35510 2.37556 Alpha virt. eigenvalues -- 2.39335 2.44319 2.45949 2.47345 2.58723 Alpha virt. eigenvalues -- 2.62246 2.62669 2.68689 2.68791 2.71485 Alpha virt. eigenvalues -- 2.75296 2.82355 2.85663 2.90414 2.97938 Alpha virt. eigenvalues -- 2.98168 3.03996 3.13039 3.20991 3.25044 Alpha virt. eigenvalues -- 3.27682 3.29512 3.32799 3.36450 3.37427 Alpha virt. eigenvalues -- 3.43875 3.46419 3.48230 3.49644 3.54077 Alpha virt. eigenvalues -- 3.56301 3.56926 3.57414 3.60079 3.61858 Alpha virt. eigenvalues -- 3.63893 3.65602 3.75769 3.94349 3.98188 Alpha virt. eigenvalues -- 4.16345 4.19643 4.21568 4.29425 4.36925 Alpha virt. eigenvalues -- 4.45490 4.52450 5.01285 5.38218 5.80167 Alpha virt. eigenvalues -- 6.20805 6.22972 6.27530 6.31116 6.36257 Alpha virt. eigenvalues -- 6.80249 6.87188 6.98423 7.01424 7.15074 Alpha virt. eigenvalues -- 7.32228 7.57080 7.60047 7.73475 23.84741 Alpha virt. eigenvalues -- 23.87414 23.97668 23.99848 48.02032 49.94129 Alpha virt. eigenvalues -- 289.77996 289.80938 289.981291020.83318 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.347004 -0.016829 0.125551 -0.102089 0.010453 -0.001706 2 C -0.016829 5.449630 -0.152309 0.135543 -0.003792 0.003848 3 C 0.125551 -0.152309 5.627316 0.000433 -0.018038 -0.020852 4 C -0.102089 0.135543 0.000433 5.123188 0.143857 0.027994 5 O 0.010453 -0.003792 -0.018038 0.143857 8.147277 0.228520 6 H -0.001706 0.003848 -0.020852 0.027994 0.228520 0.515220 7 H 0.000112 -0.008139 -0.061462 0.446528 -0.044149 -0.007190 8 H 0.000112 -0.008139 -0.061462 0.446528 -0.044149 -0.007190 9 H -0.005650 -0.044099 0.435181 -0.044798 0.004500 -0.000714 10 H -0.005650 -0.044099 0.435181 -0.044798 0.004500 -0.000714 11 H -0.045153 0.450644 -0.062930 -0.003108 -0.000141 -0.000033 12 H -0.045153 0.450644 -0.062930 -0.003108 -0.000141 -0.000033 13 Br 0.239015 -0.022168 -0.011267 0.003923 0.000170 -0.000044 14 H 0.424724 -0.041025 -0.013345 0.000247 -0.000029 0.000001 15 H 0.424724 -0.041025 -0.013345 0.000247 -0.000029 0.000001 7 8 9 10 11 12 1 C 0.000112 0.000112 -0.005650 -0.005650 -0.045153 -0.045153 2 C -0.008139 -0.008139 -0.044099 -0.044099 0.450644 0.450644 3 C -0.061462 -0.061462 0.435181 0.435181 -0.062930 -0.062930 4 C 0.446528 0.446528 -0.044798 -0.044798 -0.003108 -0.003108 5 O -0.044149 -0.044149 0.004500 0.004500 -0.000141 -0.000141 6 H -0.007190 -0.007190 -0.000714 -0.000714 -0.000033 -0.000033 7 H 0.630615 -0.063297 0.008693 -0.009781 0.004056 -0.000427 8 H -0.063297 0.630615 -0.009781 0.008693 -0.000427 0.004056 9 H 0.008693 -0.009781 0.579241 -0.041829 0.007752 -0.007912 10 H -0.009781 0.008693 -0.041829 0.579241 -0.007912 0.007752 11 H 0.004056 -0.000427 0.007752 -0.007912 0.579174 -0.042512 12 H -0.000427 0.004056 -0.007912 0.007752 -0.042512 0.579174 13 Br 0.000186 0.000186 0.000725 0.000725 0.001008 0.001008 14 H -0.000041 0.000105 0.003698 -0.000420 0.007839 -0.008643 15 H 0.000105 -0.000041 -0.000420 0.003698 -0.008643 0.007839 13 14 15 1 C 0.239015 0.424724 0.424724 2 C -0.022168 -0.041025 -0.041025 3 C -0.011267 -0.013345 -0.013345 4 C 0.003923 0.000247 0.000247 5 O 0.000170 -0.000029 -0.000029 6 H -0.000044 0.000001 0.000001 7 H 0.000186 -0.000041 0.000105 8 H 0.000186 0.000105 -0.000041 9 H 0.000725 0.003698 -0.000420 10 H 0.000725 -0.000420 0.003698 11 H 0.001008 0.007839 -0.008643 12 H 0.001008 -0.008643 0.007839 13 Br 34.949195 -0.039301 -0.039301 14 H -0.039301 0.556066 -0.042100 15 H -0.039301 -0.042100 0.556066 Mulliken charges: 1 1 C -0.349464 2 C -0.108684 3 C -0.145719 4 C -0.130586 5 O -0.428810 6 H 0.262893 7 H 0.104192 8 H 0.104192 9 H 0.115411 10 H 0.115411 11 H 0.120386 12 H 0.120386 13 Br -0.084059 14 H 0.152225 15 H 0.152225 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045014 2 C 0.132089 3 C 0.085103 4 C 0.077798 5 O -0.165917 13 Br -0.084059 Electronic spatial extent (au): = 1907.0213 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0597 Y= 2.2816 Z= 0.0000 Tot= 2.2824 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7192 YY= -47.4910 ZZ= -51.0755 XY= -6.7068 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9573 YY= 4.2709 ZZ= 0.6864 XY= -6.7068 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.8270 YYY= 18.7786 ZZZ= 0.0000 XYY= -17.6531 XXY= -36.2653 XXZ= 0.0000 XZZ= -7.0195 YZZ= -15.6661 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -446.4372 YYYY= -1295.3474 ZZZZ= -86.1315 XXXY= -364.2297 XXXZ= 0.0000 YYYX= -298.3867 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -396.0802 XXZZ= -84.3784 YYZZ= -302.3494 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -114.3946 N-N= 3.835134125382D+02 E-N=-7.464071407328D+03 KE= 2.803471744458D+03 Symmetry A' KE= 2.414364438449D+03 Symmetry A" KE= 3.891073060090D+02 B after Tr= -0.002965 0.000000 0.065734 Rot= 0.999991 -0.000000 -0.004356 -0.000000 Ang= -0.50 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 O,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,4,B6,3,A5,2,D4,0 H,4,B7,3,A6,2,D5,0 H,3,B8,2,A7,1,D6,0 H,3,B9,2,A8,1,D7,0 H,2,B10,1,A9,3,D8,0 H,2,B11,1,A10,3,D9,0 Br,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.51596596 B2=1.53418993 B3=1.51980269 B4=1.42755624 B5=0.96261568 B6=1.09766616 B7=1.09766616 B8=1.09438148 B9=1.09438148 B10=1.09352658 B11=1.09352658 B12=1.98715113 B13=1.08699519 B14=1.08699519 A1=111.10669794 A2=112.2363961 A3=107.90313475 A4=109.0556407 A5=110.00186952 A6=110.00186952 A7=110.32531518 A8=110.32531518 A9=109.35292432 A10=109.35292432 A11=111.90166316 A12=112.55357733 A13=112.55357733 D1=180. D2=180. D3=180. D4=-59.34293716 D5=59.34293716 D6=-58.87514235 D7=58.87514235 D8=121.69397022 D9=-121.69397022 D10=180. D11=62.21969157 D12=-62.21969157 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C4H9Br1O1\ESSELMAN\10-S ep-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C4H9OBr\\0,1\C,0.024542009 1,0.000000008,0.0273207954\C,0.0164143134,0.0000000127,1.5432649635\C, 1.4446950669,-0.0000000008,2.1034013909\C,1.4665118899,0.0000000036,3. 6230474832\O,2.8311020453,-0.0000000097,4.0423451247\H,2.8642773694,-0 .0000000071,5.0043889634\H,0.9460177524,0.8872946454,4.0060162476\H,0. 9460177335,-0.8872946248,4.006016253\H,1.9922622115,-0.8785058437,1.74 83400895\H,1.9922622302,0.8785058282,1.7483400842\H,-0.5275769813,0.87 78704906,1.9027330224\H,-0.527577,-0.8778704515,1.9027330278\Br,-1.815 1867716,0.0000000252,-0.7237901291\H,0.4946536784,-0.8881591316,-0.387 078647\H,0.4946536973,0.888159135,-0.3870786524\\Version=ES64L-G16RevC .01\State=1-A'\HF=-2807.2891109\RMSD=2.510e-09\RMSF=2.216e-05\Dipole=0 .3075965,0.,0.8436208\Quadrupole=-5.9980073,0.5103121,5.4876952,0.,-1. 9108985,0.\PG=CS [SG(C4H1Br1O1),X(H8)]\\@ The archive entry for this job was punched. JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH. Job cpu time: 0 days 0 hours 14 minutes 55.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 58.7 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 10 16:02:48 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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: "/scratch/webmo-1704971/273833/Gau-407541.chk" ------- C4H9OBr ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0245420091,0.000000008,0.0273207954 C,0,0.0164143134,0.0000000127,1.5432649635 C,0,1.4446950669,-0.0000000008,2.1034013909 C,0,1.4665118899,0.0000000036,3.6230474832 O,0,2.8311020453,-0.0000000097,4.0423451247 H,0,2.8642773694,-0.0000000071,5.0043889634 H,0,0.9460177524,0.8872946454,4.0060162476 H,0,0.9460177335,-0.8872946248,4.006016253 H,0,1.9922622115,-0.8785058437,1.7483400895 H,0,1.9922622302,0.8785058282,1.7483400842 H,0,-0.5275769813,0.8778704906,1.9027330224 H,0,-0.527577,-0.8778704515,1.9027330278 Br,0,-1.8151867716,0.0000000252,-0.7237901291 H,0,0.4946536784,-0.8881591316,-0.387078647 H,0,0.4946536973,0.888159135,-0.3870786524 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.516 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.9872 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.087 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5342 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.0935 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.0935 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5198 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0944 calculate D2E/DX2 analytically ! ! R10 R(3,10) 1.0944 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4276 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0977 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0977 calculate D2E/DX2 analytically ! ! R14 R(5,6) 0.9626 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 111.9017 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 112.5536 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 112.5536 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 104.8507 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 104.8507 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 109.5866 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.1067 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 109.3529 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 109.3529 calculate D2E/DX2 analytically ! ! A10 A(3,2,11) 110.0662 calculate D2E/DX2 analytically ! ! A11 A(3,2,12) 110.0662 calculate D2E/DX2 analytically ! ! A12 A(11,2,12) 106.7944 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.2364 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 110.3253 calculate D2E/DX2 analytically ! ! A15 A(2,3,10) 110.3253 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 108.4951 calculate D2E/DX2 analytically ! ! A17 A(4,3,10) 108.4951 calculate D2E/DX2 analytically ! ! A18 A(9,3,10) 106.7855 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 107.9031 calculate D2E/DX2 analytically ! ! A20 A(3,4,7) 110.0019 calculate D2E/DX2 analytically ! ! A21 A(3,4,8) 110.0019 calculate D2E/DX2 analytically ! ! A22 A(5,4,7) 110.5357 calculate D2E/DX2 analytically ! ! A23 A(5,4,8) 110.5357 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 107.8694 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 109.0556 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,11) -58.306 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,12) 58.306 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,3) 62.2197 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,11) -176.0863 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,12) -59.4743 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) -62.2197 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,11) 59.4743 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,12) 176.0863 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,9) -58.8751 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 58.8751 calculate D2E/DX2 analytically ! ! D13 D(11,2,3,4) 58.7233 calculate D2E/DX2 analytically ! ! D14 D(11,2,3,9) 179.8481 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,10) -62.4016 calculate D2E/DX2 analytically ! ! D16 D(12,2,3,4) -58.7233 calculate D2E/DX2 analytically ! ! D17 D(12,2,3,9) 62.4016 calculate D2E/DX2 analytically ! ! D18 D(12,2,3,10) -179.8481 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,7) -59.3429 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,8) 59.3429 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,5) 57.8288 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,7) 178.4859 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,8) -62.8282 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -57.8288 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,7) 62.8282 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,8) -178.4859 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D29 D(7,4,5,6) 59.6778 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,6) -59.6778 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 6 0 0.024542 0.000000 0.027321 2 6 0 0.016414 0.000000 1.543265 3 6 0 1.444695 -0.000000 2.103401 4 6 0 1.466512 0.000000 3.623047 5 8 0 2.831102 -0.000000 4.042345 6 1 0 2.864277 -0.000000 5.004389 7 1 0 0.946018 0.887295 4.006016 8 1 0 0.946018 -0.887295 4.006016 9 1 0 1.992262 -0.878506 1.748340 10 1 0 1.992262 0.878506 1.748340 11 1 0 -0.527577 0.877870 1.902733 12 1 0 -0.527577 -0.877870 1.902733 13 35 0 -1.815187 0.000000 -0.723790 14 1 0 0.494654 -0.888159 -0.387079 15 1 0 0.494654 0.888159 -0.387079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515966 0.000000 3 C 2.515342 1.534190 0.000000 4 C 3.874084 2.535405 1.519803 0.000000 5 O 4.898694 3.764023 2.383616 1.427556 0.000000 6 H 5.730210 4.482154 3.229697 1.965160 0.962616 7 H 4.179285 2.777877 2.157757 1.097666 2.083784 8 H 4.179285 2.777877 2.157757 1.097666 2.083784 9 H 2.757826 2.172050 1.094381 2.136051 2.595743 10 H 2.757826 2.172050 1.094381 2.136051 2.595743 11 H 2.143050 1.093527 2.168129 2.776064 4.077906 12 H 2.143050 1.093527 2.168129 2.776064 4.077906 13 Br 1.987151 2.914498 4.315071 5.446517 6.656128 14 H 1.086995 2.178019 2.809608 4.220716 5.086021 15 H 1.086995 2.178019 2.809608 4.220716 5.086021 6 7 8 9 10 6 H 0.000000 7 H 2.337469 0.000000 8 H 2.337469 1.774589 0.000000 9 H 3.483394 3.051193 2.488334 0.000000 10 H 3.483394 2.488334 3.051193 1.757012 0.000000 11 H 4.679274 2.568145 3.116262 3.075432 2.524565 12 H 4.679274 3.116262 2.568145 2.524565 3.075432 13 Br 7.396582 5.548208 5.548208 4.623837 4.623837 14 H 5.955826 4.759753 4.416222 2.608244 3.150230 15 H 5.955826 4.416222 4.759753 3.150230 2.608244 11 12 13 14 15 11 H 0.000000 12 H 1.755741 0.000000 13 Br 3.054050 3.054050 0.000000 14 H 3.067092 2.507648 2.497512 0.000000 15 H 2.507648 3.067092 2.497512 1.776318 0.000000 Stoichiometry C4H9BrO Framework group CS[SG(C4HBrO),X(H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.489580 -0.783103 -0.000000 2 6 0 -0.000000 0.651632 0.000000 3 6 0 1.176151 1.636725 0.000000 4 6 0 0.713785 3.084488 0.000000 5 8 0 1.874317 3.915802 0.000000 6 1 0 1.599966 4.838494 0.000000 7 1 0 0.098552 3.282144 -0.887295 8 1 0 0.098552 3.282144 0.887295 9 1 0 1.808181 1.474135 0.878506 10 1 0 1.808181 1.474135 -0.878506 11 1 0 -0.630041 0.819537 -0.877870 12 1 0 -0.630041 0.819537 0.877870 13 35 0 -1.015973 -2.080053 -0.000000 14 1 0 1.067035 -1.026574 0.888159 15 1 0 1.067035 -1.026574 -0.888159 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5748315 0.5343155 0.5233181 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 175 symmetry adapted cartesian basis functions of A' symmetry. There are 81 symmetry adapted cartesian basis functions of A" symmetry. There are 161 symmetry adapted basis functions of A' symmetry. There are 81 symmetry adapted basis functions of A" symmetry. 242 basis functions, 382 primitive gaussians, 256 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 383.5134125382 Hartrees. NAtoms= 15 NActive= 15 NUniq= 11 SFac= 1.86D+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= 242 RedAO= T EigKep= 1.43D-05 NBF= 161 81 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 161 81 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273833/Gau-407541.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (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") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") 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") (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') (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') (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") (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') (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") (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') (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') (A") (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2807.28911093 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0014 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 242 NBasis= 242 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 242 NOA= 38 NOB= 38 NVA= 204 NVB= 204 **** Warning!!: The largest alpha MO coefficient is 0.55205108D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 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=651260019. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. 36 vectors produced by pass 0 Test12= 2.15D-14 2.78D-09 XBig12= 5.77D+01 2.58D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.15D-14 2.78D-09 XBig12= 7.93D+00 7.63D-01. 36 vectors produced by pass 2 Test12= 2.15D-14 2.78D-09 XBig12= 1.94D-01 7.36D-02. 36 vectors produced by pass 3 Test12= 2.15D-14 2.78D-09 XBig12= 2.37D-03 6.97D-03. 36 vectors produced by pass 4 Test12= 2.15D-14 2.78D-09 XBig12= 7.94D-06 3.24D-04. 31 vectors produced by pass 5 Test12= 2.15D-14 2.78D-09 XBig12= 1.19D-08 1.22D-05. 11 vectors produced by pass 6 Test12= 2.15D-14 2.78D-09 XBig12= 1.48D-11 4.41D-07. 3 vectors produced by pass 7 Test12= 2.15D-14 2.78D-09 XBig12= 2.80D-14 2.36D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 225 with 36 vectors. Isotropic polarizability for W= 0.000000 77.27 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 (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') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") 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") (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') (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') (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") (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') (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") (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') (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') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.80422 -62.45863 -56.27838 -56.27454 -56.27451 Alpha occ. eigenvalues -- -19.13328 -10.23134 -10.22777 -10.18851 -10.18055 Alpha occ. eigenvalues -- -8.67726 -6.50816 -6.49583 -6.49573 -2.61841 Alpha occ. eigenvalues -- -2.61493 -2.61483 -2.60504 -2.60503 -1.03266 Alpha occ. eigenvalues -- -0.83440 -0.78365 -0.71491 -0.63229 -0.60342 Alpha occ. eigenvalues -- -0.52677 -0.50648 -0.46663 -0.44382 -0.41908 Alpha occ. eigenvalues -- -0.40011 -0.38840 -0.35510 -0.35330 -0.34307 Alpha occ. eigenvalues -- -0.28968 -0.28027 -0.27945 Alpha virt. eigenvalues -- -0.02298 -0.00647 0.00492 0.01958 0.02334 Alpha virt. eigenvalues -- 0.03252 0.04957 0.05270 0.05611 0.06647 Alpha virt. eigenvalues -- 0.07043 0.08274 0.09029 0.09179 0.10147 Alpha virt. eigenvalues -- 0.10899 0.13084 0.14260 0.14989 0.15736 Alpha virt. eigenvalues -- 0.16028 0.16902 0.17318 0.17899 0.18010 Alpha virt. eigenvalues -- 0.20227 0.21427 0.21871 0.23098 0.23975 Alpha virt. eigenvalues -- 0.24497 0.24998 0.26501 0.27144 0.27661 Alpha virt. eigenvalues -- 0.30239 0.33241 0.33331 0.34897 0.35229 Alpha virt. eigenvalues -- 0.37321 0.38673 0.39609 0.39673 0.40746 Alpha virt. eigenvalues -- 0.41087 0.43115 0.45801 0.47442 0.49765 Alpha virt. eigenvalues -- 0.51216 0.51682 0.53049 0.54391 0.56982 Alpha virt. eigenvalues -- 0.57372 0.58352 0.60610 0.61293 0.61733 Alpha virt. eigenvalues -- 0.63919 0.67162 0.67290 0.68291 0.69381 Alpha virt. eigenvalues -- 0.71709 0.72956 0.74850 0.77983 0.78472 Alpha virt. eigenvalues -- 0.85851 0.87188 0.87437 0.89352 0.91477 Alpha virt. eigenvalues -- 0.96386 0.96577 1.00794 1.01156 1.04071 Alpha virt. eigenvalues -- 1.04798 1.06726 1.06874 1.14870 1.16206 Alpha virt. eigenvalues -- 1.19583 1.22218 1.23598 1.24731 1.25198 Alpha virt. eigenvalues -- 1.32826 1.34988 1.36554 1.37670 1.42652 Alpha virt. eigenvalues -- 1.48294 1.52839 1.53272 1.59545 1.61997 Alpha virt. eigenvalues -- 1.68337 1.69588 1.70756 1.76076 1.79843 Alpha virt. eigenvalues -- 1.81039 1.84405 1.86614 1.86999 1.91556 Alpha virt. eigenvalues -- 1.91655 1.94440 1.96613 2.01165 2.04889 Alpha virt. eigenvalues -- 2.06621 2.09839 2.10501 2.14418 2.17776 Alpha virt. eigenvalues -- 2.19147 2.20368 2.22179 2.22298 2.24637 Alpha virt. eigenvalues -- 2.29936 2.31501 2.31797 2.35510 2.37556 Alpha virt. eigenvalues -- 2.39335 2.44319 2.45949 2.47345 2.58723 Alpha virt. eigenvalues -- 2.62246 2.62669 2.68689 2.68791 2.71485 Alpha virt. eigenvalues -- 2.75296 2.82355 2.85663 2.90414 2.97938 Alpha virt. eigenvalues -- 2.98168 3.03996 3.13039 3.20991 3.25044 Alpha virt. eigenvalues -- 3.27682 3.29512 3.32799 3.36450 3.37427 Alpha virt. eigenvalues -- 3.43875 3.46419 3.48230 3.49644 3.54077 Alpha virt. eigenvalues -- 3.56301 3.56926 3.57414 3.60079 3.61858 Alpha virt. eigenvalues -- 3.63893 3.65602 3.75769 3.94349 3.98188 Alpha virt. eigenvalues -- 4.16345 4.19643 4.21568 4.29425 4.36925 Alpha virt. eigenvalues -- 4.45490 4.52450 5.01285 5.38218 5.80167 Alpha virt. eigenvalues -- 6.20805 6.22972 6.27530 6.31116 6.36257 Alpha virt. eigenvalues -- 6.80249 6.87188 6.98423 7.01424 7.15075 Alpha virt. eigenvalues -- 7.32228 7.57080 7.60047 7.73475 23.84741 Alpha virt. eigenvalues -- 23.87414 23.97668 23.99848 48.02032 49.94129 Alpha virt. eigenvalues -- 289.77996 289.80938 289.981291020.83318 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.347003 -0.016829 0.125551 -0.102089 0.010453 -0.001706 2 C -0.016829 5.449631 -0.152309 0.135543 -0.003792 0.003848 3 C 0.125551 -0.152309 5.627316 0.000433 -0.018038 -0.020852 4 C -0.102089 0.135543 0.000433 5.123188 0.143857 0.027994 5 O 0.010453 -0.003792 -0.018038 0.143857 8.147277 0.228520 6 H -0.001706 0.003848 -0.020852 0.027994 0.228520 0.515220 7 H 0.000112 -0.008139 -0.061462 0.446527 -0.044149 -0.007190 8 H 0.000112 -0.008139 -0.061462 0.446527 -0.044149 -0.007190 9 H -0.005650 -0.044099 0.435181 -0.044798 0.004500 -0.000714 10 H -0.005650 -0.044099 0.435181 -0.044798 0.004500 -0.000714 11 H -0.045153 0.450643 -0.062930 -0.003108 -0.000141 -0.000033 12 H -0.045153 0.450643 -0.062930 -0.003108 -0.000141 -0.000033 13 Br 0.239015 -0.022168 -0.011267 0.003923 0.000170 -0.000044 14 H 0.424724 -0.041025 -0.013345 0.000247 -0.000029 0.000001 15 H 0.424724 -0.041025 -0.013345 0.000247 -0.000029 0.000001 7 8 9 10 11 12 1 C 0.000112 0.000112 -0.005650 -0.005650 -0.045153 -0.045153 2 C -0.008139 -0.008139 -0.044099 -0.044099 0.450643 0.450643 3 C -0.061462 -0.061462 0.435181 0.435181 -0.062930 -0.062930 4 C 0.446527 0.446527 -0.044798 -0.044798 -0.003108 -0.003108 5 O -0.044149 -0.044149 0.004500 0.004500 -0.000141 -0.000141 6 H -0.007190 -0.007190 -0.000714 -0.000714 -0.000033 -0.000033 7 H 0.630615 -0.063297 0.008693 -0.009781 0.004056 -0.000427 8 H -0.063297 0.630615 -0.009781 0.008693 -0.000427 0.004056 9 H 0.008693 -0.009781 0.579241 -0.041829 0.007752 -0.007912 10 H -0.009781 0.008693 -0.041829 0.579241 -0.007912 0.007752 11 H 0.004056 -0.000427 0.007752 -0.007912 0.579174 -0.042512 12 H -0.000427 0.004056 -0.007912 0.007752 -0.042512 0.579174 13 Br 0.000186 0.000186 0.000725 0.000725 0.001008 0.001008 14 H -0.000041 0.000105 0.003698 -0.000420 0.007839 -0.008643 15 H 0.000105 -0.000041 -0.000420 0.003698 -0.008643 0.007839 13 14 15 1 C 0.239015 0.424724 0.424724 2 C -0.022168 -0.041025 -0.041025 3 C -0.011267 -0.013345 -0.013345 4 C 0.003923 0.000247 0.000247 5 O 0.000170 -0.000029 -0.000029 6 H -0.000044 0.000001 0.000001 7 H 0.000186 -0.000041 0.000105 8 H 0.000186 0.000105 -0.000041 9 H 0.000725 0.003698 -0.000420 10 H 0.000725 -0.000420 0.003698 11 H 0.001008 0.007839 -0.008643 12 H 0.001008 -0.008643 0.007839 13 Br 34.949195 -0.039301 -0.039301 14 H -0.039301 0.556066 -0.042100 15 H -0.039301 -0.042100 0.556066 Mulliken charges: 1 1 C -0.349463 2 C -0.108684 3 C -0.145720 4 C -0.130586 5 O -0.428810 6 H 0.262893 7 H 0.104192 8 H 0.104192 9 H 0.115411 10 H 0.115411 11 H 0.120386 12 H 0.120386 13 Br -0.084059 14 H 0.152225 15 H 0.152225 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045014 2 C 0.132089 3 C 0.085103 4 C 0.077798 5 O -0.165917 13 Br -0.084059 APT charges: 1 1 C 0.372794 2 C 0.030690 3 C 0.055561 4 C 0.543639 5 O -0.656085 6 H 0.243755 7 H -0.072422 8 H -0.072422 9 H -0.022700 10 H -0.022700 11 H -0.014906 12 H -0.014906 13 Br -0.311496 14 H -0.029402 15 H -0.029402 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.313991 2 C 0.000878 3 C 0.010161 4 C 0.398796 5 O -0.412330 13 Br -0.311496 Electronic spatial extent (au): = 1907.0213 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0597 Y= 2.2816 Z= 0.0000 Tot= 2.2824 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7192 YY= -47.4910 ZZ= -51.0755 XY= -6.7068 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9573 YY= 4.2709 ZZ= 0.6864 XY= -6.7068 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.8270 YYY= 18.7787 ZZZ= 0.0000 XYY= -17.6531 XXY= -36.2653 XXZ= -0.0000 XZZ= -7.0195 YZZ= -15.6661 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -446.4372 YYYY= -1295.3475 ZZZZ= -86.1315 XXXY= -364.2297 XXXZ= 0.0000 YYYX= -298.3867 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -396.0802 XXZZ= -84.3784 YYZZ= -302.3494 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -114.3946 N-N= 3.835134125382D+02 E-N=-7.464071401707D+03 KE= 2.803471741686D+03 Symmetry A' KE= 2.414364436603D+03 Symmetry A" KE= 3.891073050829D+02 Exact polarizability: 75.212 14.483 94.435 0.000 0.000 62.162 Approx polarizability: 111.648 14.280 113.664 -0.000 0.000 94.684 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 --- -0.0108 0.0121 0.0146 2.8936 4.2266 10.3932 Low frequencies --- 63.0139 98.1034 106.9959 Diagonal vibrational polarizability: 5.0311481 14.1527798 112.9140092 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A' Frequencies -- 63.0084 98.1033 106.9956 Red. masses -- 4.4763 1.8693 4.7379 Frc consts -- 0.0105 0.0106 0.0320 IR Inten -- 5.1199 6.3049 3.2514 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.20 -0.00 0.00 -0.14 -0.16 0.16 -0.00 2 6 0.00 -0.00 -0.27 -0.00 0.00 0.15 -0.25 0.14 -0.00 3 6 0.00 -0.00 -0.15 0.00 0.00 0.13 -0.19 0.07 -0.00 4 6 -0.00 -0.00 -0.12 0.00 0.00 -0.14 0.05 0.15 -0.00 5 8 -0.00 0.00 0.31 0.00 0.00 0.02 0.23 -0.10 0.00 6 1 -0.00 -0.00 0.28 -0.00 0.00 -0.19 0.43 -0.04 -0.00 7 1 0.24 0.11 -0.26 0.20 -0.11 -0.30 0.09 0.27 -0.00 8 1 -0.24 -0.11 -0.26 -0.20 0.11 -0.30 0.09 0.27 0.00 9 1 -0.09 -0.03 -0.09 -0.10 0.13 0.23 -0.20 0.00 -0.00 10 1 0.09 0.03 -0.09 0.10 -0.13 0.23 -0.20 0.00 0.00 11 1 0.07 -0.01 -0.33 -0.12 0.12 0.25 -0.24 0.13 -0.00 12 1 -0.07 0.01 -0.33 0.12 -0.12 0.25 -0.24 0.13 0.00 13 35 -0.00 0.00 0.07 0.00 -0.00 -0.00 0.04 -0.08 0.00 14 1 0.08 0.08 -0.24 0.19 -0.12 -0.29 -0.13 0.23 -0.00 15 1 -0.08 -0.08 -0.24 -0.19 0.12 -0.29 -0.13 0.23 0.00 4 5 6 A" A' A" Frequencies -- 146.1243 216.2823 233.2511 Red. masses -- 2.4677 8.8258 1.0751 Frc consts -- 0.0310 0.2432 0.0345 IR Inten -- 1.6565 0.0048 117.2666 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.14 -0.07 0.04 0.00 -0.00 0.00 0.01 2 6 -0.00 0.00 -0.17 0.16 0.16 -0.00 -0.00 0.00 0.02 3 6 -0.00 0.00 0.21 0.25 0.15 -0.00 -0.00 -0.00 0.01 4 6 0.00 0.00 0.12 0.18 0.17 0.00 0.00 -0.00 -0.05 5 8 0.00 -0.00 -0.12 0.02 0.41 0.00 0.00 -0.00 -0.05 6 1 0.00 -0.00 0.00 -0.20 0.34 0.00 0.00 -0.00 0.99 7 1 -0.11 -0.10 0.18 0.15 0.09 0.00 0.01 -0.01 -0.06 8 1 0.11 0.10 0.18 0.15 0.09 -0.00 -0.01 0.01 -0.06 9 1 -0.24 -0.05 0.37 0.24 0.14 0.00 -0.02 0.03 0.03 10 1 0.24 0.05 0.37 0.24 0.14 -0.00 0.02 -0.03 0.03 11 1 0.23 0.06 -0.32 0.18 0.25 0.00 -0.01 0.00 0.03 12 1 -0.23 -0.06 -0.32 0.18 0.25 -0.00 0.01 -0.00 0.03 13 35 0.00 0.00 0.02 -0.09 -0.18 0.00 0.00 0.00 -0.00 14 1 0.04 0.04 -0.16 -0.11 -0.04 -0.00 0.00 -0.01 0.00 15 1 -0.04 -0.04 -0.16 -0.11 -0.04 0.00 -0.00 0.01 0.00 7 8 9 A' A' A' Frequencies -- 333.4623 464.9194 638.3407 Red. masses -- 3.4125 4.4616 4.6965 Frc consts -- 0.2236 0.5682 1.1275 IR Inten -- 2.4899 30.8374 20.8916 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.15 -0.00 -0.02 -0.17 0.00 0.44 0.29 -0.00 2 6 0.11 -0.14 0.00 -0.20 -0.20 0.00 -0.09 0.04 -0.00 3 6 -0.13 0.17 0.00 -0.14 -0.15 0.00 -0.08 -0.06 -0.00 4 6 -0.11 0.22 -0.00 0.18 0.03 0.00 0.07 -0.08 -0.00 5 8 0.09 -0.03 -0.00 0.07 0.29 -0.00 -0.01 0.02 0.00 6 1 0.32 0.04 0.00 -0.24 0.20 -0.00 -0.15 -0.02 0.00 7 1 -0.06 0.33 -0.01 0.17 0.05 0.01 0.06 -0.10 0.00 8 1 -0.06 0.33 0.01 0.17 0.05 -0.01 0.06 -0.10 -0.00 9 1 -0.09 0.28 -0.01 -0.17 -0.32 -0.01 -0.11 -0.20 0.00 10 1 -0.09 0.28 0.01 -0.17 -0.32 0.01 -0.11 -0.20 -0.00 11 1 0.06 -0.27 0.01 -0.22 -0.30 -0.00 -0.10 -0.11 -0.02 12 1 0.06 -0.27 -0.01 -0.22 -0.30 0.00 -0.10 -0.11 0.02 13 35 -0.03 -0.01 0.00 0.02 0.03 -0.00 -0.05 -0.03 0.00 14 1 0.16 -0.21 0.01 0.01 -0.11 -0.00 0.38 0.32 0.04 15 1 0.16 -0.21 -0.01 0.01 -0.11 0.00 0.38 0.32 -0.04 10 11 12 A" A" A" Frequencies -- 748.1328 790.8903 913.8106 Red. masses -- 1.0719 1.1468 1.2310 Frc consts -- 0.3535 0.4226 0.6057 IR Inten -- 2.9337 0.4408 0.0217 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 -0.00 -0.09 2 6 -0.00 -0.00 0.05 -0.00 -0.00 -0.02 0.00 0.00 0.07 3 6 -0.00 -0.00 0.03 -0.00 -0.00 0.07 -0.00 0.00 0.01 4 6 0.00 -0.00 0.00 0.00 -0.00 0.04 0.00 -0.00 -0.08 5 8 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.02 6 1 -0.00 0.00 0.01 -0.00 -0.00 0.02 -0.00 -0.00 -0.01 7 1 0.07 -0.08 -0.06 0.20 -0.24 -0.16 -0.24 0.24 0.15 8 1 -0.07 0.08 -0.06 -0.20 0.24 -0.16 0.24 -0.24 0.15 9 1 0.29 -0.01 -0.18 0.34 -0.17 -0.21 0.10 0.33 -0.00 10 1 -0.29 0.01 -0.18 -0.34 0.17 -0.21 -0.10 -0.33 -0.00 11 1 0.39 -0.12 -0.26 -0.02 0.21 0.04 0.28 0.15 -0.10 12 1 -0.39 0.12 -0.26 0.02 -0.21 0.04 -0.28 -0.15 -0.10 13 35 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 0.27 -0.17 -0.17 -0.31 0.12 0.16 -0.33 -0.04 0.11 15 1 -0.27 0.17 -0.17 0.31 -0.12 0.16 0.33 0.04 0.11 13 14 15 A' A' A' Frequencies -- 998.1137 1021.1821 1047.6669 Red. masses -- 3.4763 4.5490 2.8276 Frc consts -- 2.0405 2.7949 1.8286 IR Inten -- 7.4763 47.6320 60.9428 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.18 0.00 -0.05 0.06 0.00 0.06 -0.09 0.00 2 6 -0.04 0.18 -0.00 0.32 0.12 -0.00 0.04 0.16 -0.00 3 6 -0.14 0.23 -0.00 -0.32 -0.14 0.00 -0.03 -0.17 0.00 4 6 0.23 -0.12 0.00 -0.11 -0.15 -0.00 0.09 0.23 -0.00 5 8 -0.06 -0.07 -0.00 0.14 0.10 0.00 -0.15 -0.07 0.00 6 1 -0.57 -0.22 0.00 -0.31 -0.02 -0.00 0.31 0.06 -0.00 7 1 0.20 -0.15 0.01 -0.04 0.02 0.00 0.03 0.21 0.02 8 1 0.20 -0.15 -0.01 -0.04 0.02 -0.00 0.03 0.21 -0.02 9 1 -0.14 0.18 -0.01 -0.31 -0.14 -0.01 -0.10 -0.48 -0.00 10 1 -0.14 0.18 0.01 -0.31 -0.14 0.01 -0.10 -0.48 0.00 11 1 -0.08 0.10 0.01 0.33 0.22 0.01 0.07 0.25 -0.01 12 1 -0.08 0.10 -0.01 0.33 0.22 -0.01 0.07 0.25 0.01 13 35 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 14 1 0.04 -0.27 -0.01 -0.10 -0.10 -0.01 0.05 -0.15 -0.01 15 1 0.04 -0.27 0.01 -0.10 -0.10 0.01 0.05 -0.15 0.01 16 17 18 A" A' A" Frequencies -- 1063.7226 1073.5410 1195.0243 Red. masses -- 1.1372 3.9594 1.4053 Frc consts -- 0.7581 2.6885 1.1825 IR Inten -- 2.0369 21.1028 0.3512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.05 -0.13 0.23 0.00 -0.00 -0.00 -0.02 2 6 -0.00 -0.00 -0.05 0.18 -0.22 -0.00 -0.00 -0.00 0.07 3 6 0.00 0.00 0.06 -0.10 0.03 0.00 0.00 -0.00 -0.10 4 6 -0.00 -0.00 -0.05 0.24 0.11 -0.00 -0.00 0.00 0.14 5 8 0.00 0.00 0.01 -0.14 -0.09 0.00 0.00 -0.00 -0.05 6 1 -0.00 -0.00 -0.00 -0.36 -0.17 -0.00 -0.00 -0.00 -0.00 7 1 -0.14 0.07 0.06 0.22 0.18 0.02 0.46 0.21 -0.13 8 1 0.14 -0.07 0.06 0.22 0.18 -0.02 -0.46 -0.21 -0.13 9 1 0.19 0.14 -0.05 -0.04 0.04 -0.03 -0.15 0.23 0.06 10 1 -0.19 -0.14 -0.05 -0.04 0.04 0.03 0.15 -0.23 0.06 11 1 -0.05 0.28 0.05 0.13 -0.37 0.01 0.19 0.14 -0.04 12 1 0.05 -0.28 0.05 0.13 -0.37 -0.01 -0.19 -0.14 -0.04 13 35 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.33 0.47 -0.02 -0.18 0.16 0.00 0.05 0.25 0.02 15 1 -0.33 -0.47 -0.02 -0.18 0.16 -0.00 -0.05 -0.25 0.02 19 20 21 A' A' A" Frequencies -- 1211.3390 1255.2582 1270.6507 Red. masses -- 1.1374 1.2332 1.2752 Frc consts -- 0.9833 1.1449 1.2130 IR Inten -- 42.1677 2.9090 0.3850 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.00 -0.04 -0.06 0.00 -0.00 -0.00 -0.06 2 6 0.02 0.04 0.00 0.05 -0.02 -0.00 0.00 -0.00 0.12 3 6 -0.00 0.06 -0.00 -0.06 0.04 0.00 -0.00 0.00 -0.08 4 6 0.01 -0.02 0.00 0.05 -0.02 0.00 0.00 0.00 -0.02 5 8 -0.01 0.02 -0.00 -0.04 0.02 -0.00 -0.00 0.00 0.03 6 1 0.44 0.15 0.00 0.55 0.19 0.00 0.00 0.00 0.01 7 1 -0.06 -0.27 -0.00 -0.03 -0.30 -0.00 -0.21 -0.39 0.03 8 1 -0.06 -0.27 0.00 -0.03 -0.30 0.00 0.21 0.39 0.03 9 1 -0.08 -0.20 0.00 -0.06 0.00 -0.01 -0.21 -0.21 0.04 10 1 -0.08 -0.20 -0.00 -0.06 0.00 0.01 0.21 0.21 0.04 11 1 -0.08 -0.29 0.01 0.05 0.06 0.01 0.22 -0.09 -0.06 12 1 -0.08 -0.29 -0.01 0.05 0.06 -0.01 -0.22 0.09 -0.06 13 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 1 -0.22 -0.36 0.02 0.23 0.41 -0.03 0.01 0.37 0.05 15 1 -0.22 -0.36 -0.02 0.23 0.41 0.03 -0.01 -0.37 0.05 22 23 24 A' A" A" Frequencies -- 1319.8247 1322.3718 1326.6938 Red. masses -- 1.3032 1.1237 1.0695 Frc consts -- 1.3375 1.1578 1.1091 IR Inten -- 55.5877 1.2768 0.0483 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 0.00 0.00 0.00 -0.03 0.00 0.00 0.06 2 6 -0.05 -0.06 -0.00 -0.00 -0.00 0.05 -0.00 -0.00 0.00 3 6 -0.06 -0.08 -0.00 -0.00 -0.00 0.06 -0.00 -0.00 -0.04 4 6 0.06 -0.03 0.00 0.00 -0.00 -0.05 0.00 -0.00 -0.02 5 8 -0.04 0.02 0.00 -0.00 0.00 -0.02 -0.00 0.00 0.00 6 1 0.35 0.13 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.06 -0.02 -0.00 0.07 0.48 0.01 -0.03 0.04 0.00 8 1 0.06 -0.02 0.00 -0.07 -0.48 0.01 0.03 -0.04 0.00 9 1 0.09 0.44 -0.01 0.01 -0.45 -0.02 -0.16 -0.30 0.01 10 1 0.09 0.44 0.01 -0.01 0.45 -0.02 0.16 0.30 0.01 11 1 0.10 0.33 -0.02 0.04 -0.18 -0.01 0.15 0.55 0.00 12 1 0.10 0.33 0.02 -0.04 0.18 -0.01 -0.15 -0.55 0.00 13 35 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 14 1 -0.16 -0.24 0.05 -0.01 0.17 0.02 0.04 -0.22 -0.03 15 1 -0.16 -0.24 -0.05 0.01 -0.17 0.02 -0.04 0.22 -0.03 25 26 27 A' A' A' Frequencies -- 1383.8965 1450.4175 1485.5961 Red. masses -- 1.4696 1.4334 1.1044 Frc consts -- 1.6583 1.7766 1.4360 IR Inten -- 1.4983 9.2860 0.9053 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.00 0.01 -0.00 0.00 -0.06 0.06 -0.00 2 6 0.03 0.15 0.00 0.00 0.01 -0.00 -0.00 -0.02 -0.00 3 6 -0.01 -0.13 -0.00 -0.03 -0.07 0.00 0.02 -0.01 0.00 4 6 0.01 -0.02 0.00 0.01 0.17 -0.00 -0.00 0.01 0.00 5 8 -0.02 0.01 -0.00 0.05 -0.02 0.00 0.00 -0.00 0.00 6 1 0.13 0.05 0.00 -0.37 -0.13 -0.00 -0.01 -0.01 0.00 7 1 0.07 0.12 -0.00 -0.20 -0.57 -0.04 0.02 -0.03 -0.03 8 1 0.07 0.12 0.00 -0.20 -0.57 0.04 0.02 -0.03 0.03 9 1 0.12 0.38 -0.00 0.09 0.15 -0.04 -0.10 0.04 0.08 10 1 0.12 0.38 0.00 0.09 0.15 0.04 -0.10 0.04 -0.08 11 1 -0.19 -0.49 0.03 -0.02 -0.01 0.01 -0.05 0.06 0.05 12 1 -0.19 -0.49 -0.03 -0.02 -0.01 -0.01 -0.05 0.06 -0.05 13 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 14 1 0.09 0.07 -0.04 -0.02 0.00 0.02 0.46 -0.29 -0.41 15 1 0.09 0.07 0.04 -0.02 0.00 -0.02 0.46 -0.29 0.41 28 29 30 A' A' A' Frequencies -- 1495.1815 1506.9185 1525.2451 Red. masses -- 1.0785 1.0938 1.0898 Frc consts -- 1.4205 1.4635 1.4937 IR Inten -- 0.4369 4.9610 3.3525 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 2 6 0.05 -0.02 0.00 -0.06 0.02 0.00 -0.02 0.01 -0.00 3 6 -0.05 0.02 -0.00 -0.05 0.02 0.00 -0.03 0.01 0.00 4 6 0.00 -0.01 0.00 0.03 -0.02 -0.00 -0.07 0.02 0.00 5 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 6 1 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 7 1 -0.05 0.04 0.04 -0.24 0.06 0.19 0.49 -0.11 -0.38 8 1 -0.05 0.04 -0.04 -0.24 0.06 -0.19 0.49 -0.11 0.38 9 1 0.38 -0.12 -0.32 0.29 -0.07 -0.24 0.18 -0.07 -0.16 10 1 0.38 -0.12 0.32 0.29 -0.07 0.24 0.18 -0.07 0.16 11 1 -0.35 0.13 0.30 0.35 -0.12 -0.30 0.14 -0.04 -0.12 12 1 -0.35 0.13 -0.30 0.35 -0.12 0.30 0.14 -0.04 0.12 13 35 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 0.03 -0.03 -0.03 0.11 -0.06 -0.10 0.03 -0.01 -0.02 15 1 0.03 -0.03 0.03 0.11 -0.06 0.10 0.03 -0.01 0.02 31 32 33 A' A" A' Frequencies -- 2976.4430 3003.1048 3022.1277 Red. masses -- 1.0543 1.1072 1.0580 Frc consts -- 5.5030 5.8830 5.6932 IR Inten -- 47.9877 31.8176 7.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.01 -0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.06 0.02 -0.00 4 6 -0.06 0.02 -0.00 0.00 -0.00 -0.09 -0.00 0.00 0.00 5 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 1 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 7 1 0.37 -0.12 0.58 0.38 -0.14 0.55 0.02 -0.00 0.03 8 1 0.37 -0.12 -0.58 -0.38 0.14 0.55 0.02 -0.00 -0.03 9 1 -0.03 0.01 -0.04 -0.10 0.02 -0.13 0.35 -0.09 0.51 10 1 -0.03 0.01 0.04 0.10 -0.02 -0.13 0.35 -0.09 -0.51 11 1 -0.02 0.01 -0.03 -0.00 0.00 -0.00 -0.18 0.05 -0.27 12 1 -0.02 0.01 0.03 0.00 -0.00 -0.00 -0.18 0.05 0.27 13 35 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 34 35 36 A' A" A" Frequencies -- 3033.3161 3052.3548 3075.2915 Red. masses -- 1.0586 1.1043 1.1059 Frc consts -- 5.7387 6.0619 6.1622 IR Inten -- 31.1083 3.7386 43.8120 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 2 6 -0.06 0.02 0.00 0.00 -0.00 0.06 -0.00 0.00 -0.07 3 6 -0.03 0.01 -0.00 0.00 -0.00 -0.07 -0.00 -0.00 -0.06 4 6 -0.01 0.00 -0.00 0.00 -0.00 -0.02 0.00 0.00 -0.02 5 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 1 0.03 -0.01 0.05 0.06 -0.02 0.10 0.06 -0.03 0.09 8 1 0.03 -0.01 -0.05 -0.06 0.02 0.10 -0.06 0.03 0.09 9 1 0.18 -0.05 0.26 0.29 -0.08 0.41 0.27 -0.07 0.37 10 1 0.18 -0.05 -0.26 -0.29 0.08 0.41 -0.27 0.07 0.37 11 1 0.34 -0.09 0.51 -0.27 0.08 -0.38 0.30 -0.08 0.41 12 1 0.34 -0.09 -0.51 0.27 -0.08 -0.38 -0.30 0.08 0.41 13 35 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 14 1 -0.03 0.01 -0.05 0.03 -0.01 0.04 -0.05 0.02 -0.08 15 1 -0.03 0.01 0.05 -0.03 0.01 0.04 0.05 -0.02 -0.08 37 38 39 A' A" A' Frequencies -- 3091.2174 3151.8028 3838.5791 Red. masses -- 1.0563 1.1117 1.0666 Frc consts -- 5.9468 6.5065 9.2599 IR Inten -- 13.6759 5.2111 35.4710 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.00 0.00 -0.00 -0.10 -0.00 -0.00 0.00 2 6 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.06 0.00 6 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.27 0.96 -0.00 7 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 8 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 -0.00 0.02 0.02 -0.00 0.02 -0.00 0.00 -0.00 10 1 0.02 -0.00 -0.02 -0.02 0.00 0.02 -0.00 0.00 0.00 11 1 0.03 -0.01 0.05 0.06 -0.02 0.08 -0.00 -0.00 -0.00 12 1 0.03 -0.01 -0.05 -0.06 0.02 0.08 -0.00 -0.00 0.00 13 35 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.35 -0.16 0.59 0.36 -0.17 0.57 0.00 0.00 0.00 15 1 0.35 -0.16 -0.59 -0.36 0.17 0.57 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 35 and mass 78.91834 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 151.98368 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 115.875488 3377.669808 3448.650580 X 0.402290 0.915512 0.000000 Y 0.915512 -0.402290 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.74747 0.02564 0.02512 Rotational constants (GHZ): 15.57483 0.53432 0.52332 Zero-point vibrational energy 334656.5 (Joules/Mol) 79.98483 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 90.66 141.15 153.94 210.24 311.18 (Kelvin) 335.60 479.78 668.92 918.43 1076.40 1137.91 1314.77 1436.06 1469.25 1507.36 1530.46 1544.59 1719.37 1742.85 1806.04 1828.18 1898.93 1902.60 1908.82 1991.12 2086.83 2137.44 2151.23 2168.12 2194.49 4282.44 4320.80 4348.17 4364.27 4391.66 4424.66 4447.57 4534.74 5522.86 Zero-point correction= 0.127464 (Hartree/Particle) Thermal correction to Energy= 0.135540 Thermal correction to Enthalpy= 0.136484 Thermal correction to Gibbs Free Energy= 0.093208 Sum of electronic and zero-point Energies= -2807.161647 Sum of electronic and thermal Energies= -2807.153571 Sum of electronic and thermal Enthalpies= -2807.152627 Sum of electronic and thermal Free Energies= -2807.195903 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.053 26.445 91.082 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.966 Rotational 0.889 2.981 28.692 Vibrational 83.275 20.483 21.424 Vibration 1 0.597 1.972 4.361 Vibration 2 0.604 1.951 3.492 Vibration 3 0.606 1.944 3.323 Vibration 4 0.617 1.907 2.722 Vibration 5 0.645 1.816 1.990 Vibration 6 0.654 1.790 1.854 Vibration 7 0.715 1.609 1.243 Vibration 8 0.822 1.328 0.752 Q Log10(Q) Ln(Q) Total Bot 0.134048D-42 -42.872741 -98.718135 Total V=0 0.570886D+16 15.756549 36.280795 Vib (Bot) 0.437658D-56 -56.358865 -129.771083 Vib (Bot) 1 0.327620D+01 0.515371 1.186685 Vib (Bot) 2 0.209271D+01 0.320710 0.738462 Vib (Bot) 3 0.191541D+01 0.282262 0.649932 Vib (Bot) 4 0.138918D+01 0.142758 0.328712 Vib (Bot) 5 0.915976D+00 -0.038116 -0.087765 Vib (Bot) 6 0.843196D+00 -0.074071 -0.170556 Vib (Bot) 7 0.559124D+00 -0.252492 -0.581384 Vib (Bot) 8 0.364351D+00 -0.438480 -1.009637 Vib (V=0) 0.186391D+03 2.270425 5.227847 Vib (V=0) 1 0.381414D+01 0.581396 1.338715 Vib (V=0) 2 0.265162D+01 0.423511 0.975169 Vib (V=0) 3 0.247960D+01 0.394381 0.908095 Vib (V=0) 4 0.197642D+01 0.295879 0.681287 Vib (V=0) 5 0.154356D+01 0.188523 0.434090 Vib (V=0) 6 0.148030D+01 0.170348 0.392242 Vib (V=0) 7 0.125008D+01 0.096938 0.223207 Vib (V=0) 8 0.111867D+01 0.048702 0.112140 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.736460D+08 7.867149 18.114781 Rotational 0.415886D+06 5.618975 12.938167 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040318 -0.000000000 0.000012896 2 6 -0.000043682 0.000000000 0.000012250 3 6 0.000070809 -0.000000000 0.000028864 4 6 -0.000072351 0.000000000 -0.000021003 5 8 -0.000000168 -0.000000000 -0.000022806 6 1 0.000003660 0.000000000 0.000030036 7 1 0.000027763 -0.000005446 -0.000010256 8 1 0.000027763 0.000005446 -0.000010256 9 1 -0.000013273 0.000009224 0.000009258 10 1 -0.000013273 -0.000009224 0.000009258 11 1 0.000013474 -0.000005610 -0.000013839 12 1 0.000013474 0.000005610 -0.000013839 13 35 -0.000035765 0.000000000 -0.000020011 14 1 -0.000009375 0.000006141 0.000004724 15 1 -0.000009375 -0.000006141 0.000004724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072351 RMS 0.000022160 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040835 RMS 0.000011663 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. ITU= 0 Eigenvalues --- 0.00150 0.00170 0.00276 0.00306 0.03316 Eigenvalues --- 0.03819 0.03856 0.03908 0.04008 0.04905 Eigenvalues --- 0.05454 0.06294 0.06766 0.06972 0.09682 Eigenvalues --- 0.10134 0.11430 0.11862 0.14247 0.14655 Eigenvalues --- 0.14968 0.15840 0.17073 0.17561 0.21282 Eigenvalues --- 0.23824 0.27435 0.29138 0.30041 0.31292 Eigenvalues --- 0.31792 0.32437 0.32719 0.33436 0.33718 Eigenvalues --- 0.34203 0.34837 0.37283 0.53030 Angle between quadratic step and forces= 45.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014055 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.52D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86476 -0.00000 0.00000 -0.00003 -0.00003 2.86473 R2 3.75517 0.00004 0.00000 0.00034 0.00034 3.75551 R3 2.05412 -0.00001 0.00000 -0.00004 -0.00004 2.05408 R4 2.05412 -0.00001 0.00000 -0.00004 -0.00004 2.05408 R5 2.89920 0.00003 0.00000 0.00017 0.00017 2.89937 R6 2.06647 -0.00002 0.00000 -0.00006 -0.00006 2.06641 R7 2.06647 -0.00002 0.00000 -0.00006 -0.00006 2.06641 R8 2.87201 -0.00003 0.00000 -0.00012 -0.00012 2.87189 R9 2.06808 -0.00002 0.00000 -0.00006 -0.00006 2.06802 R10 2.06808 -0.00002 0.00000 -0.00006 -0.00006 2.06802 R11 2.69769 0.00001 0.00000 0.00009 0.00009 2.69778 R12 2.07429 -0.00002 0.00000 -0.00008 -0.00008 2.07421 R13 2.07429 -0.00002 0.00000 -0.00008 -0.00008 2.07421 R14 1.81908 0.00003 0.00000 0.00006 0.00006 1.81914 A1 1.95305 0.00001 0.00000 -0.00000 -0.00000 1.95305 A2 1.96443 -0.00000 0.00000 0.00006 0.00006 1.96449 A3 1.96443 -0.00000 0.00000 0.00006 0.00006 1.96449 A4 1.82999 -0.00001 0.00000 -0.00011 -0.00011 1.82988 A5 1.82999 -0.00001 0.00000 -0.00011 -0.00011 1.82988 A6 1.91265 0.00000 0.00000 0.00010 0.00010 1.91275 A7 1.93918 0.00002 0.00000 0.00007 0.00007 1.93925 A8 1.90857 -0.00001 0.00000 -0.00006 -0.00006 1.90851 A9 1.90857 -0.00001 0.00000 -0.00006 -0.00006 1.90851 A10 1.92102 -0.00001 0.00000 -0.00005 -0.00005 1.92097 A11 1.92102 -0.00001 0.00000 -0.00005 -0.00005 1.92097 A12 1.86391 0.00001 0.00000 0.00015 0.00015 1.86407 A13 1.95889 -0.00001 0.00000 -0.00015 -0.00015 1.95875 A14 1.92554 0.00000 0.00000 -0.00002 -0.00002 1.92552 A15 1.92554 0.00000 0.00000 -0.00002 -0.00002 1.92552 A16 1.89360 0.00000 0.00000 0.00003 0.00003 1.89363 A17 1.89360 0.00000 0.00000 0.00003 0.00003 1.89363 A18 1.86376 0.00000 0.00000 0.00013 0.00013 1.86389 A19 1.88326 0.00000 0.00000 -0.00003 -0.00003 1.88323 A20 1.91989 -0.00000 0.00000 0.00002 0.00002 1.91992 A21 1.91989 -0.00000 0.00000 0.00002 0.00002 1.91992 A22 1.92921 -0.00001 0.00000 -0.00013 -0.00013 1.92908 A23 1.92921 -0.00001 0.00000 -0.00013 -0.00013 1.92908 A24 1.88268 0.00001 0.00000 0.00025 0.00025 1.88292 A25 1.90338 0.00001 0.00000 0.00001 0.00001 1.90339 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.01763 0.00000 0.00000 -0.00006 -0.00006 -1.01769 D3 1.01763 -0.00000 0.00000 0.00006 0.00006 1.01769 D4 1.08594 0.00000 0.00000 0.00011 0.00011 1.08605 D5 -3.07329 0.00000 0.00000 0.00005 0.00005 -3.07323 D6 -1.03802 0.00000 0.00000 0.00017 0.00017 -1.03785 D7 -1.08594 -0.00000 0.00000 -0.00011 -0.00011 -1.08605 D8 1.03802 -0.00000 0.00000 -0.00017 -0.00017 1.03785 D9 3.07329 -0.00000 0.00000 -0.00005 -0.00005 3.07323 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -1.02757 -0.00000 0.00000 -0.00007 -0.00007 -1.02764 D12 1.02757 0.00000 0.00000 0.00007 0.00007 1.02764 D13 1.02491 0.00000 0.00000 0.00006 0.00006 1.02498 D14 3.13894 -0.00000 0.00000 -0.00001 -0.00001 3.13893 D15 -1.08911 0.00001 0.00000 0.00013 0.00013 -1.08898 D16 -1.02491 -0.00000 0.00000 -0.00006 -0.00006 -1.02498 D17 1.08911 -0.00001 0.00000 -0.00013 -0.00013 1.08898 D18 -3.13894 0.00000 0.00000 0.00001 0.00001 -3.13893 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.03573 -0.00001 0.00000 -0.00017 -0.00017 -1.03590 D21 1.03573 0.00001 0.00000 0.00017 0.00017 1.03590 D22 1.00930 0.00000 0.00000 0.00010 0.00010 1.00940 D23 3.11517 -0.00000 0.00000 -0.00007 -0.00007 3.11509 D24 -1.09656 0.00001 0.00000 0.00026 0.00026 -1.09630 D25 -1.00930 -0.00000 0.00000 -0.00010 -0.00010 -1.00940 D26 1.09656 -0.00001 0.00000 -0.00026 -0.00026 1.09630 D27 -3.11517 0.00000 0.00000 0.00007 0.00007 -3.11509 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 1.04157 0.00000 0.00000 0.00007 0.00007 1.04164 D30 -1.04157 -0.00000 0.00000 -0.00007 -0.00007 -1.04164 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000449 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-3.052243D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.516 -DE/DX = 0.0 ! ! R2 R(1,13) 1.9872 -DE/DX = 0.0 ! ! R3 R(1,14) 1.087 -DE/DX = 0.0 ! ! R4 R(1,15) 1.087 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5342 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0935 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0935 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5198 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0944 -DE/DX = 0.0 ! ! R10 R(3,10) 1.0944 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4276 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0977 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0977 -DE/DX = 0.0 ! ! R14 R(5,6) 0.9626 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.9017 -DE/DX = 0.0 ! ! A2 A(2,1,14) 112.5536 -DE/DX = 0.0 ! ! A3 A(2,1,15) 112.5536 -DE/DX = 0.0 ! ! A4 A(13,1,14) 104.8507 -DE/DX = 0.0 ! ! A5 A(13,1,15) 104.8507 -DE/DX = 0.0 ! ! A6 A(14,1,15) 109.5866 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.1067 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.3529 -DE/DX = 0.0 ! ! A9 A(1,2,12) 109.3529 -DE/DX = 0.0 ! ! A10 A(3,2,11) 110.0662 -DE/DX = 0.0 ! ! A11 A(3,2,12) 110.0662 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.7944 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.2364 -DE/DX = 0.0 ! ! A14 A(2,3,9) 110.3253 -DE/DX = 0.0 ! ! A15 A(2,3,10) 110.3253 -DE/DX = 0.0 ! ! A16 A(4,3,9) 108.4951 -DE/DX = 0.0 ! ! A17 A(4,3,10) 108.4951 -DE/DX = 0.0 ! ! A18 A(9,3,10) 106.7855 -DE/DX = 0.0 ! ! A19 A(3,4,5) 107.9031 -DE/DX = 0.0 ! ! A20 A(3,4,7) 110.0019 -DE/DX = 0.0 ! ! A21 A(3,4,8) 110.0019 -DE/DX = 0.0 ! ! A22 A(5,4,7) 110.5357 -DE/DX = 0.0 ! ! A23 A(5,4,8) 110.5357 -DE/DX = 0.0 ! ! A24 A(7,4,8) 107.8694 -DE/DX = 0.0 ! ! A25 A(4,5,6) 109.0556 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -180.0 -DE/DX = 0.0 ! ! D2 D(13,1,2,11) -58.306 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) 58.306 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) 62.2197 -DE/DX = 0.0 ! ! D5 D(14,1,2,11) -176.0863 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) -59.4743 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -62.2197 -DE/DX = 0.0 ! ! D8 D(15,1,2,11) 59.4743 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) 176.0863 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,9) -58.8751 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 58.8751 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) 58.7233 -DE/DX = 0.0 ! ! D14 D(11,2,3,9) 179.8481 -DE/DX = 0.0 ! ! D15 D(11,2,3,10) -62.4016 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -58.7233 -DE/DX = 0.0 ! ! D17 D(12,2,3,9) 62.4016 -DE/DX = 0.0 ! ! D18 D(12,2,3,10) -179.8481 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,7) -59.3429 -DE/DX = 0.0 ! ! D21 D(2,3,4,8) 59.3429 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) 57.8288 -DE/DX = 0.0 ! ! D23 D(9,3,4,7) 178.4859 -DE/DX = 0.0 ! ! D24 D(9,3,4,8) -62.8282 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -57.8288 -DE/DX = 0.0 ! ! D26 D(10,3,4,7) 62.8282 -DE/DX = 0.0 ! ! D27 D(10,3,4,8) -178.4859 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D29 D(7,4,5,6) 59.6778 -DE/DX = 0.0 ! ! D30 D(8,4,5,6) -59.6778 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.897949D+00 0.228236D+01 0.761313D+01 x 0.307597D+00 0.781834D+00 0.260792D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.843621D+00 0.214427D+01 0.715252D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.772700D+02 0.114502D+02 0.127401D+02 aniso 0.376828D+02 0.558401D+01 0.621305D+01 xx 0.858847D+02 0.127268D+02 0.141605D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.621623D+02 0.921150D+01 0.102492D+02 zx 0.173500D+02 0.257101D+01 0.286063D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.837629D+02 0.124124D+02 0.138106D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.02588600 0.00000002 0.06439207 6 -0.96986819 0.00000003 2.75052799 6 1.20329588 0.00000000 4.66956720 6 0.25830861 0.00000001 7.38165963 8 2.40956675 -0.00000001 9.00942542 1 1.84570096 -0.00000001 10.73890725 1 -0.91368248 1.67674388 7.72464556 1 -0.91368252 -1.67674383 7.72464556 1 2.40528673 -1.66013544 4.39365331 1 2.40528676 1.66013542 4.39365331 1 -2.16836314 1.65893480 3.03658038 1 -2.16836318 -1.65893472 3.03658038 35 -2.75413562 0.00000005 -2.46004688 1 1.12877458 -1.67837751 -0.36701003 1 1.12877462 1.67837752 -0.36701003 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.897949D+00 0.228236D+01 0.761313D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.897949D+00 0.228236D+01 0.761313D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.772700D+02 0.114502D+02 0.127401D+02 aniso 0.376828D+02 0.558401D+01 0.621305D+01 xx 0.744682D+02 0.110351D+02 0.122782D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.621623D+02 0.921150D+01 0.102492D+02 zx 0.139610D+02 0.206881D+01 0.230186D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.951794D+02 0.141041D+02 0.156930D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C4H9Br1O1\ESSELMAN\10-S ep-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C4H9OBr\\0,1\C,0.0245420091,0.000000008,0.0273207954\C ,0.0164143134,0.0000000127,1.5432649635\C,1.4446950669,-0.0000000008,2 .1034013909\C,1.4665118899,0.0000000036,3.6230474832\O,2.8311020453,-0 .0000000097,4.0423451247\H,2.8642773694,-0.0000000071,5.0043889634\H,0 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THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVERYDAY THINKING. -- A. EINSTEIN Job cpu time: 0 days 0 hours 14 minutes 19.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 54.7 seconds. File lengths (MBytes): RWF= 84 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 10 16:03:43 2025.