Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/406780/Gau-1370157.inp" -scrdir="/scratch/webmo-1704971/406780/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1370158. 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 21-Sep-2026 ****************************************** ------------------------------- #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; ---------------------------------- C8H7OBr 3'-bromoacetphenone conf 1 ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 5 A9 4 D8 0 Br 5 B11 4 A10 3 D9 0 H 4 B12 3 A11 8 D10 0 O 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.54 B2 1.54 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.09 B9 1.09 B10 1.09 B11 1.91 B12 1.09 B13 1.275 B14 1.09 B15 1.09 B16 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 109.47122 A14 109.47122 A15 109.47122 D1 0. D2 180. D3 0. D4 0. D5 0. D6 -180. D7 -180. D8 -180. D9 180. D10 180. D11 180. D12 180. D13 -60. D14 60. 3 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(1,15) 1.09 estimate D2E/DX2 ! ! R3 R(1,16) 1.09 estimate D2E/DX2 ! ! R4 R(1,17) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,14) 1.275 estimate D2E/DX2 ! ! R7 R(3,4) 1.4245 estimate D2E/DX2 ! ! R8 R(3,8) 1.4245 estimate D2E/DX2 ! ! R9 R(4,5) 1.4245 estimate D2E/DX2 ! ! R10 R(4,13) 1.09 estimate D2E/DX2 ! ! R11 R(5,6) 1.4245 estimate D2E/DX2 ! ! R12 R(5,12) 1.91 estimate D2E/DX2 ! ! R13 R(6,7) 1.4245 estimate D2E/DX2 ! ! R14 R(6,11) 1.09 estimate D2E/DX2 ! ! R15 R(7,8) 1.4245 estimate D2E/DX2 ! ! R16 R(7,10) 1.09 estimate D2E/DX2 ! ! R17 R(8,9) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(15,1,16) 109.4712 estimate D2E/DX2 ! ! A5 A(15,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(16,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,14) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,14) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A12 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A14 A(3,4,13) 120.0 estimate D2E/DX2 ! ! A15 A(5,4,13) 120.0 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A17 A(4,5,12) 120.0 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.0 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.0 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A24 A(8,7,10) 120.0 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.0 estimate D2E/DX2 ! ! A26 A(3,8,9) 120.0 estimate D2E/DX2 ! ! A27 A(7,8,9) 120.0 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 0.0 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(16,1,2,14) 120.0 estimate D2E/DX2 ! ! D5 D(17,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(17,1,2,14) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D9 D(14,2,3,4) -180.0 estimate D2E/DX2 ! ! D10 D(14,2,3,8) 0.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D13 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(8,3,4,13) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,8,7) -180.0 estimate D2E/DX2 ! ! D16 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D17 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D18 D(4,3,8,9) -180.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,12) 180.0 estimate D2E/DX2 ! ! D21 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D22 D(13,4,5,12) 0.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D25 D(12,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(12,5,6,11) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,7,10) -180.0 estimate D2E/DX2 ! ! D29 D(11,6,7,8) -180.0 estimate D2E/DX2 ! ! D30 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D32 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D33 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D34 D(10,7,8,9) 0.0 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= 88 maximum allowed number of steps= 102. 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 1.333679 0.000000 2.310000 4 6 0 2.567332 0.000000 1.597750 5 6 0 3.800985 0.000000 2.310000 6 6 0 3.800985 0.000000 3.734500 7 6 0 2.567332 0.000000 4.446750 8 6 0 1.333679 0.000000 3.734500 9 1 0 0.389711 -0.000000 4.279500 10 1 0 2.567332 0.000000 5.536750 11 1 0 4.744953 0.000000 4.279500 12 35 0 5.455094 0.000000 1.355000 13 1 0 2.567332 -0.000000 0.507750 14 8 0 -1.104182 0.000000 2.177500 15 1 0 -1.027662 0.000000 -0.363333 16 1 0 0.513831 0.889981 -0.363333 17 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 2.667358 1.540000 0.000000 4 C 3.023905 2.567982 1.424500 0.000000 5 C 4.447875 3.878194 2.467306 1.424500 0.000000 6 C 5.328600 4.389000 2.849000 2.467306 1.424500 7 C 5.134665 3.878194 2.467306 2.849000 2.467306 8 C 3.965500 2.567982 1.424500 2.467306 2.849000 9 H 4.297208 2.767081 2.184034 3.454536 3.939000 10 H 6.103015 4.750285 3.454536 3.939000 3.454536 11 H 6.389734 5.479000 3.939000 3.454536 2.184034 12 Br 5.620861 5.458230 4.230613 2.897947 1.910000 13 H 2.617060 2.767081 2.184034 1.090000 2.184034 14 O 2.441460 1.275000 2.441460 3.717006 4.906957 15 H 1.090000 2.163046 3.566881 4.095098 5.519289 16 H 1.090000 2.163046 2.934438 2.975699 4.329453 17 H 1.090000 2.163046 2.934438 2.975699 4.329453 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 H 3.454536 2.184034 1.090000 0.000000 10 H 2.184034 1.090000 2.184034 2.514500 0.000000 11 H 1.090000 2.184034 3.454536 4.355242 2.514500 12 Br 2.897947 4.230613 4.759000 5.849000 5.081949 13 H 3.454536 3.939000 3.454536 4.355242 5.029000 14 O 5.146350 4.316192 2.892649 2.578783 4.976402 15 H 6.333094 6.005072 4.729500 4.854364 6.909050 16 H 5.328198 5.305265 4.272757 4.728993 6.310303 17 H 5.328198 5.305265 4.272757 4.728993 6.310303 11 12 13 14 15 11 H 0.000000 12 Br 3.009485 0.000000 13 H 4.355242 3.009485 0.000000 14 O 6.215367 6.610644 4.033371 0.000000 15 H 7.408035 6.706623 3.699023 2.541985 0.000000 16 H 6.344317 5.306677 2.401608 3.140998 1.779963 17 H 6.344317 5.306677 2.401608 3.140998 1.779963 16 17 16 H 0.000000 17 H 1.779963 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 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 -3.188582 1.514633 0.000000 2 6 0 -1.854903 2.284633 0.000000 3 6 0 -0.521224 1.514633 0.000000 4 6 0 -0.521224 0.090133 0.000000 5 6 0 0.712430 -0.622117 -0.000000 6 6 0 1.946083 0.090133 -0.000000 7 6 0 1.946083 1.514633 -0.000000 8 6 0 0.712430 2.226883 -0.000000 9 1 0 0.712430 3.316883 -0.000000 10 1 0 2.890050 2.059633 -0.000000 11 1 0 2.890050 -0.454867 -0.000000 12 35 0 0.712430 -2.532117 -0.000000 13 1 0 -1.465191 -0.454867 0.000000 14 8 0 -1.854903 3.559633 0.000000 15 1 0 -4.017069 2.222947 0.000000 16 1 0 -3.246322 0.887975 -0.889981 17 1 0 -3.246322 0.887975 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8627472 0.4628419 0.3715969 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 683.5523771716 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 338 RedAO= T EigKep= 2.73D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 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') (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") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (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) = -2958.53721621 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0018 ********************************************************************** 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') (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") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (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 -- -482.83372 -62.48786 -56.30777 -56.30378 -56.30368 Alpha occ. eigenvalues -- -19.12571 -10.28815 -10.25923 -10.22041 -10.21839 Alpha occ. eigenvalues -- -10.21706 -10.21176 -10.20846 -10.19037 -8.70630 Alpha occ. eigenvalues -- -6.53754 -6.52475 -6.52448 -2.64788 -2.64412 Alpha occ. eigenvalues -- -2.64398 -2.63377 -2.63374 -1.02485 -0.88559 Alpha occ. eigenvalues -- -0.82301 -0.78838 -0.74775 -0.74319 -0.65010 Alpha occ. eigenvalues -- -0.62263 -0.55953 -0.52965 -0.48930 -0.47699 Alpha occ. eigenvalues -- -0.46517 -0.45701 -0.43782 -0.42920 -0.41020 Alpha occ. eigenvalues -- -0.40330 -0.38538 -0.37395 -0.36718 -0.32836 Alpha occ. eigenvalues -- -0.30817 -0.28346 -0.26866 -0.26161 Alpha virt. eigenvalues -- -0.08787 -0.04906 -0.02845 -0.00719 -0.00260 Alpha virt. eigenvalues -- 0.00700 0.01827 0.03202 0.03526 0.03618 Alpha virt. eigenvalues -- 0.04536 0.05567 0.05971 0.06257 0.06699 Alpha virt. eigenvalues -- 0.07256 0.08433 0.09074 0.09870 0.09976 Alpha virt. eigenvalues -- 0.10061 0.11280 0.11985 0.12465 0.12966 Alpha virt. eigenvalues -- 0.14236 0.14557 0.14789 0.15463 0.15473 Alpha virt. eigenvalues -- 0.16383 0.16606 0.16715 0.17993 0.18389 Alpha virt. eigenvalues -- 0.19360 0.19578 0.20648 0.21235 0.21376 Alpha virt. eigenvalues -- 0.22014 0.22290 0.23579 0.23814 0.24457 Alpha virt. eigenvalues -- 0.25116 0.25375 0.26013 0.27354 0.28089 Alpha virt. eigenvalues -- 0.29299 0.29457 0.29968 0.30362 0.32185 Alpha virt. eigenvalues -- 0.32521 0.32568 0.35029 0.37600 0.38546 Alpha virt. eigenvalues -- 0.39255 0.40631 0.40766 0.41512 0.41885 Alpha virt. eigenvalues -- 0.43395 0.44983 0.46052 0.48557 0.49568 Alpha virt. eigenvalues -- 0.49857 0.50927 0.52170 0.52178 0.52933 Alpha virt. eigenvalues -- 0.53954 0.55176 0.55248 0.56625 0.57850 Alpha virt. eigenvalues -- 0.58148 0.58664 0.60167 0.60266 0.61155 Alpha virt. eigenvalues -- 0.62372 0.63098 0.64325 0.65178 0.66178 Alpha virt. eigenvalues -- 0.66588 0.67133 0.68407 0.69697 0.71103 Alpha virt. eigenvalues -- 0.72567 0.74001 0.75333 0.76450 0.76998 Alpha virt. eigenvalues -- 0.77538 0.78671 0.79049 0.79859 0.80350 Alpha virt. eigenvalues -- 0.81889 0.84156 0.86457 0.87396 0.87979 Alpha virt. eigenvalues -- 0.90444 0.92706 0.98084 0.98763 0.99771 Alpha virt. eigenvalues -- 1.02564 1.03400 1.04484 1.08915 1.10359 Alpha virt. eigenvalues -- 1.10797 1.11500 1.13191 1.14505 1.15420 Alpha virt. eigenvalues -- 1.16262 1.17378 1.21537 1.22319 1.22863 Alpha virt. eigenvalues -- 1.25357 1.27014 1.27221 1.28058 1.29194 Alpha virt. eigenvalues -- 1.29716 1.30226 1.30427 1.31555 1.36930 Alpha virt. eigenvalues -- 1.43028 1.44322 1.46656 1.48056 1.49933 Alpha virt. eigenvalues -- 1.51914 1.54247 1.57019 1.61921 1.62975 Alpha virt. eigenvalues -- 1.64896 1.68079 1.68244 1.72824 1.74209 Alpha virt. eigenvalues -- 1.77389 1.80301 1.80867 1.82865 1.85020 Alpha virt. eigenvalues -- 1.87206 1.91255 1.91599 1.93814 1.95439 Alpha virt. eigenvalues -- 1.95676 2.00775 2.07167 2.09323 2.11619 Alpha virt. eigenvalues -- 2.16749 2.21034 2.21354 2.22570 2.25074 Alpha virt. eigenvalues -- 2.28502 2.33081 2.35800 2.37280 2.41318 Alpha virt. eigenvalues -- 2.43511 2.52529 2.53936 2.56754 2.59146 Alpha virt. eigenvalues -- 2.60293 2.62261 2.66443 2.70835 2.73105 Alpha virt. eigenvalues -- 2.75133 2.76262 2.76821 2.78210 2.78987 Alpha virt. eigenvalues -- 2.80576 2.84322 2.89095 2.93233 2.97927 Alpha virt. eigenvalues -- 3.02217 3.03696 3.04140 3.08954 3.10901 Alpha virt. eigenvalues -- 3.12314 3.13522 3.17970 3.18241 3.24194 Alpha virt. eigenvalues -- 3.27124 3.28176 3.29040 3.31070 3.32609 Alpha virt. eigenvalues -- 3.34580 3.35102 3.37850 3.38480 3.40731 Alpha virt. eigenvalues -- 3.44892 3.46529 3.46991 3.50759 3.51019 Alpha virt. eigenvalues -- 3.52805 3.53361 3.54864 3.56672 3.57335 Alpha virt. eigenvalues -- 3.58448 3.60660 3.62247 3.64548 3.65518 Alpha virt. eigenvalues -- 3.70951 3.71363 3.74409 3.74795 3.80782 Alpha virt. eigenvalues -- 3.82813 3.86292 3.87599 3.90758 3.94716 Alpha virt. eigenvalues -- 3.99524 4.00362 4.09601 4.12232 4.19261 Alpha virt. eigenvalues -- 4.26950 4.28546 4.38988 4.49438 4.56325 Alpha virt. eigenvalues -- 4.68607 4.78652 5.05542 5.12181 5.32316 Alpha virt. eigenvalues -- 5.89662 6.18063 6.23146 6.23792 6.39123 Alpha virt. eigenvalues -- 6.41288 6.79651 6.85167 6.96631 7.01705 Alpha virt. eigenvalues -- 7.24490 7.25028 7.55168 7.68211 7.86460 Alpha virt. eigenvalues -- 23.62625 23.82916 23.89154 23.92430 23.97789 Alpha virt. eigenvalues -- 24.02474 24.05988 24.09999 48.10170 50.00254 Alpha virt. eigenvalues -- 289.75891 289.89158 290.092831020.94118 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.597947 -0.252561 0.107553 -0.076211 -0.017255 -0.013568 2 C -0.252561 6.593497 -1.391838 0.824562 0.117843 0.121801 3 C 0.107553 -1.391838 7.389336 -0.758184 -0.165400 -0.270988 4 C -0.076211 0.824562 -0.758184 9.183270 -1.103427 -0.316630 5 C -0.017255 0.117843 -0.165400 -1.103427 6.951217 0.168469 6 C -0.013568 0.121801 -0.270988 -0.316630 0.168469 6.345587 7 C -0.011120 0.065638 -0.084495 -0.327011 0.274748 0.006720 8 C -0.030697 -0.607797 0.386573 -0.845123 -0.301583 -0.152593 9 H 0.005667 0.006306 -0.068982 -0.001792 -0.002136 0.025324 10 H 0.000051 0.002074 0.022249 -0.002408 0.014463 -0.048328 11 H 0.000147 0.000347 -0.006002 0.007679 -0.091995 0.447818 12 Br 0.002422 -0.005869 0.054992 0.082793 -0.122459 0.061249 13 H -0.014825 0.017957 -0.086037 0.434668 -0.043361 -0.000084 14 O -0.040526 0.343927 -0.086052 -0.119931 0.017474 -0.008069 15 H 0.424086 -0.028240 -0.011066 -0.004506 -0.001624 -0.000370 16 H 0.386832 -0.025190 -0.008643 -0.003807 0.009072 0.000722 17 H 0.386832 -0.025190 -0.008643 -0.003807 0.009072 0.000722 7 8 9 10 11 12 1 C -0.011120 -0.030697 0.005667 0.000051 0.000147 0.002422 2 C 0.065638 -0.607797 0.006306 0.002074 0.000347 -0.005869 3 C -0.084495 0.386573 -0.068982 0.022249 -0.006002 0.054992 4 C -0.327011 -0.845123 -0.001792 -0.002408 0.007679 0.082793 5 C 0.274748 -0.301583 -0.002136 0.014463 -0.091995 -0.122459 6 C 0.006720 -0.152593 0.025324 -0.048328 0.447818 0.061249 7 C 5.796443 0.070168 -0.076620 0.419357 -0.048253 0.051367 8 C 0.070168 6.967432 0.450585 -0.069600 0.025962 0.005374 9 H -0.076620 0.450585 0.520260 -0.004045 -0.000270 -0.000116 10 H 0.419357 -0.069600 -0.004045 0.563976 -0.004799 -0.000228 11 H -0.048253 0.025962 -0.000270 -0.004799 0.548826 -0.004400 12 Br 0.051367 0.005374 -0.000116 -0.000228 -0.004400 34.916540 13 H -0.000706 0.016060 -0.000269 0.000058 -0.000026 -0.003047 14 O 0.036749 0.072387 0.007897 0.000150 -0.000004 0.000174 15 H 0.001312 0.001064 -0.000022 -0.000000 -0.000000 -0.000072 16 H -0.000173 0.005062 -0.000000 -0.000000 -0.000000 -0.000034 17 H -0.000173 0.005062 -0.000000 -0.000000 -0.000000 -0.000034 13 14 15 16 17 1 C -0.014825 -0.040526 0.424086 0.386832 0.386832 2 C 0.017957 0.343927 -0.028240 -0.025190 -0.025190 3 C -0.086037 -0.086052 -0.011066 -0.008643 -0.008643 4 C 0.434668 -0.119931 -0.004506 -0.003807 -0.003807 5 C -0.043361 0.017474 -0.001624 0.009072 0.009072 6 C -0.000084 -0.008069 -0.000370 0.000722 0.000722 7 C -0.000706 0.036749 0.001312 -0.000173 -0.000173 8 C 0.016060 0.072387 0.001064 0.005062 0.005062 9 H -0.000269 0.007897 -0.000022 -0.000000 -0.000000 10 H 0.000058 0.000150 -0.000000 -0.000000 -0.000000 11 H -0.000026 -0.000004 -0.000000 -0.000000 -0.000000 12 Br -0.003047 0.000174 -0.000072 -0.000034 -0.000034 13 H 0.548262 0.000034 0.000055 -0.000579 -0.000579 14 O 0.000034 8.228135 0.003078 0.002294 0.002294 15 H 0.000055 0.003078 0.501858 -0.021257 -0.021257 16 H -0.000579 0.002294 -0.021257 0.543223 -0.031916 17 H -0.000579 0.002294 -0.021257 -0.031916 0.543223 Mulliken charges: 1 1 C -0.454774 2 C 0.242733 3 C 0.985629 4 C -0.970135 5 C 0.286880 6 C -0.367778 7 C -0.173949 8 C 0.001663 9 H 0.138214 10 H 0.107031 11 H 0.124971 12 Br -0.038652 13 H 0.132421 14 O -0.460008 15 H 0.156961 16 H 0.144396 17 H 0.144396 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009020 2 C 0.242733 3 C 0.985629 4 C -0.837714 5 C 0.286880 6 C -0.242807 7 C -0.066917 8 C 0.139878 12 Br -0.038652 14 O -0.460008 Electronic spatial extent (au): = 2638.3883 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6189 Y= -1.6994 Z= -0.0000 Tot= 1.8086 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.4178 YY= -85.6354 ZZ= -73.8421 XY= 8.1223 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.5473 YY= -11.6703 ZZ= 0.1230 XY= 8.1223 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.2373 YYY= -137.3483 ZZZ= -0.0000 XYY= 42.8604 XXY= -24.0721 XXZ= -0.0000 XZZ= -0.0583 YZZ= -25.0357 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1091.4412 YYYY= -2063.4849 ZZZZ= -92.4384 XXXY= 320.1994 XXXZ= 0.0000 YYYX= 472.5538 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -550.6512 XXZZ= -219.7967 YYZZ= -334.6655 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 101.4712 N-N= 6.835523771716D+02 E-N=-8.413902200821D+03 KE= 2.953319849552D+03 Symmetry A' KE= 2.564795457479D+03 Symmetry A" KE= 3.885243920728D+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 -0.001573099 0.000000000 0.018644776 2 6 -0.050499018 -0.000000000 0.036812174 3 6 0.000086724 -0.000000000 -0.001960294 4 6 0.006715971 0.000000000 0.019356299 5 6 -0.030731597 -0.000000000 0.016606394 6 6 -0.015363735 -0.000000000 -0.010846859 7 6 -0.004179101 -0.000000000 -0.029205915 8 6 0.021218847 0.000000000 -0.003376327 9 1 0.003771505 0.000000000 -0.005289876 10 1 0.000711576 -0.000000000 -0.005449629 11 1 -0.004530315 -0.000000000 -0.003347592 12 35 -0.001016380 -0.000000000 0.000518694 13 1 0.001718075 0.000000000 0.006803888 14 8 0.068847925 0.000000000 -0.037279952 15 1 0.001247441 0.000000000 0.002721892 16 1 0.001787591 -0.000078127 -0.002353837 17 1 0.001787591 0.000078127 -0.002353837 ------------------------------------------------------------------- Cartesian Forces: Max 0.068847925 RMS 0.016506666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078264157 RMS 0.012661086 Search for a local minimum. Step number 1 out of a maximum of 88 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 0.01295 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.07243 0.07243 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17771 0.22000 0.23475 0.23491 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.28519 Eigenvalues --- 0.28519 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.38490 0.38679 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.74643 RFO step: Lambda=-2.38100074D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05276133 RMS(Int)= 0.00028881 Iteration 2 RMS(Cart)= 0.00050679 RMS(Int)= 0.00002842 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00002842 ClnCor: largest displacement from symmetrization is 1.05D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01666 0.00000 -0.05391 -0.05391 2.85627 R2 2.05980 -0.00208 0.00000 -0.00560 -0.00560 2.05420 R3 2.05980 0.00156 0.00000 0.00420 0.00420 2.06401 R4 2.05980 0.00156 0.00000 0.00420 0.00420 2.06401 R5 2.91018 -0.02680 0.00000 -0.08673 -0.08673 2.82344 R6 2.40940 -0.07826 0.00000 -0.10161 -0.10161 2.30779 R7 2.69191 -0.02389 0.00000 -0.05369 -0.05372 2.63820 R8 2.69191 -0.02669 0.00000 -0.06017 -0.06020 2.63172 R9 2.69191 -0.03181 0.00000 -0.07189 -0.07188 2.62003 R10 2.05980 -0.00680 0.00000 -0.01829 -0.01829 2.04151 R11 2.69191 -0.03082 0.00000 -0.07004 -0.07001 2.62190 R12 3.60938 -0.00114 0.00000 -0.00566 -0.00566 3.60372 R13 2.69191 -0.02808 0.00000 -0.06395 -0.06393 2.62799 R14 2.05980 -0.00560 0.00000 -0.01505 -0.01505 2.04475 R15 2.69191 -0.03178 0.00000 -0.07207 -0.07208 2.61984 R16 2.05980 -0.00545 0.00000 -0.01465 -0.01465 2.04515 R17 2.05980 -0.00591 0.00000 -0.01589 -0.01589 2.04391 A1 1.91063 -0.00384 0.00000 -0.02060 -0.02053 1.89011 A2 1.91063 0.00282 0.00000 0.01517 0.01516 1.92579 A3 1.91063 0.00282 0.00000 0.01517 0.01516 1.92579 A4 1.91063 0.00059 0.00000 0.00349 0.00357 1.91420 A5 1.91063 0.00059 0.00000 0.00349 0.00357 1.91420 A6 1.91063 -0.00296 0.00000 -0.01672 -0.01681 1.89382 A7 2.09440 -0.00023 0.00000 -0.00082 -0.00082 2.09357 A8 2.09440 0.00269 0.00000 0.00982 0.00982 2.10421 A9 2.09440 -0.00246 0.00000 -0.00900 -0.00900 2.08540 A10 2.09440 0.00607 0.00000 0.02153 0.02156 2.11595 A11 2.09440 -0.00554 0.00000 -0.02088 -0.02086 2.07354 A12 2.09440 -0.00053 0.00000 -0.00064 -0.00070 2.09370 A13 2.09440 -0.00215 0.00000 -0.00761 -0.00763 2.08677 A14 2.09440 0.00284 0.00000 0.01343 0.01344 2.10784 A15 2.09440 -0.00069 0.00000 -0.00582 -0.00581 2.08858 A16 2.09440 0.00353 0.00000 0.01289 0.01293 2.10732 A17 2.09440 -0.00187 0.00000 -0.00683 -0.00685 2.08754 A18 2.09440 -0.00166 0.00000 -0.00606 -0.00608 2.08832 A19 2.09440 -0.00223 0.00000 -0.01009 -0.01003 2.08436 A20 2.09440 0.00046 0.00000 0.00149 0.00147 2.09586 A21 2.09440 0.00177 0.00000 0.00860 0.00857 2.10296 A22 2.09440 0.00222 0.00000 0.00840 0.00842 2.10281 A23 2.09440 -0.00184 0.00000 -0.00818 -0.00819 2.08620 A24 2.09440 -0.00038 0.00000 -0.00021 -0.00022 2.09417 A25 2.09440 -0.00084 0.00000 -0.00295 -0.00299 2.09141 A26 2.09440 -0.00236 0.00000 -0.01363 -0.01361 2.08079 A27 2.09440 0.00320 0.00000 0.01658 0.01660 2.11099 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D3 -1.04720 0.00009 0.00000 0.00095 0.00088 -1.04632 D4 2.09440 0.00009 0.00000 0.00095 0.00088 2.09527 D5 1.04720 -0.00009 0.00000 -0.00095 -0.00088 1.04632 D6 -2.09440 -0.00009 0.00000 -0.00095 -0.00088 -2.09527 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.078264 0.000450 NO RMS Force 0.012661 0.000300 NO Maximum Displacement 0.199435 0.001800 NO RMS Displacement 0.052753 0.001200 NO Predicted change in Energy=-1.251599D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024024 0.000000 0.055780 2 6 0 0.044440 0.000000 1.567114 3 6 0 1.348944 0.000000 2.295546 4 6 0 2.562990 0.000000 1.606262 5 6 0 3.753271 0.000000 2.317250 6 6 0 3.750602 0.000000 3.704697 7 6 0 2.538018 0.000000 4.385583 8 6 0 1.339856 0.000000 3.688161 9 1 0 0.392473 0.000000 4.209987 10 1 0 2.533947 0.000000 5.467822 11 1 0 4.685834 0.000000 4.248889 12 35 0 5.412364 0.000000 1.376991 13 1 0 2.585315 0.000000 0.526173 14 8 0 -0.998646 0.000000 2.202232 15 1 0 -1.012579 -0.000000 -0.271481 16 1 0 0.531691 0.886465 -0.330754 17 1 0 0.531691 -0.886465 -0.330754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511472 0.000000 3 C 2.602299 1.494102 0.000000 4 C 2.974952 2.518854 1.396073 0.000000 5 C 4.361367 3.783930 2.404425 1.386460 0.000000 6 C 5.215552 4.278423 2.784542 2.411193 1.387450 7 C 5.006731 3.763203 2.404611 2.779433 2.398925 8 C 3.863367 2.485345 1.392644 2.414614 2.775603 9 H 4.170514 2.665690 2.140075 3.389768 3.857126 10 H 5.965728 4.627436 3.386380 3.861669 3.378292 11 H 6.270138 5.360453 3.866573 3.389682 2.144972 12 Br 5.547955 5.371290 4.165949 2.858584 1.907007 13 H 2.604127 2.745833 2.158539 1.080320 2.138241 14 O 2.377627 1.221230 2.349443 3.611153 4.753308 15 H 1.087036 2.120783 3.488039 4.038640 5.423546 16 H 1.092225 2.150613 2.889840 2.943472 4.263370 17 H 1.092225 2.150613 2.889840 2.943472 4.263370 6 7 8 9 10 6 C 0.000000 7 C 1.390671 0.000000 8 C 2.410803 1.386359 0.000000 9 H 3.395932 2.152719 1.081590 0.000000 10 H 2.142162 1.082247 2.143140 2.483558 0.000000 11 H 1.082037 2.152161 3.392637 4.293537 2.473139 12 Br 2.860012 4.160948 4.682609 5.764128 5.002018 13 H 3.385397 3.859700 3.398431 4.287078 4.941916 14 O 4.981241 4.156322 2.770663 2.442599 4.810747 15 H 6.204667 5.856192 4.605726 4.696565 6.746662 16 H 5.237564 5.201443 4.194118 4.628556 6.198253 17 H 5.237564 5.201443 4.194118 4.628556 6.198253 11 12 13 14 15 11 H 0.000000 12 Br 2.962371 0.000000 13 H 4.274435 2.952305 0.000000 14 O 6.041698 6.463905 3.956507 0.000000 15 H 7.273627 6.633051 3.685253 2.473752 0.000000 16 H 6.246267 5.246255 2.395311 3.089299 1.781602 17 H 6.246267 5.246255 2.395311 3.089299 1.781602 16 17 16 H 0.000000 17 H 1.772931 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 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 0.972300 3.335891 0.000000 2 6 0 1.918125 2.156924 0.000000 3 6 0 1.375175 0.764966 0.000000 4 6 0 0.000000 0.524312 0.000000 5 6 0 -0.465928 -0.781514 -0.000000 6 6 0 0.418885 -1.850217 -0.000000 7 6 0 1.787589 -1.604015 -0.000000 8 6 0 2.268228 -0.303639 0.000000 9 1 0 3.331131 -0.103456 0.000000 10 1 0 2.479296 -2.436360 -0.000000 11 1 0 0.043602 -2.865089 -0.000000 12 35 0 -2.344132 -1.111702 -0.000000 13 1 0 -0.704422 1.343385 0.000000 14 8 0 3.126944 2.330593 0.000000 15 1 0 1.563811 4.247900 0.000000 16 1 0 0.334712 3.311098 -0.886465 17 1 0 0.334712 3.311098 0.886465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9614257 0.4792449 0.3860734 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 697.0469685971 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 338 RedAO= T EigKep= 2.22D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/406780/Gau-1370158.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.763553 -0.000000 -0.000000 0.645745 Ang= 80.44 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') (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") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (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) = -2958.54949613 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0015 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 -0.000145198 0.000000000 0.002249305 2 6 -0.011638929 -0.000000000 0.007044597 3 6 0.000374230 -0.000000000 -0.004872746 4 6 0.002180283 0.000000000 -0.000167238 5 6 -0.004075228 -0.000000000 0.001988435 6 6 0.003474879 0.000000000 0.000718838 7 6 -0.001632996 -0.000000000 0.000023843 8 6 0.001939430 0.000000000 0.004211132 9 1 -0.000495645 -0.000000000 -0.001017833 10 1 0.000426457 0.000000000 0.000674201 11 1 -0.000016431 0.000000000 0.000066141 12 35 0.003059409 0.000000000 -0.001754179 13 1 0.000245262 0.000000000 -0.000099590 14 8 0.005284538 0.000000000 -0.005245557 15 1 -0.000052965 -0.000000000 -0.000694409 16 1 0.000536452 -0.000488223 -0.001562470 17 1 0.000536452 0.000488223 -0.001562470 ------------------------------------------------------------------- Cartesian Forces: Max 0.011638929 RMS 0.002628814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007241384 RMS 0.001469266 Search for a local minimum. Step number 2 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.23D-02 DEPred=-1.25D-02 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 5.0454D-01 6.7961D-01 Trust test= 9.81D-01 RLast= 2.27D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01294 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.07108 0.07297 0.15830 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16035 0.17772 0.21995 0.23326 0.23521 Eigenvalues --- 0.24830 0.25000 0.25000 0.25084 0.28506 Eigenvalues --- 0.29810 0.34792 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34894 0.38341 0.38429 Eigenvalues --- 0.41703 0.41790 0.41790 0.46225 0.70310 RFO step: Lambda=-5.22804606D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.00963. Iteration 1 RMS(Cart)= 0.00750355 RMS(Int)= 0.00002446 Iteration 2 RMS(Cart)= 0.00003871 RMS(Int)= 0.00000831 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000831 ClnCor: largest displacement from symmetrization is 4.83D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85627 0.00156 0.00052 0.00350 0.00402 2.86028 R2 2.05420 0.00026 0.00005 0.00054 0.00060 2.05480 R3 2.06401 0.00041 -0.00004 0.00130 0.00126 2.06526 R4 2.06401 0.00041 -0.00004 0.00130 0.00126 2.06526 R5 2.82344 0.00467 0.00084 0.01315 0.01398 2.83743 R6 2.30779 -0.00724 0.00098 -0.01300 -0.01203 2.29577 R7 2.63820 0.00228 0.00052 0.00361 0.00413 2.64233 R8 2.63172 0.00394 0.00058 0.00736 0.00794 2.63965 R9 2.62003 0.00099 0.00069 -0.00016 0.00054 2.62057 R10 2.04151 0.00010 0.00018 -0.00034 -0.00016 2.04135 R11 2.62190 0.00072 0.00067 -0.00080 -0.00013 2.62177 R12 3.60372 0.00353 0.00005 0.01939 0.01944 3.62316 R13 2.62799 0.00159 0.00062 0.00151 0.00212 2.63011 R14 2.04475 0.00002 0.00014 -0.00047 -0.00032 2.04443 R15 2.61984 0.00095 0.00069 -0.00020 0.00049 2.62033 R16 2.04515 0.00067 0.00014 0.00140 0.00154 2.04669 R17 2.04391 -0.00006 0.00015 -0.00071 -0.00056 2.04335 A1 1.89011 0.00046 0.00020 0.00324 0.00340 1.89351 A2 1.92579 0.00164 -0.00015 0.01010 0.00993 1.93572 A3 1.92579 0.00164 -0.00015 0.01010 0.00993 1.93572 A4 1.91420 -0.00085 -0.00003 -0.00399 -0.00405 1.91015 A5 1.91420 -0.00085 -0.00003 -0.00399 -0.00405 1.91015 A6 1.89382 -0.00205 0.00016 -0.01549 -0.01535 1.87847 A7 2.09357 -0.00244 0.00001 -0.00968 -0.00967 2.08390 A8 2.10421 -0.00078 -0.00009 -0.00272 -0.00282 2.10140 A9 2.08540 0.00322 0.00009 0.01240 0.01249 2.09789 A10 2.11595 0.00247 -0.00021 0.01042 0.01021 2.12616 A11 2.07354 0.00001 0.00020 -0.00080 -0.00060 2.07294 A12 2.09370 -0.00248 0.00001 -0.00962 -0.00961 2.08409 A13 2.08677 0.00053 0.00007 0.00209 0.00217 2.08894 A14 2.10784 -0.00002 -0.00013 0.00084 0.00071 2.10855 A15 2.08858 -0.00051 0.00006 -0.00294 -0.00288 2.08570 A16 2.10732 0.00158 -0.00012 0.00644 0.00631 2.11364 A17 2.08754 -0.00082 0.00007 -0.00336 -0.00330 2.08425 A18 2.08832 -0.00076 0.00006 -0.00307 -0.00301 2.08530 A19 2.08436 -0.00119 0.00010 -0.00610 -0.00601 2.07835 A20 2.09586 0.00066 -0.00001 0.00332 0.00331 2.09917 A21 2.10296 0.00053 -0.00008 0.00277 0.00269 2.10566 A22 2.10281 0.00025 -0.00008 0.00129 0.00120 2.10402 A23 2.08620 -0.00057 0.00008 -0.00350 -0.00342 2.08278 A24 2.09417 0.00031 0.00000 0.00221 0.00222 2.09639 A25 2.09141 0.00130 0.00003 0.00590 0.00592 2.09733 A26 2.08079 -0.00181 0.00013 -0.01064 -0.01051 2.07028 A27 2.11099 0.00050 -0.00016 0.00474 0.00458 2.11558 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04632 0.00023 -0.00001 0.00316 0.00315 -1.04316 D4 2.09527 0.00023 -0.00001 0.00316 0.00315 2.09843 D5 1.04632 -0.00023 0.00001 -0.00316 -0.00315 1.04316 D6 -2.09527 -0.00023 0.00001 -0.00316 -0.00315 -2.09843 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007241 0.000450 NO RMS Force 0.001469 0.000300 NO Maximum Displacement 0.025108 0.001800 NO RMS Displacement 0.007484 0.001200 NO Predicted change in Energy=-2.631784D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016603 0.000000 0.056119 2 6 0 0.031154 0.000000 1.569647 3 6 0 1.346325 0.000000 2.294098 4 6 0 2.565319 0.000000 1.609129 5 6 0 3.754237 0.000000 2.322946 6 6 0 3.757196 0.000000 3.710326 7 6 0 2.542307 0.000000 4.389392 8 6 0 1.344440 0.000000 3.690941 9 1 0 0.394550 0.000000 4.207568 10 1 0 2.539826 0.000000 5.472452 11 1 0 4.692685 0.000000 4.253736 12 35 0 5.421295 0.000000 1.375877 13 1 0 2.593191 0.000000 0.529254 14 8 0 -1.010714 0.000000 2.194477 15 1 0 -1.017886 -0.000000 -0.278794 16 1 0 0.526854 0.882080 -0.338834 17 1 0 0.526854 -0.882080 -0.338834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513597 0.000000 3 C 2.603211 1.501501 0.000000 4 C 2.984592 2.534472 1.398259 0.000000 5 C 4.371316 3.798527 2.408084 1.386745 0.000000 6 C 5.229270 4.297197 2.796069 2.415699 1.387383 7 C 5.015619 3.775825 2.412598 2.780358 2.395616 8 C 3.869765 2.494917 1.396845 2.413397 2.771016 9 H 4.168618 2.662834 2.137111 3.385871 3.852181 10 H 5.975225 4.639540 3.395052 3.863407 3.375527 11 H 6.283767 5.379053 3.877925 3.394059 2.146774 12 Br 5.563493 5.393623 4.177142 2.865486 1.917296 13 H 2.619668 2.765222 2.160867 1.080234 2.136669 14 O 2.372331 1.214867 2.359144 3.623623 4.766682 15 H 1.087352 2.125374 3.494176 4.050137 5.435274 16 H 1.092890 2.160112 2.895156 2.954313 4.275410 17 H 1.092890 2.160112 2.895156 2.954313 4.275410 6 7 8 9 10 6 C 0.000000 7 C 1.391793 0.000000 8 C 2.412834 1.386621 0.000000 9 H 3.399212 2.155439 1.081293 0.000000 10 H 2.141747 1.083063 2.145397 2.490410 0.000000 11 H 1.081866 2.154653 3.395214 4.298383 2.473877 12 Br 2.866859 4.167715 4.688312 5.769458 5.008472 13 H 3.387348 3.860473 3.399360 4.285326 4.943486 14 O 5.003076 4.176316 2.790369 2.455057 4.832335 15 H 6.222097 5.870854 4.619457 4.703448 6.762703 16 H 5.254415 5.215001 4.205425 4.633071 6.212984 17 H 5.254415 5.215001 4.205425 4.633071 6.212984 11 12 13 14 15 11 H 0.000000 12 Br 2.968661 0.000000 13 H 4.275470 2.952108 0.000000 14 O 6.063770 6.483892 3.970025 0.000000 15 H 7.290709 6.648382 3.700381 2.473281 0.000000 16 H 6.262900 5.260594 2.408608 3.091900 1.779857 17 H 6.262900 5.260594 2.408608 3.091900 1.779857 16 17 16 H 0.000000 17 H 1.764160 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 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 0.970374 3.344483 0.000000 2 6 0 1.925387 2.170206 0.000000 3 6 0 1.375554 0.772998 0.000000 4 6 0 -0.000000 0.522044 0.000000 5 6 0 -0.459442 -0.786380 -0.000000 6 6 0 0.423962 -1.856161 -0.000000 7 6 0 1.792590 -1.603283 -0.000000 8 6 0 2.268728 -0.300974 -0.000000 9 1 0 3.329682 -0.092236 -0.000000 10 1 0 2.485907 -2.435350 -0.000000 11 1 0 0.050805 -2.871634 -0.000000 12 35 0 -2.347200 -1.121629 0.000000 13 1 0 -0.710829 1.335449 0.000000 14 8 0 3.126212 2.354376 0.000000 15 1 0 1.552835 4.262674 0.000000 16 1 0 0.325493 3.322750 -0.882080 17 1 0 0.325493 3.322750 0.882080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9551927 0.4763860 0.3839671 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.5536206157 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 338 RedAO= T EigKep= 2.26D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/406780/Gau-1370158.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000000 0.000000 -0.001442 Ang= -0.17 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') (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') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (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) = -2958.54978490 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0015 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 0.000526648 0.000000000 0.000173005 2 6 -0.001636686 -0.000000000 0.000538040 3 6 0.000887341 0.000000000 -0.001039531 4 6 0.000146861 -0.000000000 -0.000430592 5 6 -0.001193541 -0.000000000 0.000526889 6 6 0.001610284 0.000000000 -0.000204123 7 6 -0.001100504 -0.000000000 0.000288077 8 6 0.000534177 0.000000000 0.000585512 9 1 -0.000451712 -0.000000000 0.000020033 10 1 0.000003928 0.000000000 0.000140246 11 1 -0.000048489 -0.000000000 0.000037908 12 35 0.000124696 0.000000000 -0.000149464 13 1 0.000092991 -0.000000000 -0.000273423 14 8 0.000221402 0.000000000 0.000567171 15 1 -0.000071226 -0.000000000 -0.000221662 16 1 0.000176916 -0.000050052 -0.000279043 17 1 0.000176916 0.000050052 -0.000279043 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636686 RMS 0.000497189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001271875 RMS 0.000317964 Search for a local minimum. Step number 3 out of a maximum of 88 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= -2.89D-04 DEPred=-2.63D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.59D-02 DXNew= 8.4853D-01 1.3778D-01 Trust test= 1.10D+00 RLast= 4.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01289 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.06950 0.07213 0.14457 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.16031 0.17603 0.21596 0.22022 0.23812 Eigenvalues --- 0.24297 0.25000 0.25025 0.26367 0.28602 Eigenvalues --- 0.30285 0.34752 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34856 0.34925 0.38255 0.38981 Eigenvalues --- 0.41395 0.41790 0.41806 0.45585 0.72500 RFO step: Lambda=-3.03159460D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.11354. Iteration 1 RMS(Cart)= 0.00230546 RMS(Int)= 0.00000433 Iteration 2 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 ClnCor: largest displacement from symmetrization is 1.36D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86028 0.00060 0.00046 0.00186 0.00231 2.86260 R2 2.05480 0.00014 0.00007 0.00038 0.00044 2.05524 R3 2.06526 0.00014 0.00014 0.00040 0.00054 2.06580 R4 2.06526 0.00014 0.00014 0.00040 0.00054 2.06580 R5 2.83743 0.00029 0.00159 -0.00006 0.00152 2.83895 R6 2.29577 0.00010 -0.00137 0.00048 -0.00088 2.29488 R7 2.64233 -0.00009 0.00047 -0.00075 -0.00028 2.64204 R8 2.63965 0.00066 0.00090 0.00101 0.00191 2.64156 R9 2.62057 -0.00005 0.00006 -0.00048 -0.00042 2.62015 R10 2.04135 0.00028 -0.00002 0.00081 0.00080 2.04214 R11 2.62177 0.00020 -0.00001 0.00031 0.00029 2.62207 R12 3.62316 0.00018 0.00221 -0.00004 0.00217 3.62533 R13 2.63011 0.00097 0.00024 0.00225 0.00249 2.63260 R14 2.04443 -0.00002 -0.00004 -0.00012 -0.00015 2.04428 R15 2.62033 -0.00014 0.00006 -0.00066 -0.00060 2.61973 R16 2.04669 0.00014 0.00018 0.00029 0.00047 2.04716 R17 2.04335 0.00041 -0.00006 0.00126 0.00120 2.04455 A1 1.89351 0.00022 0.00039 0.00177 0.00215 1.89566 A2 1.93572 0.00023 0.00113 0.00079 0.00192 1.93764 A3 1.93572 0.00023 0.00113 0.00079 0.00192 1.93764 A4 1.91015 -0.00016 -0.00046 -0.00033 -0.00080 1.90935 A5 1.91015 -0.00016 -0.00046 -0.00033 -0.00080 1.90935 A6 1.87847 -0.00038 -0.00174 -0.00274 -0.00449 1.87399 A7 2.08390 -0.00116 -0.00110 -0.00460 -0.00570 2.07820 A8 2.10140 0.00127 -0.00032 0.00586 0.00554 2.10693 A9 2.09789 -0.00011 0.00142 -0.00126 0.00016 2.09805 A10 2.12616 0.00043 0.00116 0.00143 0.00259 2.12875 A11 2.07294 -0.00059 -0.00007 -0.00265 -0.00272 2.07022 A12 2.08409 0.00016 -0.00109 0.00122 0.00013 2.08422 A13 2.08894 -0.00046 0.00025 -0.00253 -0.00229 2.08666 A14 2.10855 0.00032 0.00008 0.00181 0.00189 2.11044 A15 2.08570 0.00014 -0.00033 0.00072 0.00040 2.08609 A16 2.11364 0.00075 0.00072 0.00314 0.00385 2.11749 A17 2.08425 -0.00050 -0.00037 -0.00212 -0.00249 2.08175 A18 2.08530 -0.00025 -0.00034 -0.00102 -0.00136 2.08394 A19 2.07835 -0.00044 -0.00068 -0.00164 -0.00232 2.07603 A20 2.09917 0.00028 0.00038 0.00118 0.00156 2.10073 A21 2.10566 0.00016 0.00031 0.00046 0.00076 2.10642 A22 2.10402 -0.00020 0.00014 -0.00080 -0.00067 2.10335 A23 2.08278 0.00009 -0.00039 0.00051 0.00013 2.08290 A24 2.09639 0.00011 0.00025 0.00029 0.00054 2.09693 A25 2.09733 0.00018 0.00067 0.00062 0.00130 2.09863 A26 2.07028 -0.00029 -0.00119 -0.00134 -0.00253 2.06775 A27 2.11558 0.00011 0.00052 0.00071 0.00123 2.11681 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04316 0.00009 0.00036 0.00120 0.00156 -1.04160 D4 2.09843 0.00009 0.00036 0.00120 0.00156 2.09999 D5 1.04316 -0.00009 -0.00036 -0.00120 -0.00156 1.04160 D6 -2.09843 -0.00009 -0.00036 -0.00120 -0.00156 -2.09999 D7 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001272 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.010416 0.001800 NO RMS Displacement 0.002308 0.001200 NO Predicted change in Energy=-1.813854D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017242 0.000000 0.057484 2 6 0 0.027977 0.000000 1.572268 3 6 0 1.346146 0.000000 2.292935 4 6 0 2.564613 0.000000 1.607337 5 6 0 3.752118 0.000000 2.323069 6 6 0 3.758052 0.000000 3.710595 7 6 0 2.541891 0.000000 4.390091 8 6 0 1.344890 0.000000 3.690791 9 1 0 0.393370 0.000000 4.205745 10 1 0 2.539083 0.000000 5.473399 11 1 0 4.693789 0.000000 4.253418 12 35 0 5.419431 0.000000 1.374126 13 1 0 2.593915 0.000000 0.527078 14 8 0 -1.011605 0.000000 2.199988 15 1 0 -1.015893 -0.000000 -0.282335 16 1 0 0.529607 0.880860 -0.338245 17 1 0 0.529607 -0.880860 -0.338245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514822 0.000000 3 C 2.600621 1.502308 0.000000 4 C 2.981801 2.536878 1.398108 0.000000 5 C 4.368315 3.799069 2.406161 1.386521 0.000000 6 C 5.228660 4.299524 2.797687 2.418263 1.387539 7 C 5.014513 3.776227 2.414098 2.782847 2.395251 8 C 3.868277 2.494473 1.397856 2.414229 2.768647 9 H 4.165278 2.658705 2.136965 3.386151 3.850409 10 H 5.974263 4.639448 3.396830 3.866147 3.375801 11 H 6.282989 5.381298 3.879460 3.396342 2.147787 12 Br 5.560323 5.395094 4.175628 2.864328 1.918444 13 H 2.619115 2.770642 2.162216 1.080656 2.137058 14 O 2.376731 1.214399 2.359582 3.624992 4.765313 15 H 1.087587 2.128196 3.494459 4.048565 5.433421 16 H 1.093176 2.162778 2.892363 2.949992 4.271193 17 H 1.093176 2.162778 2.892363 2.949992 4.271193 6 7 8 9 10 6 C 0.000000 7 C 1.393113 0.000000 8 C 2.413243 1.386302 0.000000 9 H 3.400920 2.156415 1.081928 0.000000 10 H 2.143213 1.083312 2.145645 2.492194 0.000000 11 H 1.081785 2.156234 3.395832 4.300683 2.476108 12 Br 2.866927 4.168487 4.687091 5.768826 5.010035 13 H 3.389690 3.863363 3.401344 4.286605 4.946625 14 O 5.003156 4.174193 2.788470 2.448881 4.829349 15 H 6.223668 5.872767 4.621583 4.704135 6.765082 16 H 5.252798 5.213671 4.204014 4.630586 6.212014 17 H 5.252798 5.213671 4.204014 4.630586 6.212014 11 12 13 14 15 11 H 0.000000 12 Br 2.969323 0.000000 13 H 4.277274 2.949751 0.000000 14 O 6.063670 6.483848 3.974721 0.000000 15 H 7.292018 6.645093 3.699441 2.482327 0.000000 16 H 6.260966 5.255332 2.405425 3.097399 1.779778 17 H 6.260966 5.255332 2.405425 3.097399 1.779778 16 17 16 H 0.000000 17 H 1.761721 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 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 0.978129 3.339991 0.000000 2 6 0 1.934058 2.164880 0.000000 3 6 0 1.376148 0.770009 0.000000 4 6 0 0.000000 0.523184 0.000000 5 6 0 -0.460277 -0.784710 -0.000000 6 6 0 0.418351 -1.858618 -0.000000 7 6 0 1.788836 -1.608553 -0.000000 8 6 0 2.266897 -0.307288 -0.000000 9 1 0 3.328541 -0.098774 -0.000000 10 1 0 2.480562 -2.442268 -0.000000 11 1 0 0.042188 -2.872896 -0.000000 12 35 0 -2.350226 -1.114136 -0.000000 13 1 0 -0.710219 1.337681 0.000000 14 8 0 3.135400 2.342478 0.000000 15 1 0 1.558629 4.259700 0.000000 16 1 0 0.331073 3.319061 -0.880860 17 1 0 0.331073 3.319061 0.880860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546641 0.4765387 0.3840433 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.4988235226 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 338 RedAO= T EigKep= 2.27D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/406780/Gau-1370158.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000000 -0.000000 0.001493 Ang= 0.17 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') (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') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (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) = -2958.54980297 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0015 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 -0.000070203 -0.000000000 0.000067229 2 6 0.000060508 -0.000000000 -0.000246332 3 6 0.000406197 0.000000000 -0.000023026 4 6 -0.000245690 -0.000000000 -0.000168509 5 6 -0.000015378 0.000000000 0.000395901 6 6 0.000171488 -0.000000000 -0.000255658 7 6 -0.000187236 -0.000000000 0.000056083 8 6 0.000057717 0.000000000 0.000040797 9 1 0.000011074 -0.000000000 -0.000026831 10 1 -0.000001241 -0.000000000 -0.000030520 11 1 -0.000033648 -0.000000000 -0.000026859 12 35 0.000041828 0.000000000 -0.000031407 13 1 0.000058554 0.000000000 0.000081980 14 8 -0.000152467 -0.000000000 -0.000002166 15 1 -0.000017311 -0.000000000 -0.000099302 16 1 -0.000042096 0.000034197 0.000134310 17 1 -0.000042096 -0.000034197 0.000134310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406197 RMS 0.000118396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237792 RMS 0.000077208 Search for a local minimum. Step number 4 out of a maximum of 88 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= -1.81D-05 DEPred=-1.81D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 8.4853D-01 4.2190D-02 Trust test= 9.96D-01 RLast= 1.41D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01289 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.06847 0.07183 0.13935 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16019 Eigenvalues --- 0.16776 0.17315 0.20285 0.22022 0.23791 Eigenvalues --- 0.24204 0.25000 0.25193 0.26366 0.29427 Eigenvalues --- 0.30943 0.34755 0.34813 0.34813 0.34813 Eigenvalues --- 0.34820 0.34863 0.35270 0.38247 0.39092 Eigenvalues --- 0.40937 0.41790 0.42336 0.46350 0.72287 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.89520330D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05458 -0.05458 Iteration 1 RMS(Cart)= 0.00069949 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 6.92D-11 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86260 -0.00024 0.00013 -0.00084 -0.00072 2.86188 R2 2.05524 0.00005 0.00002 0.00014 0.00016 2.05540 R3 2.06580 -0.00004 0.00003 -0.00012 -0.00009 2.06571 R4 2.06580 -0.00004 0.00003 -0.00012 -0.00009 2.06571 R5 2.83895 0.00024 0.00008 0.00085 0.00093 2.83989 R6 2.29488 0.00013 -0.00005 0.00013 0.00009 2.29497 R7 2.64204 -0.00012 -0.00002 -0.00027 -0.00028 2.64176 R8 2.64156 -0.00001 0.00010 -0.00002 0.00008 2.64165 R9 2.62015 0.00013 -0.00002 0.00032 0.00029 2.62044 R10 2.04214 -0.00008 0.00004 -0.00024 -0.00020 2.04195 R11 2.62207 -0.00024 0.00002 -0.00057 -0.00056 2.62151 R12 3.62533 0.00005 0.00012 0.00033 0.00045 3.62579 R13 2.63260 0.00010 0.00014 0.00022 0.00035 2.63295 R14 2.04428 -0.00004 -0.00001 -0.00012 -0.00013 2.04415 R15 2.61973 -0.00010 -0.00003 -0.00024 -0.00028 2.61945 R16 2.04716 -0.00003 0.00003 -0.00009 -0.00006 2.04710 R17 2.04455 -0.00002 0.00007 -0.00008 -0.00001 2.04454 A1 1.89566 0.00018 0.00012 0.00121 0.00132 1.89698 A2 1.93764 -0.00018 0.00010 -0.00112 -0.00102 1.93662 A3 1.93764 -0.00018 0.00010 -0.00112 -0.00102 1.93662 A4 1.90935 0.00000 -0.00004 0.00007 0.00003 1.90937 A5 1.90935 0.00000 -0.00004 0.00007 0.00003 1.90937 A6 1.87399 0.00017 -0.00024 0.00090 0.00065 1.87464 A7 2.07820 0.00002 -0.00031 0.00010 -0.00021 2.07799 A8 2.10693 -0.00010 0.00030 -0.00046 -0.00015 2.10678 A9 2.09805 0.00008 0.00001 0.00036 0.00037 2.09842 A10 2.12875 0.00013 0.00014 0.00055 0.00069 2.12944 A11 2.07022 -0.00015 -0.00015 -0.00057 -0.00072 2.06950 A12 2.08422 0.00001 0.00001 0.00002 0.00003 2.08425 A13 2.08666 -0.00007 -0.00012 -0.00029 -0.00042 2.08624 A14 2.11044 0.00010 0.00010 0.00053 0.00064 2.11107 A15 2.08609 -0.00003 0.00002 -0.00024 -0.00022 2.08587 A16 2.11749 0.00008 0.00021 0.00033 0.00054 2.11803 A17 2.08175 -0.00005 -0.00014 -0.00022 -0.00035 2.08140 A18 2.08394 -0.00003 -0.00007 -0.00012 -0.00019 2.08375 A19 2.07603 -0.00003 -0.00013 -0.00011 -0.00024 2.07579 A20 2.10073 0.00001 0.00009 0.00001 0.00009 2.10083 A21 2.10642 0.00002 0.00004 0.00010 0.00015 2.10656 A22 2.10335 -0.00003 -0.00004 -0.00013 -0.00016 2.10319 A23 2.08290 0.00002 0.00001 0.00006 0.00007 2.08297 A24 2.09693 0.00001 0.00003 0.00007 0.00010 2.09703 A25 2.09863 0.00004 0.00007 0.00018 0.00025 2.09887 A26 2.06775 -0.00004 -0.00014 -0.00021 -0.00035 2.06740 A27 2.11681 -0.00000 0.00007 0.00004 0.00010 2.11691 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04160 0.00001 0.00009 0.00017 0.00026 -1.04135 D4 2.09999 0.00001 0.00009 0.00017 0.00026 2.10024 D5 1.04160 -0.00001 -0.00009 -0.00017 -0.00026 1.04135 D6 -2.09999 -0.00001 -0.00009 -0.00017 -0.00026 -2.10024 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.002439 0.001800 NO RMS Displacement 0.000700 0.001200 YES Predicted change in Energy=-9.475670D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016394 0.000000 0.057781 2 6 0 0.027652 0.000000 1.572181 3 6 0 1.346659 0.000000 2.292346 4 6 0 2.565082 0.000000 1.606975 5 6 0 3.752331 0.000000 2.323432 6 6 0 3.758262 0.000000 3.710663 7 6 0 2.541775 0.000000 4.389957 8 6 0 1.345183 0.000000 3.690245 9 1 0 0.393406 0.000000 4.204712 10 1 0 2.538633 0.000000 5.473230 11 1 0 4.693887 0.000000 4.253540 12 35 0 5.420034 0.000000 1.374690 13 1 0 2.595206 0.000000 0.526843 14 8 0 -1.011847 0.000000 2.200126 15 1 0 -1.016490 -0.000000 -0.283072 16 1 0 0.529033 0.881035 -0.337074 17 1 0 0.529033 -0.881035 -0.337074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514442 0.000000 3 C 2.600555 1.502803 0.000000 4 C 2.982585 2.537668 1.397958 0.000000 5 C 4.369257 3.799686 2.405873 1.386677 0.000000 6 C 5.229257 4.300065 2.797759 2.418508 1.387243 7 C 5.014508 3.776330 2.414181 2.783079 2.394989 8 C 3.867878 2.494410 1.397900 2.414160 2.768130 9 H 4.164034 2.657818 2.136781 3.385914 3.849882 10 H 5.974009 4.639311 3.396885 3.866345 3.375543 11 H 6.283576 5.381768 3.879460 3.396485 2.147519 12 Br 5.561796 5.395997 4.175461 2.864386 1.918683 13 H 2.621124 2.772195 2.162376 1.080552 2.136977 14 O 2.376326 1.214444 2.360308 3.625776 4.765774 15 H 1.087672 2.128896 3.495318 4.049683 5.434659 16 H 1.093129 2.161680 2.891122 2.949753 4.271319 17 H 1.093129 2.161680 2.891122 2.949753 4.271319 6 7 8 9 10 6 C 0.000000 7 C 1.393299 0.000000 8 C 2.413166 1.386156 0.000000 9 H 3.400932 2.156340 1.081922 0.000000 10 H 2.143394 1.083278 2.145544 2.492215 0.000000 11 H 1.081715 2.156431 3.395750 4.300758 2.476442 12 Br 2.866750 4.168478 4.686812 5.768536 5.010040 13 H 3.389603 3.863483 3.401422 4.286565 4.946710 14 O 5.003565 4.174156 2.788556 2.448081 4.828987 15 H 6.224803 5.873537 4.622202 4.704042 6.765642 16 H 5.252459 5.212693 4.202574 4.628438 6.210825 17 H 5.252459 5.212693 4.202574 4.628438 6.210825 11 12 13 14 15 11 H 0.000000 12 Br 2.969018 0.000000 13 H 4.277000 2.949321 0.000000 14 O 6.063984 6.484631 3.976268 0.000000 15 H 7.293096 6.646579 3.701393 2.483203 0.000000 16 H 6.260668 5.256258 2.406584 3.096437 1.779826 17 H 6.260668 5.256258 2.406584 3.096437 1.779826 16 17 16 H 0.000000 17 H 1.762069 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 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 0.982398 3.339570 0.000000 2 6 0 1.936497 2.163462 0.000000 3 6 0 1.376217 0.769007 0.000000 4 6 0 0.000000 0.523419 0.000000 5 6 0 -0.460935 -0.784408 -0.000000 6 6 0 0.416427 -1.858969 -0.000000 7 6 0 1.787287 -1.609919 -0.000000 8 6 0 2.266079 -0.309079 -0.000000 9 1 0 3.327821 -0.101093 -0.000000 10 1 0 2.478409 -2.444090 -0.000000 11 1 0 0.039365 -2.872838 -0.000000 12 35 0 -2.351387 -1.112334 -0.000000 13 1 0 -0.709953 1.338011 0.000000 14 8 0 3.138096 2.339624 0.000000 15 1 0 1.562972 4.259333 0.000000 16 1 0 0.335665 3.318442 -0.881035 17 1 0 0.335665 3.318442 0.881035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9552888 0.4764033 0.3839798 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.4780615138 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 338 RedAO= T EigKep= 2.28D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/406780/Gau-1370158.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000462 Ang= 0.05 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') (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') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (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) = -2958.54980400 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0015 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 0.000001385 -0.000000000 -0.000008956 2 6 0.000010171 -0.000000000 -0.000125616 3 6 0.000092035 0.000000000 -0.000000902 4 6 -0.000147163 -0.000000000 -0.000041377 5 6 0.000058774 0.000000000 0.000105345 6 6 -0.000002914 -0.000000000 -0.000078692 7 6 -0.000034934 -0.000000000 0.000021001 8 6 -0.000017303 -0.000000000 0.000017556 9 1 0.000011641 0.000000000 -0.000006048 10 1 0.000001090 -0.000000000 -0.000009332 11 1 -0.000002120 -0.000000000 0.000002555 12 35 0.000002753 -0.000000000 -0.000010974 13 1 0.000021333 0.000000000 0.000008820 14 8 -0.000000546 0.000000000 0.000063349 15 1 0.000024556 0.000000000 0.000001838 16 1 -0.000009380 0.000017023 0.000030716 17 1 -0.000009380 -0.000017023 0.000030716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147163 RMS 0.000039363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071644 RMS 0.000021485 Search for a local minimum. Step number 5 out of a maximum of 88 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= -1.03D-06 DEPred=-9.48D-07 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-03 DXNew= 8.4853D-01 9.2447D-03 Trust test= 1.09D+00 RLast= 3.08D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01289 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.06914 0.07179 0.12925 Eigenvalues --- 0.15208 0.16000 0.16000 0.16005 0.16013 Eigenvalues --- 0.16093 0.17268 0.20653 0.22004 0.23588 Eigenvalues --- 0.24163 0.24914 0.25030 0.26551 0.28973 Eigenvalues --- 0.32695 0.34774 0.34806 0.34813 0.34813 Eigenvalues --- 0.34847 0.34974 0.35642 0.38246 0.39402 Eigenvalues --- 0.39767 0.41723 0.42158 0.45896 0.71883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.59881456D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21818 -0.22336 0.00518 Iteration 1 RMS(Cart)= 0.00017946 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 3.62D-11 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86188 -0.00006 -0.00017 -0.00007 -0.00024 2.86164 R2 2.05540 -0.00002 0.00003 -0.00010 -0.00007 2.05533 R3 2.06571 -0.00000 -0.00002 0.00001 -0.00001 2.06571 R4 2.06571 -0.00000 -0.00002 0.00001 -0.00001 2.06571 R5 2.83989 -0.00001 0.00020 -0.00014 0.00006 2.83995 R6 2.29497 0.00003 0.00002 0.00002 0.00005 2.29501 R7 2.64176 -0.00007 -0.00006 -0.00014 -0.00020 2.64156 R8 2.64165 0.00000 0.00001 0.00003 0.00004 2.64169 R9 2.62044 0.00006 0.00007 0.00013 0.00020 2.62064 R10 2.04195 -0.00001 -0.00005 0.00001 -0.00003 2.04191 R11 2.62151 -0.00006 -0.00012 -0.00005 -0.00017 2.62134 R12 3.62579 0.00001 0.00009 0.00004 0.00013 3.62591 R13 2.63295 0.00002 0.00006 0.00003 0.00009 2.63305 R14 2.04415 -0.00000 -0.00003 0.00002 -0.00001 2.04414 R15 2.61945 -0.00002 -0.00006 -0.00001 -0.00007 2.61938 R16 2.04710 -0.00001 -0.00002 -0.00001 -0.00003 2.04707 R17 2.04454 -0.00001 -0.00001 -0.00003 -0.00004 2.04449 A1 1.89698 0.00002 0.00028 -0.00006 0.00021 1.89719 A2 1.93662 -0.00004 -0.00023 -0.00008 -0.00031 1.93631 A3 1.93662 -0.00004 -0.00023 -0.00008 -0.00031 1.93631 A4 1.90937 0.00001 0.00001 0.00003 0.00004 1.90941 A5 1.90937 0.00001 0.00001 0.00003 0.00004 1.90941 A6 1.87464 0.00004 0.00017 0.00018 0.00035 1.87499 A7 2.07799 -0.00000 -0.00002 -0.00005 -0.00007 2.07792 A8 2.10678 0.00006 -0.00006 0.00036 0.00029 2.10707 A9 2.09842 -0.00006 0.00008 -0.00031 -0.00023 2.09819 A10 2.12944 -0.00001 0.00014 -0.00010 0.00003 2.12947 A11 2.06950 -0.00003 -0.00014 -0.00002 -0.00016 2.06934 A12 2.08425 0.00003 0.00001 0.00012 0.00013 2.08438 A13 2.08624 -0.00002 -0.00008 -0.00005 -0.00013 2.08611 A14 2.11107 0.00003 0.00013 0.00012 0.00025 2.11132 A15 2.08587 -0.00001 -0.00005 -0.00007 -0.00012 2.08575 A16 2.11803 -0.00000 0.00010 -0.00006 0.00004 2.11807 A17 2.08140 -0.00001 -0.00006 -0.00004 -0.00010 2.08130 A18 2.08375 0.00002 -0.00003 0.00010 0.00006 2.08381 A19 2.07579 0.00001 -0.00004 0.00008 0.00004 2.07584 A20 2.10083 -0.00000 0.00001 -0.00001 -0.00000 2.10082 A21 2.10656 -0.00001 0.00003 -0.00007 -0.00004 2.10652 A22 2.10319 -0.00001 -0.00003 -0.00003 -0.00007 2.10312 A23 2.08297 0.00000 0.00001 0.00000 0.00001 2.08298 A24 2.09703 0.00001 0.00002 0.00003 0.00005 2.09708 A25 2.09887 -0.00001 0.00005 -0.00006 -0.00002 2.09886 A26 2.06740 0.00001 -0.00006 0.00005 -0.00002 2.06738 A27 2.11691 0.00000 0.00002 0.00002 0.00003 2.11695 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04135 -0.00000 0.00005 -0.00006 -0.00001 -1.04136 D4 2.10024 -0.00000 0.00005 -0.00006 -0.00001 2.10023 D5 1.04135 0.00000 -0.00005 0.00006 0.00001 1.04136 D6 -2.10024 0.00000 -0.00005 0.00006 0.00001 -2.10023 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000749 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-7.994070D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 -DE/DX = -0.0001 ! ! R2 R(1,15) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5028 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2144 -DE/DX = 0.0 ! ! R7 R(3,4) 1.398 -DE/DX = -0.0001 ! ! R8 R(3,8) 1.3979 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3867 -DE/DX = 0.0001 ! ! R10 R(4,13) 1.0806 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3872 -DE/DX = -0.0001 ! ! R12 R(5,12) 1.9187 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3933 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0817 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3862 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,15) 108.6889 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.9602 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.9602 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.399 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.399 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.409 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.06 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.7096 -DE/DX = 0.0001 ! ! A9 A(3,2,14) 120.2304 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 122.0079 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.5736 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.4185 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.5327 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.9556 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.5118 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.3542 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.2555 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.3903 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.9343 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.3685 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.6972 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.5037 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.3454 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.1509 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.2566 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.4532 -DE/DX = 0.0 ! ! A27 A(7,8,9) 121.2902 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -59.6648 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 120.3352 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 59.6648 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -120.3352 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016394 0.000000 0.057781 2 6 0 0.027652 0.000000 1.572181 3 6 0 1.346659 0.000000 2.292346 4 6 0 2.565082 0.000000 1.606975 5 6 0 3.752331 0.000000 2.323432 6 6 0 3.758262 0.000000 3.710663 7 6 0 2.541775 0.000000 4.389957 8 6 0 1.345183 0.000000 3.690245 9 1 0 0.393406 0.000000 4.204712 10 1 0 2.538633 0.000000 5.473230 11 1 0 4.693887 0.000000 4.253540 12 35 0 5.420034 0.000000 1.374690 13 1 0 2.595206 0.000000 0.526843 14 8 0 -1.011847 0.000000 2.200126 15 1 0 -1.016490 -0.000000 -0.283072 16 1 0 0.529033 0.881035 -0.337074 17 1 0 0.529033 -0.881035 -0.337074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514442 0.000000 3 C 2.600555 1.502803 0.000000 4 C 2.982585 2.537668 1.397958 0.000000 5 C 4.369257 3.799686 2.405873 1.386677 0.000000 6 C 5.229257 4.300065 2.797759 2.418508 1.387243 7 C 5.014508 3.776330 2.414181 2.783079 2.394989 8 C 3.867878 2.494410 1.397900 2.414160 2.768130 9 H 4.164034 2.657818 2.136781 3.385914 3.849882 10 H 5.974009 4.639311 3.396885 3.866345 3.375543 11 H 6.283576 5.381768 3.879460 3.396485 2.147519 12 Br 5.561796 5.395997 4.175461 2.864386 1.918683 13 H 2.621124 2.772195 2.162376 1.080552 2.136977 14 O 2.376326 1.214444 2.360308 3.625776 4.765774 15 H 1.087672 2.128896 3.495318 4.049683 5.434659 16 H 1.093129 2.161680 2.891122 2.949753 4.271319 17 H 1.093129 2.161680 2.891122 2.949753 4.271319 6 7 8 9 10 6 C 0.000000 7 C 1.393299 0.000000 8 C 2.413166 1.386156 0.000000 9 H 3.400932 2.156340 1.081922 0.000000 10 H 2.143394 1.083278 2.145544 2.492215 0.000000 11 H 1.081715 2.156431 3.395750 4.300758 2.476442 12 Br 2.866750 4.168478 4.686812 5.768536 5.010040 13 H 3.389603 3.863483 3.401422 4.286565 4.946710 14 O 5.003565 4.174156 2.788556 2.448081 4.828987 15 H 6.224803 5.873537 4.622202 4.704042 6.765642 16 H 5.252459 5.212693 4.202574 4.628438 6.210825 17 H 5.252459 5.212693 4.202574 4.628438 6.210825 11 12 13 14 15 11 H 0.000000 12 Br 2.969018 0.000000 13 H 4.277000 2.949321 0.000000 14 O 6.063984 6.484631 3.976268 0.000000 15 H 7.293096 6.646579 3.701393 2.483203 0.000000 16 H 6.260668 5.256258 2.406584 3.096437 1.779826 17 H 6.260668 5.256258 2.406584 3.096437 1.779826 16 17 16 H 0.000000 17 H 1.762069 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 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 0.982398 3.339570 0.000000 2 6 0 1.936497 2.163462 0.000000 3 6 0 1.376217 0.769007 0.000000 4 6 0 0.000000 0.523419 0.000000 5 6 0 -0.460935 -0.784408 -0.000000 6 6 0 0.416427 -1.858969 -0.000000 7 6 0 1.787287 -1.609919 0.000000 8 6 0 2.266079 -0.309079 0.000000 9 1 0 3.327821 -0.101093 0.000000 10 1 0 2.478409 -2.444090 -0.000000 11 1 0 0.039365 -2.872838 -0.000000 12 35 0 -2.351387 -1.112334 -0.000000 13 1 0 -0.709953 1.338011 0.000000 14 8 0 3.138096 2.339624 0.000000 15 1 0 1.562972 4.259333 0.000000 16 1 0 0.335665 3.318442 -0.881035 17 1 0 0.335665 3.318442 0.881035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9552888 0.4764033 0.3839798 ********************************************************************** 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') (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') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (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 -- -482.82934 -62.48355 -56.30342 -56.29948 -56.29939 Alpha occ. eigenvalues -- -19.12354 -10.27581 -10.24926 -10.20828 -10.20673 Alpha occ. eigenvalues -- -10.20652 -10.20094 -10.19650 -10.18421 -8.70198 Alpha occ. eigenvalues -- -6.53311 -6.52049 -6.52026 -2.64347 -2.63976 Alpha occ. eigenvalues -- -2.63965 -2.62957 -2.62954 -1.05833 -0.89891 Alpha occ. eigenvalues -- -0.82461 -0.79571 -0.75050 -0.74735 -0.65700 Alpha occ. eigenvalues -- -0.62488 -0.56258 -0.53413 -0.49828 -0.48099 Alpha occ. eigenvalues -- -0.46694 -0.46093 -0.43910 -0.43518 -0.41158 Alpha occ. eigenvalues -- -0.41024 -0.38672 -0.37825 -0.37033 -0.32905 Alpha occ. eigenvalues -- -0.30536 -0.28685 -0.26957 -0.26333 Alpha virt. eigenvalues -- -0.08055 -0.04055 -0.02728 -0.00626 0.00779 Alpha virt. eigenvalues -- 0.00937 0.01904 0.03256 0.03623 0.03729 Alpha virt. eigenvalues -- 0.04624 0.05629 0.06133 0.06338 0.06688 Alpha virt. eigenvalues -- 0.07447 0.08584 0.09258 0.09993 0.10041 Alpha virt. eigenvalues -- 0.10310 0.11663 0.12290 0.13128 0.13319 Alpha virt. eigenvalues -- 0.14463 0.14874 0.14955 0.15536 0.15800 Alpha virt. eigenvalues -- 0.16802 0.16899 0.16944 0.18628 0.19089 Alpha virt. eigenvalues -- 0.19972 0.20148 0.21473 0.21555 0.21796 Alpha virt. eigenvalues -- 0.22310 0.22668 0.23763 0.24186 0.25224 Alpha virt. eigenvalues -- 0.25602 0.26149 0.27026 0.27979 0.29275 Alpha virt. eigenvalues -- 0.29325 0.30119 0.30847 0.32006 0.32661 Alpha virt. eigenvalues -- 0.32877 0.33837 0.35169 0.37309 0.39131 Alpha virt. eigenvalues -- 0.39996 0.40889 0.41492 0.41813 0.43009 Alpha virt. eigenvalues -- 0.44730 0.46344 0.47374 0.49865 0.49872 Alpha virt. eigenvalues -- 0.50182 0.52038 0.52236 0.53021 0.54104 Alpha virt. eigenvalues -- 0.54409 0.55279 0.56045 0.56729 0.58763 Alpha virt. eigenvalues -- 0.59187 0.59964 0.60548 0.61306 0.62085 Alpha virt. eigenvalues -- 0.62785 0.64369 0.65377 0.65579 0.67727 Alpha virt. eigenvalues -- 0.68119 0.68315 0.68797 0.70530 0.72348 Alpha virt. eigenvalues -- 0.73476 0.74586 0.76171 0.77031 0.78155 Alpha virt. eigenvalues -- 0.79380 0.80063 0.80673 0.81362 0.81796 Alpha virt. eigenvalues -- 0.82934 0.84120 0.86722 0.88613 0.88940 Alpha virt. eigenvalues -- 0.90607 0.93578 0.98878 0.99644 1.00329 Alpha virt. eigenvalues -- 1.03121 1.04864 1.05444 1.09275 1.10397 Alpha virt. eigenvalues -- 1.10598 1.12998 1.13811 1.15586 1.16188 Alpha virt. eigenvalues -- 1.17136 1.19359 1.20855 1.22550 1.24257 Alpha virt. eigenvalues -- 1.26427 1.28804 1.29144 1.29385 1.31126 Alpha virt. eigenvalues -- 1.31740 1.31776 1.33142 1.34737 1.39644 Alpha virt. eigenvalues -- 1.43762 1.45633 1.48021 1.50426 1.52749 Alpha virt. eigenvalues -- 1.53874 1.57382 1.59822 1.63314 1.65837 Alpha virt. eigenvalues -- 1.68296 1.69699 1.70068 1.75065 1.77600 Alpha virt. eigenvalues -- 1.79424 1.81444 1.82301 1.84241 1.88248 Alpha virt. eigenvalues -- 1.88725 1.92545 1.93998 1.96171 1.97064 Alpha virt. eigenvalues -- 1.97989 2.01785 2.10170 2.11182 2.13775 Alpha virt. eigenvalues -- 2.18587 2.22135 2.23594 2.24106 2.27210 Alpha virt. eigenvalues -- 2.30957 2.34194 2.36918 2.40203 2.45839 Alpha virt. eigenvalues -- 2.48165 2.54564 2.57267 2.60688 2.62215 Alpha virt. eigenvalues -- 2.63478 2.63726 2.69968 2.72245 2.73767 Alpha virt. eigenvalues -- 2.76024 2.78264 2.79068 2.79766 2.81275 Alpha virt. eigenvalues -- 2.82301 2.85758 2.91804 2.95973 2.99990 Alpha virt. eigenvalues -- 3.04301 3.06529 3.07936 3.08310 3.13021 Alpha virt. eigenvalues -- 3.13385 3.16594 3.18475 3.18831 3.26116 Alpha virt. eigenvalues -- 3.26161 3.27937 3.30553 3.32282 3.33298 Alpha virt. eigenvalues -- 3.34807 3.37228 3.37730 3.39945 3.43040 Alpha virt. eigenvalues -- 3.44947 3.45633 3.47606 3.50414 3.52747 Alpha virt. eigenvalues -- 3.55164 3.55842 3.56904 3.58026 3.59915 Alpha virt. eigenvalues -- 3.60158 3.62073 3.64601 3.65988 3.66848 Alpha virt. eigenvalues -- 3.72407 3.75500 3.76788 3.78052 3.85470 Alpha virt. eigenvalues -- 3.87366 3.89122 3.90527 3.92300 3.96680 Alpha virt. eigenvalues -- 4.01957 4.06931 4.11588 4.15028 4.18637 Alpha virt. eigenvalues -- 4.29156 4.36019 4.46175 4.56036 4.64767 Alpha virt. eigenvalues -- 4.76537 4.88884 5.07097 5.26239 5.38981 Alpha virt. eigenvalues -- 6.04325 6.18549 6.23728 6.24407 6.40304 Alpha virt. eigenvalues -- 6.41892 6.80737 6.86738 6.97562 7.04391 Alpha virt. eigenvalues -- 7.24243 7.28924 7.55588 7.68849 7.86694 Alpha virt. eigenvalues -- 23.62383 23.92407 23.98497 23.99465 24.07055 Alpha virt. eigenvalues -- 24.10103 24.13651 24.17805 48.10859 50.04244 Alpha virt. eigenvalues -- 289.76354 289.89835 290.096251020.94864 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.616272 -0.295007 0.163418 -0.081131 0.004431 -0.029366 2 C -0.295007 6.621096 -1.383463 0.804386 0.112310 0.209699 3 C 0.163418 -1.383463 7.415590 -0.859356 -0.180245 -0.304216 4 C -0.081131 0.804386 -0.859356 9.958539 -1.448143 -0.560643 5 C 0.004431 0.112310 -0.180245 -1.448143 7.253619 0.146430 6 C -0.029366 0.209699 -0.304216 -0.560643 0.146430 6.746407 7 C -0.002359 0.026861 -0.062069 -0.421158 0.315315 -0.060723 8 C -0.071574 -0.624078 0.445796 -0.789905 -0.279091 -0.239064 9 H 0.004649 0.002238 -0.068368 0.002111 -0.002843 0.029084 10 H 0.000022 0.001720 0.023471 -0.000913 0.019259 -0.059986 11 H 0.000220 -0.000294 -0.009440 0.011341 -0.101179 0.464129 12 Br 0.003227 -0.008324 0.064909 0.095735 -0.171876 0.075572 13 H -0.013502 0.013773 -0.084752 0.433124 -0.045221 -0.000967 14 O -0.010176 0.265829 -0.067850 -0.172446 0.020583 -0.009136 15 H 0.433092 -0.040767 -0.007751 -0.003899 -0.001732 -0.000537 16 H 0.388614 -0.024702 -0.008487 -0.008661 0.010350 0.001063 17 H 0.388614 -0.024702 -0.008487 -0.008661 0.010350 0.001063 7 8 9 10 11 12 1 C -0.002359 -0.071574 0.004649 0.000022 0.000220 0.003227 2 C 0.026861 -0.624078 0.002238 0.001720 -0.000294 -0.008324 3 C -0.062069 0.445796 -0.068368 0.023471 -0.009440 0.064909 4 C -0.421158 -0.789905 0.002111 -0.000913 0.011341 0.095735 5 C 0.315315 -0.279091 -0.002843 0.019259 -0.101179 -0.171876 6 C -0.060723 -0.239064 0.029084 -0.059986 0.464129 0.075572 7 C 5.912409 0.082529 -0.076971 0.434244 -0.057914 0.055861 8 C 0.082529 6.900511 0.449785 -0.079918 0.031611 0.009504 9 H -0.076971 0.449785 0.526522 -0.005029 -0.000315 -0.000168 10 H 0.434244 -0.079918 -0.005029 0.575081 -0.005592 -0.000236 11 H -0.057914 0.031611 -0.000315 -0.005592 0.551855 -0.005301 12 Br 0.055861 0.009504 -0.000168 -0.000236 -0.005301 34.940546 13 H -0.002558 0.025479 -0.000350 0.000079 0.000012 -0.004035 14 O 0.041766 0.098895 0.008561 0.000213 -0.000006 0.000225 15 H 0.001990 -0.000981 -0.000023 -0.000001 -0.000000 -0.000077 16 H -0.000416 0.007739 0.000001 -0.000000 -0.000000 -0.000072 17 H -0.000416 0.007739 0.000001 -0.000000 -0.000000 -0.000072 13 14 15 16 17 1 C -0.013502 -0.010176 0.433092 0.388614 0.388614 2 C 0.013773 0.265829 -0.040767 -0.024702 -0.024702 3 C -0.084752 -0.067850 -0.007751 -0.008487 -0.008487 4 C 0.433124 -0.172446 -0.003899 -0.008661 -0.008661 5 C -0.045221 0.020583 -0.001732 0.010350 0.010350 6 C -0.000967 -0.009136 -0.000537 0.001063 0.001063 7 C -0.002558 0.041766 0.001990 -0.000416 -0.000416 8 C 0.025479 0.098895 -0.000981 0.007739 0.007739 9 H -0.000350 0.008561 -0.000023 0.000001 0.000001 10 H 0.000079 0.000213 -0.000001 -0.000000 -0.000000 11 H 0.000012 -0.000006 -0.000000 -0.000000 -0.000000 12 Br -0.004035 0.000225 -0.000077 -0.000072 -0.000072 13 H 0.552902 0.000105 0.000050 -0.000877 -0.000877 14 O 0.000105 8.268834 0.004397 0.002294 0.002294 15 H 0.000050 0.004397 0.504696 -0.020986 -0.020986 16 H -0.000877 0.002294 -0.020986 0.544362 -0.033536 17 H -0.000877 0.002294 -0.020986 -0.033536 0.544362 Mulliken charges: 1 1 C -0.499445 2 C 0.343427 3 C 0.931301 4 C -0.950320 5 C 0.337683 6 C -0.408808 7 C -0.186391 8 C 0.025023 9 H 0.131114 10 H 0.097586 11 H 0.120875 12 Br -0.055416 13 H 0.127613 14 O -0.454384 15 H 0.153515 16 H 0.143314 17 H 0.143314 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059303 2 C 0.343427 3 C 0.931301 4 C -0.822707 5 C 0.337683 6 C -0.287934 7 C -0.088805 8 C 0.156137 12 Br -0.055416 14 O -0.454384 Electronic spatial extent (au): = 2557.2595 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1835 Y= -0.6795 Z= -0.0000 Tot= 1.3647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.5042 YY= -65.7100 ZZ= -73.1914 XY= -10.3612 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.0356 YY= 7.7585 ZZ= 0.2771 XY= -10.3612 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -105.6780 YYY= -29.7780 ZZZ= -0.0000 XYY= -33.1788 XXY= -47.3692 XXZ= 0.0000 XZZ= -23.1670 YZZ= -4.1672 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1676.5301 YYYY= -1290.6536 ZZZZ= -90.8612 XXXY= -473.4230 XXXZ= -0.0000 YYYX= -386.8676 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -563.6996 XXZZ= -288.2012 YYZZ= -245.7383 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -111.4485 N-N= 6.954780615138D+02 E-N=-8.438541213822D+03 KE= 2.954146612116D+03 Symmetry A' KE= 2.565550453942D+03 Symmetry A" KE= 3.885961581744D+02 B after Tr= 0.013960 0.000000 -0.010994 Rot= 1.000000 -0.000000 -0.000190 0.000000 Ang= -0.02 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 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,6,A8,5,D7,0 H,6,B10,5,A9,4,D8,0 Br,5,B11,4,A10,3,D9,0 H,4,B12,3,A11,8,D10,0 O,2,B13,1,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.51444234 B2=1.50280265 B3=1.39795811 B4=1.38667674 B5=1.38724333 B6=1.3932991 B7=1.39790041 B8=1.08192151 B9=1.08327794 B10=1.08171521 B11=1.91868297 B12=1.08055218 B13=1.21444401 B14=1.08767155 B15=1.09312914 B16=1.09312914 A1=119.06004849 A2=122.0078636 A3=119.53268789 A4=121.35423979 A5=118.93427373 A6=119.41854074 A7=118.45318976 A8=119.34538897 A9=120.3685093 A10=119.25550795 A11=120.95555923 A12=120.70957813 A13=108.68888621 A14=110.96018605 A15=110.96018605 D1=0. D2=180. D3=0. D4=0. D5=0. D6=180. D7=180. D8=180. D9=180. D10=180. D11=180. D12=180. D13=-59.6648463 D14=59.6648463 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C8H7Br1O1\ANZOVINO\21-S ep-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C8H7OBr 3'-bromoacetphenon e conf 1\\0,1\C,0.0163940671,0.0000000002,0.0577806439\C,0.0276524455, 0.0000000066,1.5721811366\C,1.3466591175,0.0000000178,2.292345838\C,2. 5650819102,0.0000000224,1.6069753005\C,3.7523314999,0.0000000328,2.323 4324196\C,3.7582623687,0.0000000386,3.7106630694\C,2.5417745066,0.0000 00034,4.3899565667\C,1.3451827592,0.0000000237,3.6902454714\H,0.393406 2934,0.00000002,4.2047119126\H,2.5386329936,0.0000000385,5.473229953\H ,4.6938867389,0.0000000467,4.2535395119\Br,5.4200339122,0.0000000391,1 .374689564\H,2.5952061344,0.0000000181,0.5268431118\O,-1.0118469,0.000 0000028,2.2001264798\H,-1.0164896748,-0.0000000077,-0.2830720903\H,0.5 290332755,0.8810345205,-0.3370744443\H,0.5290332863,-0.8810345172,-0.3 370744368\\Version=ES64L-G16RevC.01\State=1-A'\HF=-2958.549804\RMSD=3. 733e-09\RMSF=3.936e-05\Dipole=0.5293703,0.,-0.0896898\Quadrupole=-8.78 86557,0.2060344,8.5826213,0.,4.2862859,0.\PG=CS [SG(C8H5Br1O1),X(H2)]\ \@ The archive entry for this job was punched. FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 27 minutes 8.8 seconds. Elapsed time: 0 days 0 hours 27 minutes 12.8 seconds. File lengths (MBytes): RWF= 74 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 21 11:37:00 2026. 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-1704971/406780/Gau-1370158.chk" ---------------------------------- C8H7OBr 3'-bromoacetphenone conf 1 ---------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0163940671,0.0000000002,0.0577806439 C,0,0.0276524455,0.0000000066,1.5721811366 C,0,1.3466591175,0.0000000178,2.292345838 C,0,2.5650819102,0.0000000224,1.6069753005 C,0,3.7523314999,0.0000000328,2.3234324196 C,0,3.7582623687,0.0000000386,3.7106630694 C,0,2.5417745066,0.000000034,4.3899565667 C,0,1.3451827592,0.0000000237,3.6902454714 H,0,0.3934062934,0.00000002,4.2047119126 H,0,2.5386329936,0.0000000385,5.473229953 H,0,4.6938867389,0.0000000467,4.2535395119 Br,0,5.4200339122,0.0000000391,1.374689564 H,0,2.5952061344,0.0000000181,0.5268431118 O,0,-1.0118469,0.0000000028,2.2001264798 H,0,-1.0164896748,-0.0000000077,-0.2830720903 H,0,0.5290332755,0.8810345205,-0.3370744443 H,0,0.5290332863,-0.8810345172,-0.3370744368 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0877 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0931 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0931 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5028 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2144 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.398 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.3979 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3867 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0806 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3872 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.9187 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3933 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0817 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3862 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0819 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 108.6889 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 110.9602 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.9602 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 109.399 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 109.399 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 107.409 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.06 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 120.7096 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 120.2304 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.0079 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.5736 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.4185 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.5327 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 120.9556 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 119.5118 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.3542 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.2555 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 119.3903 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 118.9343 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.3685 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.6972 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.5037 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 119.3454 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 120.1509 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.2566 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 118.4532 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 121.2902 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -59.6648 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,14) 120.3352 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 59.6648 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,14) -120.3352 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(14,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D10 D(14,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D13 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,13) 180.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) 180.0 calculate D2E/DX2 analytically ! ! D21 D(13,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D22 D(13,4,5,12) 0.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,11) 180.0 calculate D2E/DX2 analytically ! ! D25 D(12,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D29 D(11,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D30 D(11,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D34 D(10,7,8,9) 0.0 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 0.016394 0.000000 0.057781 2 6 0 0.027652 0.000000 1.572181 3 6 0 1.346659 0.000000 2.292346 4 6 0 2.565082 0.000000 1.606975 5 6 0 3.752331 0.000000 2.323432 6 6 0 3.758262 0.000000 3.710663 7 6 0 2.541775 0.000000 4.389957 8 6 0 1.345183 0.000000 3.690245 9 1 0 0.393406 0.000000 4.204712 10 1 0 2.538633 0.000000 5.473230 11 1 0 4.693887 0.000000 4.253540 12 35 0 5.420034 0.000000 1.374690 13 1 0 2.595206 0.000000 0.526843 14 8 0 -1.011847 0.000000 2.200126 15 1 0 -1.016490 -0.000000 -0.283072 16 1 0 0.529033 0.881035 -0.337074 17 1 0 0.529033 -0.881035 -0.337074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514442 0.000000 3 C 2.600555 1.502803 0.000000 4 C 2.982585 2.537668 1.397958 0.000000 5 C 4.369257 3.799686 2.405873 1.386677 0.000000 6 C 5.229257 4.300065 2.797759 2.418508 1.387243 7 C 5.014508 3.776330 2.414181 2.783079 2.394989 8 C 3.867878 2.494410 1.397900 2.414160 2.768130 9 H 4.164034 2.657818 2.136781 3.385914 3.849882 10 H 5.974009 4.639311 3.396885 3.866345 3.375543 11 H 6.283576 5.381768 3.879460 3.396485 2.147519 12 Br 5.561796 5.395997 4.175461 2.864386 1.918683 13 H 2.621124 2.772195 2.162376 1.080552 2.136977 14 O 2.376326 1.214444 2.360308 3.625776 4.765774 15 H 1.087672 2.128896 3.495318 4.049683 5.434659 16 H 1.093129 2.161680 2.891122 2.949753 4.271319 17 H 1.093129 2.161680 2.891122 2.949753 4.271319 6 7 8 9 10 6 C 0.000000 7 C 1.393299 0.000000 8 C 2.413166 1.386156 0.000000 9 H 3.400932 2.156340 1.081922 0.000000 10 H 2.143394 1.083278 2.145544 2.492215 0.000000 11 H 1.081715 2.156431 3.395750 4.300758 2.476442 12 Br 2.866750 4.168478 4.686812 5.768536 5.010040 13 H 3.389603 3.863483 3.401422 4.286565 4.946710 14 O 5.003565 4.174156 2.788556 2.448081 4.828987 15 H 6.224803 5.873537 4.622202 4.704042 6.765642 16 H 5.252459 5.212693 4.202574 4.628438 6.210825 17 H 5.252459 5.212693 4.202574 4.628438 6.210825 11 12 13 14 15 11 H 0.000000 12 Br 2.969018 0.000000 13 H 4.277000 2.949321 0.000000 14 O 6.063984 6.484631 3.976268 0.000000 15 H 7.293096 6.646579 3.701393 2.483203 0.000000 16 H 6.260668 5.256258 2.406584 3.096437 1.779826 17 H 6.260668 5.256258 2.406584 3.096437 1.779826 16 17 16 H 0.000000 17 H 1.762069 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 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 0.982398 3.339570 0.000000 2 6 0 1.936497 2.163462 0.000000 3 6 0 1.376217 0.769007 0.000000 4 6 0 0.000000 0.523419 0.000000 5 6 0 -0.460935 -0.784408 -0.000000 6 6 0 0.416427 -1.858969 -0.000000 7 6 0 1.787287 -1.609919 -0.000000 8 6 0 2.266079 -0.309079 -0.000000 9 1 0 3.327821 -0.101093 0.000000 10 1 0 2.478409 -2.444090 -0.000000 11 1 0 0.039365 -2.872838 -0.000000 12 35 0 -2.351387 -1.112334 -0.000000 13 1 0 -0.709953 1.338011 0.000000 14 8 0 3.138096 2.339624 0.000000 15 1 0 1.562972 4.259333 0.000000 16 1 0 0.335665 3.318442 -0.881035 17 1 0 0.335665 3.318442 0.881035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9552888 0.4764033 0.3839798 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.4780615138 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 338 RedAO= T EigKep= 2.28D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/406780/Gau-1370158.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') (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') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (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) = -2958.54980400 A.U. after 1 cycles NFock= 1 Conv=0.45D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 338 NBasis= 338 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 338 NOA= 49 NOB= 49 NVA= 289 NVB= 289 **** Warning!!: The largest alpha MO coefficient is 0.18313072D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 51. 51 vectors produced by pass 0 Test12= 2.78D-14 1.96D-09 XBig12= 1.85D+02 6.26D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.78D-14 1.96D-09 XBig12= 4.57D+01 1.21D+00. 51 vectors produced by pass 2 Test12= 2.78D-14 1.96D-09 XBig12= 7.85D-01 1.17D-01. 51 vectors produced by pass 3 Test12= 2.78D-14 1.96D-09 XBig12= 9.77D-03 1.11D-02. 51 vectors produced by pass 4 Test12= 2.78D-14 1.96D-09 XBig12= 4.56D-05 6.92D-04. 49 vectors produced by pass 5 Test12= 2.78D-14 1.96D-09 XBig12= 1.00D-07 3.25D-05. 23 vectors produced by pass 6 Test12= 2.78D-14 1.96D-09 XBig12= 1.59D-10 1.12D-06. 3 vectors produced by pass 7 Test12= 2.78D-14 1.96D-09 XBig12= 2.60D-13 4.44D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 330 with 51 vectors. Isotropic polarizability for W= 0.000000 119.42 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') (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') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (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 -- -482.82934 -62.48355 -56.30342 -56.29948 -56.29939 Alpha occ. eigenvalues -- -19.12354 -10.27581 -10.24926 -10.20828 -10.20673 Alpha occ. eigenvalues -- -10.20652 -10.20094 -10.19650 -10.18421 -8.70198 Alpha occ. eigenvalues -- -6.53311 -6.52049 -6.52026 -2.64347 -2.63976 Alpha occ. eigenvalues -- -2.63965 -2.62957 -2.62954 -1.05833 -0.89891 Alpha occ. eigenvalues -- -0.82461 -0.79571 -0.75050 -0.74735 -0.65700 Alpha occ. eigenvalues -- -0.62488 -0.56258 -0.53413 -0.49828 -0.48099 Alpha occ. eigenvalues -- -0.46694 -0.46093 -0.43910 -0.43518 -0.41158 Alpha occ. eigenvalues -- -0.41024 -0.38672 -0.37825 -0.37033 -0.32905 Alpha occ. eigenvalues -- -0.30536 -0.28685 -0.26957 -0.26333 Alpha virt. eigenvalues -- -0.08055 -0.04055 -0.02728 -0.00626 0.00779 Alpha virt. eigenvalues -- 0.00937 0.01904 0.03256 0.03623 0.03729 Alpha virt. eigenvalues -- 0.04624 0.05629 0.06133 0.06338 0.06688 Alpha virt. eigenvalues -- 0.07447 0.08584 0.09258 0.09993 0.10041 Alpha virt. eigenvalues -- 0.10310 0.11663 0.12290 0.13128 0.13319 Alpha virt. eigenvalues -- 0.14463 0.14874 0.14955 0.15536 0.15800 Alpha virt. eigenvalues -- 0.16802 0.16899 0.16944 0.18628 0.19089 Alpha virt. eigenvalues -- 0.19972 0.20148 0.21473 0.21555 0.21796 Alpha virt. eigenvalues -- 0.22310 0.22668 0.23763 0.24186 0.25224 Alpha virt. eigenvalues -- 0.25602 0.26149 0.27026 0.27979 0.29275 Alpha virt. eigenvalues -- 0.29325 0.30119 0.30847 0.32006 0.32661 Alpha virt. eigenvalues -- 0.32877 0.33837 0.35169 0.37309 0.39131 Alpha virt. eigenvalues -- 0.39996 0.40889 0.41492 0.41813 0.43009 Alpha virt. eigenvalues -- 0.44730 0.46344 0.47374 0.49865 0.49872 Alpha virt. eigenvalues -- 0.50182 0.52038 0.52236 0.53021 0.54104 Alpha virt. eigenvalues -- 0.54409 0.55279 0.56045 0.56729 0.58763 Alpha virt. eigenvalues -- 0.59187 0.59964 0.60548 0.61306 0.62085 Alpha virt. eigenvalues -- 0.62785 0.64369 0.65377 0.65579 0.67727 Alpha virt. eigenvalues -- 0.68119 0.68315 0.68797 0.70530 0.72348 Alpha virt. eigenvalues -- 0.73476 0.74586 0.76171 0.77031 0.78155 Alpha virt. eigenvalues -- 0.79380 0.80063 0.80673 0.81362 0.81796 Alpha virt. eigenvalues -- 0.82934 0.84120 0.86722 0.88613 0.88940 Alpha virt. eigenvalues -- 0.90607 0.93578 0.98878 0.99644 1.00329 Alpha virt. eigenvalues -- 1.03121 1.04864 1.05444 1.09275 1.10397 Alpha virt. eigenvalues -- 1.10598 1.12998 1.13811 1.15586 1.16188 Alpha virt. eigenvalues -- 1.17136 1.19359 1.20855 1.22550 1.24257 Alpha virt. eigenvalues -- 1.26427 1.28804 1.29144 1.29385 1.31126 Alpha virt. eigenvalues -- 1.31740 1.31776 1.33142 1.34737 1.39644 Alpha virt. eigenvalues -- 1.43762 1.45633 1.48021 1.50426 1.52749 Alpha virt. eigenvalues -- 1.53874 1.57382 1.59822 1.63314 1.65837 Alpha virt. eigenvalues -- 1.68296 1.69699 1.70068 1.75065 1.77600 Alpha virt. eigenvalues -- 1.79424 1.81444 1.82301 1.84241 1.88248 Alpha virt. eigenvalues -- 1.88725 1.92545 1.93998 1.96171 1.97064 Alpha virt. eigenvalues -- 1.97989 2.01785 2.10170 2.11182 2.13775 Alpha virt. eigenvalues -- 2.18587 2.22135 2.23594 2.24106 2.27210 Alpha virt. eigenvalues -- 2.30957 2.34194 2.36918 2.40203 2.45839 Alpha virt. eigenvalues -- 2.48165 2.54564 2.57267 2.60688 2.62215 Alpha virt. eigenvalues -- 2.63478 2.63726 2.69968 2.72245 2.73767 Alpha virt. eigenvalues -- 2.76024 2.78264 2.79068 2.79766 2.81275 Alpha virt. eigenvalues -- 2.82301 2.85758 2.91804 2.95973 2.99990 Alpha virt. eigenvalues -- 3.04301 3.06529 3.07936 3.08310 3.13021 Alpha virt. eigenvalues -- 3.13385 3.16594 3.18475 3.18831 3.26116 Alpha virt. eigenvalues -- 3.26161 3.27937 3.30553 3.32282 3.33298 Alpha virt. eigenvalues -- 3.34807 3.37228 3.37730 3.39945 3.43040 Alpha virt. eigenvalues -- 3.44947 3.45633 3.47606 3.50414 3.52747 Alpha virt. eigenvalues -- 3.55164 3.55842 3.56904 3.58026 3.59915 Alpha virt. eigenvalues -- 3.60158 3.62073 3.64601 3.65988 3.66848 Alpha virt. eigenvalues -- 3.72407 3.75500 3.76788 3.78052 3.85470 Alpha virt. eigenvalues -- 3.87366 3.89122 3.90527 3.92300 3.96680 Alpha virt. eigenvalues -- 4.01957 4.06931 4.11588 4.15028 4.18637 Alpha virt. eigenvalues -- 4.29156 4.36019 4.46175 4.56036 4.64767 Alpha virt. eigenvalues -- 4.76537 4.88884 5.07097 5.26239 5.38981 Alpha virt. eigenvalues -- 6.04325 6.18549 6.23728 6.24407 6.40304 Alpha virt. eigenvalues -- 6.41892 6.80737 6.86738 6.97562 7.04391 Alpha virt. eigenvalues -- 7.24243 7.28924 7.55588 7.68849 7.86694 Alpha virt. eigenvalues -- 23.62383 23.92407 23.98497 23.99465 24.07055 Alpha virt. eigenvalues -- 24.10103 24.13651 24.17805 48.10859 50.04244 Alpha virt. eigenvalues -- 289.76354 289.89835 290.096251020.94864 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.616272 -0.295007 0.163418 -0.081131 0.004431 -0.029366 2 C -0.295007 6.621096 -1.383464 0.804386 0.112310 0.209699 3 C 0.163418 -1.383464 7.415590 -0.859356 -0.180245 -0.304216 4 C -0.081131 0.804386 -0.859356 9.958540 -1.448143 -0.560644 5 C 0.004431 0.112310 -0.180245 -1.448143 7.253620 0.146430 6 C -0.029366 0.209699 -0.304216 -0.560644 0.146430 6.746408 7 C -0.002359 0.026860 -0.062069 -0.421158 0.315315 -0.060723 8 C -0.071574 -0.624078 0.445796 -0.789905 -0.279091 -0.239064 9 H 0.004649 0.002238 -0.068368 0.002111 -0.002843 0.029084 10 H 0.000022 0.001720 0.023471 -0.000913 0.019259 -0.059986 11 H 0.000220 -0.000294 -0.009440 0.011341 -0.101179 0.464129 12 Br 0.003227 -0.008324 0.064909 0.095735 -0.171876 0.075572 13 H -0.013502 0.013773 -0.084751 0.433124 -0.045221 -0.000967 14 O -0.010176 0.265829 -0.067850 -0.172446 0.020583 -0.009136 15 H 0.433092 -0.040767 -0.007751 -0.003899 -0.001732 -0.000537 16 H 0.388614 -0.024702 -0.008487 -0.008661 0.010350 0.001063 17 H 0.388614 -0.024702 -0.008487 -0.008661 0.010350 0.001063 7 8 9 10 11 12 1 C -0.002359 -0.071574 0.004649 0.000022 0.000220 0.003227 2 C 0.026860 -0.624078 0.002238 0.001720 -0.000294 -0.008324 3 C -0.062069 0.445796 -0.068368 0.023471 -0.009440 0.064909 4 C -0.421158 -0.789905 0.002111 -0.000913 0.011341 0.095735 5 C 0.315315 -0.279091 -0.002843 0.019259 -0.101179 -0.171876 6 C -0.060723 -0.239064 0.029084 -0.059986 0.464129 0.075572 7 C 5.912408 0.082529 -0.076971 0.434244 -0.057914 0.055861 8 C 0.082529 6.900511 0.449785 -0.079918 0.031611 0.009504 9 H -0.076971 0.449785 0.526522 -0.005029 -0.000315 -0.000168 10 H 0.434244 -0.079918 -0.005029 0.575081 -0.005592 -0.000236 11 H -0.057914 0.031611 -0.000315 -0.005592 0.551855 -0.005301 12 Br 0.055861 0.009504 -0.000168 -0.000236 -0.005301 34.940546 13 H -0.002558 0.025479 -0.000350 0.000079 0.000012 -0.004035 14 O 0.041766 0.098895 0.008561 0.000213 -0.000006 0.000225 15 H 0.001990 -0.000981 -0.000023 -0.000001 -0.000000 -0.000077 16 H -0.000416 0.007739 0.000001 -0.000000 -0.000000 -0.000072 17 H -0.000416 0.007739 0.000001 -0.000000 -0.000000 -0.000072 13 14 15 16 17 1 C -0.013502 -0.010176 0.433092 0.388614 0.388614 2 C 0.013773 0.265829 -0.040767 -0.024702 -0.024702 3 C -0.084751 -0.067850 -0.007751 -0.008487 -0.008487 4 C 0.433124 -0.172446 -0.003899 -0.008661 -0.008661 5 C -0.045221 0.020583 -0.001732 0.010350 0.010350 6 C -0.000967 -0.009136 -0.000537 0.001063 0.001063 7 C -0.002558 0.041766 0.001990 -0.000416 -0.000416 8 C 0.025479 0.098895 -0.000981 0.007739 0.007739 9 H -0.000350 0.008561 -0.000023 0.000001 0.000001 10 H 0.000079 0.000213 -0.000001 -0.000000 -0.000000 11 H 0.000012 -0.000006 -0.000000 -0.000000 -0.000000 12 Br -0.004035 0.000225 -0.000077 -0.000072 -0.000072 13 H 0.552902 0.000105 0.000050 -0.000877 -0.000877 14 O 0.000105 8.268834 0.004397 0.002294 0.002294 15 H 0.000050 0.004397 0.504696 -0.020986 -0.020986 16 H -0.000877 0.002294 -0.020986 0.544362 -0.033536 17 H -0.000877 0.002294 -0.020986 -0.033536 0.544362 Mulliken charges: 1 1 C -0.499445 2 C 0.343427 3 C 0.931301 4 C -0.950320 5 C 0.337682 6 C -0.408808 7 C -0.186391 8 C 0.025023 9 H 0.131114 10 H 0.097586 11 H 0.120875 12 Br -0.055416 13 H 0.127613 14 O -0.454384 15 H 0.153515 16 H 0.143314 17 H 0.143314 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059303 2 C 0.343427 3 C 0.931301 4 C -0.822707 5 C 0.337682 6 C -0.287934 7 C -0.088805 8 C 0.156137 12 Br -0.055416 14 O -0.454384 APT charges: 1 1 C -0.121832 2 C 1.007702 3 C -0.239328 4 C -0.115753 5 C 0.335527 6 C -0.111143 7 C -0.019760 8 C -0.044130 9 H 0.087977 10 H 0.030493 11 H 0.067220 12 Br -0.248815 13 H 0.074371 14 O -0.764758 15 H 0.021803 16 H 0.020213 17 H 0.020213 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059603 2 C 1.007702 3 C -0.239328 4 C -0.041382 5 C 0.335527 6 C -0.043923 7 C 0.010733 8 C 0.043848 12 Br -0.248815 14 O -0.764758 Electronic spatial extent (au): = 2557.2595 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1835 Y= -0.6795 Z= -0.0000 Tot= 1.3647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.5042 YY= -65.7100 ZZ= -73.1914 XY= -10.3612 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.0356 YY= 7.7585 ZZ= 0.2771 XY= -10.3612 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -105.6780 YYY= -29.7780 ZZZ= -0.0000 XYY= -33.1788 XXY= -47.3692 XXZ= 0.0000 XZZ= -23.1670 YZZ= -4.1672 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1676.5300 YYYY= -1290.6537 ZZZZ= -90.8612 XXXY= -473.4229 XXXZ= -0.0000 YYYX= -386.8676 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -563.6996 XXZZ= -288.2012 YYZZ= -245.7383 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -111.4485 N-N= 6.954780615138D+02 E-N=-8.438541213847D+03 KE= 2.954146611729D+03 Symmetry A' KE= 2.565550453604D+03 Symmetry A" KE= 3.885961581244D+02 Exact polarizability: 150.484 16.500 138.003 -0.000 0.000 69.776 Approx polarizability: 241.871 18.575 207.897 0.000 0.000 112.770 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 --- -4.4211 -3.6007 -2.3645 0.0034 0.0078 0.0097 Low frequencies --- 45.7103 133.3760 135.1140 Diagonal vibrational polarizability: 6.6856146 13.4179692 84.9716400 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 -- 45.7101 133.3760 135.1140 Red. masses -- 5.1240 6.0470 3.8443 Frc consts -- 0.0063 0.0634 0.0413 IR Inten -- 6.2940 2.6558 0.0166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.33 -0.31 -0.21 0.00 -0.00 -0.00 -0.13 2 6 -0.00 -0.00 0.05 -0.11 -0.06 -0.00 -0.00 -0.00 0.02 3 6 0.00 -0.00 -0.02 0.06 -0.11 -0.00 0.00 -0.00 0.22 4 6 0.00 -0.00 -0.01 0.08 -0.13 -0.00 0.00 -0.00 0.35 5 6 0.00 -0.00 -0.04 0.07 -0.12 -0.00 0.00 -0.00 0.15 6 6 0.00 -0.00 -0.12 0.06 -0.12 0.00 0.00 -0.00 -0.07 7 6 0.00 -0.00 -0.14 0.07 -0.11 0.00 0.00 -0.00 -0.09 8 6 0.00 -0.00 -0.08 0.07 -0.10 -0.00 0.00 -0.00 0.04 9 1 0.00 -0.00 -0.08 0.08 -0.11 0.00 0.00 -0.00 -0.07 10 1 -0.00 -0.00 -0.21 0.07 -0.11 0.00 0.00 -0.00 -0.27 11 1 -0.00 -0.00 -0.15 0.07 -0.13 0.00 0.00 -0.00 -0.25 12 35 0.00 0.00 0.05 0.04 0.14 0.00 0.00 0.00 -0.04 13 1 0.00 -0.00 0.03 0.07 -0.14 -0.00 0.00 -0.00 0.49 14 8 -0.00 0.00 0.39 -0.14 0.12 0.00 -0.00 0.00 -0.12 15 1 -0.00 -0.00 -0.36 -0.46 -0.12 0.00 -0.00 -0.00 -0.47 16 1 0.16 -0.14 -0.45 -0.30 -0.31 -0.00 -0.15 -0.24 -0.02 17 1 -0.16 0.14 -0.45 -0.30 -0.31 0.00 0.15 0.24 -0.02 4 5 6 A" A" A' Frequencies -- 156.0298 184.3619 279.5628 Red. masses -- 1.0828 4.4774 6.6033 Frc consts -- 0.0155 0.0897 0.3041 IR Inten -- 0.0398 0.3931 3.9012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.00 -0.00 -0.03 -0.08 -0.17 -0.00 2 6 0.00 0.00 0.01 -0.00 -0.00 0.02 0.18 0.05 -0.00 3 6 -0.00 0.00 0.04 0.00 -0.00 0.13 0.24 -0.01 -0.00 4 6 -0.00 0.00 0.04 0.00 -0.00 -0.11 0.18 0.11 0.00 5 6 -0.00 0.00 0.01 0.00 -0.00 -0.24 -0.02 0.16 -0.00 6 6 -0.00 0.00 -0.02 0.00 -0.00 -0.31 -0.08 0.11 -0.00 7 6 -0.00 0.00 -0.01 0.00 -0.00 0.03 -0.06 -0.04 0.00 8 6 -0.00 0.00 0.02 0.00 -0.00 0.32 0.13 -0.10 0.00 9 1 -0.00 0.00 0.01 0.00 -0.00 0.60 0.17 -0.25 0.00 10 1 -0.00 0.00 -0.03 0.00 -0.00 0.08 -0.17 -0.14 0.00 11 1 -0.00 0.00 -0.04 0.00 -0.00 -0.52 -0.16 0.14 -0.00 12 35 -0.00 -0.00 -0.00 0.00 0.00 0.05 -0.10 -0.07 -0.00 13 1 -0.00 0.00 0.05 0.00 -0.00 -0.15 0.28 0.20 0.00 14 8 0.00 -0.00 -0.04 -0.00 0.00 -0.09 0.15 0.30 0.00 15 1 0.00 0.00 0.51 -0.00 -0.00 -0.16 -0.31 -0.02 -0.00 16 1 0.43 0.25 -0.34 -0.05 -0.09 0.01 -0.07 -0.32 -0.00 17 1 -0.43 -0.25 -0.34 0.05 0.09 0.01 -0.07 -0.32 0.00 7 8 9 A' A' A" Frequencies -- 302.1764 366.6106 428.4101 Red. masses -- 7.3093 4.4516 3.0536 Frc consts -- 0.3932 0.3525 0.3302 IR Inten -- 3.0896 0.6703 0.5658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.12 0.00 0.10 0.26 0.00 0.00 0.00 0.01 2 6 -0.02 -0.06 -0.00 -0.03 0.11 0.00 0.00 0.00 -0.13 3 6 -0.05 -0.00 -0.00 0.04 -0.04 0.00 -0.00 0.00 -0.18 4 6 -0.07 0.19 -0.00 0.05 -0.09 -0.00 -0.00 -0.00 0.20 5 6 -0.09 0.23 -0.00 -0.00 -0.09 -0.00 0.00 -0.00 -0.07 6 6 -0.27 0.12 -0.00 -0.11 -0.17 0.00 -0.00 -0.00 -0.16 7 6 -0.27 -0.07 0.00 -0.12 -0.17 -0.00 -0.00 -0.00 0.24 8 6 -0.17 -0.10 0.00 -0.06 -0.16 -0.00 -0.00 0.00 -0.08 9 1 -0.15 -0.21 0.00 -0.03 -0.29 -0.00 -0.00 0.00 -0.09 10 1 -0.36 -0.14 0.00 -0.12 -0.17 -0.00 0.00 0.00 0.56 11 1 -0.45 0.19 -0.00 -0.17 -0.15 0.00 -0.00 -0.00 -0.32 12 35 0.18 -0.01 -0.00 0.03 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.23 -0.00 0.04 -0.10 -0.00 -0.00 -0.00 0.56 14 8 -0.02 -0.04 0.00 -0.05 0.24 -0.00 0.00 0.00 0.06 15 1 -0.18 -0.07 -0.00 0.34 0.12 0.00 -0.00 0.00 0.14 16 1 -0.10 -0.17 -0.00 0.10 0.43 -0.00 -0.06 0.14 0.05 17 1 -0.10 -0.17 0.00 0.10 0.43 0.00 0.06 -0.14 0.05 10 11 12 A" A' A' Frequencies -- 471.9447 478.2945 603.7308 Red. masses -- 3.8373 4.4188 4.3390 Frc consts -- 0.5036 0.5956 0.9318 IR Inten -- 4.1623 0.7930 27.3720 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.02 -0.12 -0.00 0.23 -0.22 -0.00 2 6 0.00 0.00 -0.22 0.20 0.10 0.00 -0.04 -0.19 -0.00 3 6 -0.00 0.00 -0.16 -0.12 0.12 0.00 -0.11 -0.10 0.00 4 6 -0.00 -0.00 -0.02 -0.13 -0.08 0.00 -0.15 0.03 0.00 5 6 -0.00 -0.00 0.34 -0.01 -0.15 -0.00 -0.05 0.02 -0.00 6 6 -0.00 -0.00 -0.07 -0.01 -0.17 0.00 0.06 0.08 0.00 7 6 -0.00 0.00 -0.10 -0.07 0.03 0.00 0.08 -0.00 -0.00 8 6 -0.00 0.00 0.20 -0.21 0.10 -0.00 -0.03 0.01 0.00 9 1 -0.00 0.00 0.43 -0.21 0.11 -0.00 -0.06 0.19 -0.00 10 1 0.00 0.00 -0.32 0.08 0.16 0.00 0.06 -0.01 -0.00 11 1 0.00 -0.00 -0.37 0.06 -0.20 0.00 0.07 0.08 0.00 12 35 0.00 0.00 -0.01 0.02 0.01 0.00 0.01 0.01 0.00 13 1 -0.00 -0.00 -0.25 -0.31 -0.23 0.00 -0.12 0.05 0.00 14 8 0.00 0.00 0.08 0.21 0.12 -0.00 -0.10 0.25 0.00 15 1 -0.00 0.00 0.23 -0.34 0.11 -0.00 0.58 -0.44 0.00 16 1 -0.14 0.27 0.11 0.02 -0.39 0.01 0.24 0.02 -0.01 17 1 0.14 -0.27 0.11 0.02 -0.39 -0.01 0.24 0.02 0.01 13 14 15 A" A' A" Frequencies -- 619.2469 672.0918 698.3508 Red. masses -- 2.9271 6.7999 2.1252 Frc consts -- 0.6613 1.8097 0.6107 IR Inten -- 0.5909 13.9262 21.5279 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.04 0.08 -0.08 0.00 0.00 0.00 -0.01 2 6 0.00 -0.00 0.26 -0.04 -0.05 -0.00 -0.00 0.00 -0.05 3 6 -0.00 -0.00 -0.17 0.12 -0.01 0.00 0.00 0.00 0.19 4 6 -0.00 -0.00 -0.07 0.15 -0.28 0.00 0.00 -0.00 -0.09 5 6 -0.00 -0.00 0.21 -0.23 -0.14 -0.00 -0.00 -0.00 0.10 6 6 0.00 0.00 -0.11 -0.20 0.01 0.00 -0.00 -0.00 -0.08 7 6 0.00 0.00 0.08 -0.26 0.37 -0.00 -0.00 0.00 0.16 8 6 -0.00 0.00 -0.05 0.19 0.18 0.00 0.00 0.00 -0.11 9 1 -0.00 0.00 0.13 0.23 -0.06 0.00 0.00 -0.00 -0.58 10 1 0.00 0.00 0.22 -0.34 0.30 -0.00 -0.00 0.00 -0.08 11 1 0.00 0.00 -0.33 0.16 -0.12 0.00 -0.00 -0.00 -0.49 12 35 0.00 0.00 -0.00 0.03 0.00 0.00 0.00 -0.00 0.00 13 1 -0.00 -0.00 -0.07 0.23 -0.21 0.00 0.00 -0.00 -0.51 14 8 0.00 0.00 -0.08 -0.05 0.01 0.00 -0.00 -0.00 0.02 15 1 0.00 -0.00 -0.30 0.20 -0.16 0.00 -0.00 0.00 0.07 16 1 0.28 -0.42 -0.16 0.08 -0.01 -0.00 -0.08 0.12 0.04 17 1 -0.28 0.42 -0.16 0.08 -0.01 0.00 0.08 -0.12 0.04 16 17 18 A' A" A" Frequencies -- 787.0053 810.8178 910.0848 Red. masses -- 6.5352 1.4118 1.4396 Frc consts -- 2.3849 0.5468 0.7025 IR Inten -- 19.2636 30.7335 7.7792 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.17 -0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 2 6 -0.12 -0.04 0.00 -0.00 0.00 -0.02 -0.00 0.00 0.01 3 6 0.11 0.23 -0.00 -0.00 -0.00 0.09 -0.00 0.00 0.05 4 6 0.26 0.14 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 -0.18 5 6 0.35 0.07 0.00 -0.00 -0.00 0.08 -0.00 0.00 0.06 6 6 -0.03 -0.25 -0.00 -0.00 0.00 -0.10 -0.00 0.00 -0.01 7 6 -0.12 0.06 -0.00 0.00 -0.00 -0.06 0.00 -0.00 0.02 8 6 -0.20 0.10 -0.00 0.00 -0.00 -0.08 0.00 -0.00 0.00 9 1 -0.16 -0.12 0.00 0.00 -0.00 0.37 0.00 -0.00 -0.05 10 1 0.18 0.31 0.00 -0.00 -0.00 0.73 -0.00 -0.00 -0.10 11 1 -0.16 -0.20 0.00 0.00 0.00 0.50 -0.00 0.00 0.03 12 35 -0.03 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 0.15 0.04 0.00 -0.00 -0.00 -0.11 -0.00 -0.00 0.96 14 8 -0.15 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 1 0.34 -0.33 0.00 -0.00 0.00 0.05 -0.00 0.00 0.07 16 1 0.11 -0.02 -0.01 -0.06 0.08 0.03 -0.07 0.08 0.03 17 1 0.11 -0.02 0.01 0.06 -0.08 0.03 0.07 -0.08 0.03 19 20 21 A" A' A" Frequencies -- 946.9553 958.6114 1004.5582 Red. masses -- 1.3589 2.1734 1.3421 Frc consts -- 0.7180 1.1767 0.7979 IR Inten -- 0.4317 32.6766 0.5938 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.02 0.20 -0.02 -0.00 0.00 -0.00 0.02 2 6 0.00 -0.00 -0.01 -0.09 0.17 0.00 -0.00 0.00 -0.02 3 6 0.00 -0.00 -0.04 -0.01 0.05 -0.00 -0.00 0.00 -0.01 4 6 -0.00 0.00 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.02 5 6 0.00 0.00 0.03 -0.02 -0.00 0.00 -0.00 -0.00 0.00 6 6 0.00 -0.00 -0.13 -0.02 0.03 -0.00 0.00 0.00 0.06 7 6 -0.00 0.00 0.03 0.03 -0.07 0.00 0.00 -0.00 -0.12 8 6 -0.00 0.00 0.10 0.06 -0.02 0.00 -0.00 -0.00 0.10 9 1 -0.00 0.00 -0.61 0.07 -0.04 -0.00 -0.00 -0.00 -0.61 10 1 0.00 0.00 -0.19 -0.06 -0.15 -0.00 -0.00 -0.00 0.68 11 1 0.00 -0.00 0.74 -0.09 0.06 0.00 -0.00 0.00 -0.34 12 35 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 0.00 0.00 -0.05 -0.04 -0.06 -0.00 -0.00 -0.00 0.07 14 8 0.00 0.00 0.00 -0.11 -0.03 -0.00 -0.00 -0.00 0.00 15 1 0.00 -0.00 -0.05 -0.35 0.31 0.00 -0.00 0.00 -0.04 16 1 0.06 -0.07 -0.02 0.14 -0.54 0.05 0.06 -0.06 -0.02 17 1 -0.06 0.07 -0.02 0.14 -0.54 -0.05 -0.06 0.06 -0.02 22 23 24 A' A" A' Frequencies -- 1017.6025 1048.8830 1085.0162 Red. masses -- 6.0273 1.9090 3.1141 Frc consts -- 3.6773 1.2374 2.1600 IR Inten -- 5.3676 0.6594 30.8778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 -0.00 0.00 -0.16 0.04 0.09 0.00 2 6 0.00 -0.02 0.00 0.00 -0.00 0.21 0.02 -0.08 -0.00 3 6 -0.01 -0.02 -0.00 -0.00 -0.00 -0.08 -0.03 -0.14 0.00 4 6 -0.28 0.27 0.00 0.00 0.00 0.03 -0.06 -0.02 -0.00 5 6 0.08 -0.00 -0.00 0.00 0.00 0.00 0.25 0.00 0.00 6 6 -0.13 -0.33 0.00 0.00 0.00 -0.00 0.11 0.10 0.00 7 6 -0.05 0.05 -0.00 -0.00 0.00 -0.01 -0.18 0.15 0.00 8 6 0.41 0.05 0.00 -0.00 -0.00 0.04 -0.02 -0.09 -0.00 9 1 0.43 0.01 -0.00 -0.00 -0.00 -0.20 0.04 -0.47 0.00 10 1 -0.13 -0.04 0.00 0.00 0.00 0.06 -0.37 0.01 -0.00 11 1 -0.16 -0.33 -0.00 0.00 -0.00 0.00 0.36 0.03 -0.00 12 35 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 13 1 -0.42 0.17 -0.00 0.00 0.00 -0.13 -0.27 -0.20 0.00 14 8 0.01 0.00 -0.00 0.00 0.00 -0.04 -0.01 0.03 0.00 15 1 -0.02 0.01 0.00 0.00 0.00 0.34 -0.27 0.28 -0.00 16 1 -0.00 0.01 -0.00 -0.40 0.43 0.15 -0.02 -0.15 0.05 17 1 -0.00 0.01 0.00 0.40 -0.43 0.15 -0.02 -0.15 -0.05 25 26 27 A' A' A' Frequencies -- 1101.0282 1120.4566 1191.6272 Red. masses -- 1.8118 1.6383 1.1464 Frc consts -- 1.2941 1.2118 0.9591 IR Inten -- 0.6962 10.3368 4.3410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 -0.00 -0.01 0.02 -0.00 -0.00 -0.01 -0.00 2 6 -0.02 0.10 0.00 0.01 -0.03 0.00 -0.00 0.02 0.00 3 6 0.03 0.16 -0.00 -0.05 -0.05 -0.00 0.01 -0.00 -0.00 4 6 -0.06 -0.05 0.00 0.03 -0.10 0.00 0.02 0.03 -0.00 5 6 0.04 -0.03 -0.00 0.14 0.04 -0.00 -0.01 0.01 0.00 6 6 0.03 0.09 -0.00 -0.08 0.03 0.00 0.05 -0.02 0.00 7 6 -0.02 -0.05 -0.00 -0.00 -0.04 0.00 -0.06 -0.05 -0.00 8 6 0.05 -0.03 0.00 0.04 0.09 0.00 -0.01 0.04 0.00 9 1 0.11 -0.33 -0.00 -0.06 0.63 -0.00 -0.09 0.46 -0.00 10 1 -0.29 -0.28 0.00 -0.18 -0.19 0.00 -0.50 -0.41 0.00 11 1 0.01 0.11 0.00 -0.58 0.22 0.00 0.51 -0.20 -0.00 12 35 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 -0.44 -0.37 -0.00 -0.14 -0.26 -0.00 0.15 0.14 0.00 14 8 0.02 -0.03 -0.00 0.02 0.01 -0.00 -0.00 -0.01 -0.00 15 1 0.35 -0.34 0.00 -0.02 0.03 0.00 0.02 -0.03 -0.00 16 1 0.03 0.18 -0.05 -0.02 0.01 0.01 0.01 0.01 -0.01 17 1 0.03 0.18 0.05 -0.02 0.01 -0.01 0.01 0.01 0.01 28 29 30 A' A' A' Frequencies -- 1261.0080 1311.1652 1339.7886 Red. masses -- 3.1331 2.9978 1.8382 Frc consts -- 2.9354 3.0364 1.9441 IR Inten -- 220.5579 25.3066 0.8517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.10 -0.00 -0.02 -0.00 0.00 0.01 -0.01 -0.00 2 6 -0.02 0.31 0.00 -0.01 0.12 0.00 0.00 -0.02 -0.00 3 6 -0.14 -0.20 -0.00 0.19 -0.15 -0.00 0.03 0.02 0.00 4 6 -0.00 0.00 0.00 -0.09 -0.09 0.00 -0.10 -0.09 0.00 5 6 0.10 -0.04 0.00 -0.04 0.24 -0.00 -0.00 0.04 -0.00 6 6 -0.01 0.01 0.00 0.08 -0.06 0.00 0.14 -0.04 0.00 7 6 -0.02 0.09 0.00 -0.11 -0.07 0.00 -0.06 -0.06 -0.00 8 6 0.01 -0.07 0.00 -0.03 0.07 0.00 -0.01 0.16 0.00 9 1 -0.01 0.04 -0.00 -0.06 0.23 -0.00 0.11 -0.45 0.00 10 1 0.03 0.13 0.00 0.44 0.39 0.00 -0.19 -0.17 -0.00 11 1 -0.14 0.07 0.00 0.21 -0.11 -0.00 -0.43 0.17 0.00 12 35 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 0.50 0.43 -0.00 -0.40 -0.36 0.00 0.49 0.41 -0.00 14 8 0.04 -0.03 -0.00 -0.01 -0.03 -0.00 -0.00 0.00 -0.00 15 1 0.34 -0.34 -0.00 0.18 -0.13 -0.00 -0.09 0.05 0.00 16 1 0.15 0.06 -0.13 0.07 -0.07 -0.05 -0.02 0.05 0.02 17 1 0.15 0.06 0.13 0.07 -0.07 0.05 -0.02 0.05 -0.02 31 32 33 A' A' A' Frequencies -- 1389.0689 1441.9405 1470.7808 Red. masses -- 1.3113 2.9333 1.0574 Frc consts -- 1.4907 3.5934 1.3477 IR Inten -- 39.0724 21.0201 13.5667 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.12 -0.00 0.02 -0.01 0.00 -0.03 -0.04 0.00 2 6 -0.01 0.05 -0.00 0.00 0.03 -0.00 0.02 -0.02 0.00 3 6 -0.01 -0.02 0.00 0.24 -0.02 0.00 0.01 0.01 -0.00 4 6 0.00 -0.01 0.00 -0.08 0.12 -0.00 -0.00 -0.01 0.00 5 6 0.01 0.02 -0.00 -0.04 -0.23 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.12 0.04 -0.00 -0.01 0.01 0.00 7 6 -0.01 -0.01 -0.00 -0.07 0.07 -0.00 -0.00 -0.01 0.00 8 6 0.01 -0.01 -0.00 -0.06 -0.09 0.00 0.00 0.00 0.00 9 1 -0.00 0.04 0.00 -0.18 0.55 -0.00 0.00 0.01 -0.00 10 1 0.07 0.06 -0.00 -0.08 0.09 -0.00 0.02 0.01 0.00 11 1 0.09 -0.03 0.00 -0.59 0.31 0.00 0.03 -0.01 -0.00 12 35 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.03 -0.04 -0.00 -0.12 0.12 0.00 -0.02 -0.02 0.00 14 8 0.00 -0.01 0.00 -0.04 -0.02 0.00 -0.03 0.00 -0.00 15 1 -0.43 0.22 0.00 -0.06 0.04 0.00 -0.40 0.21 -0.00 16 1 -0.28 0.47 0.25 -0.02 0.05 0.03 0.47 0.22 -0.36 17 1 -0.28 0.47 -0.25 -0.02 0.05 -0.03 0.47 0.22 0.36 34 35 36 A" A' A' Frequencies -- 1480.1271 1507.0030 1599.9383 Red. masses -- 1.0467 2.2029 5.6079 Frc consts -- 1.3511 2.9476 8.4578 IR Inten -- 11.3845 8.5593 56.2461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.06 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 2 6 0.00 -0.00 -0.02 0.02 0.05 0.00 -0.04 -0.03 -0.00 3 6 0.00 0.00 0.00 0.01 -0.14 -0.00 -0.29 0.09 0.00 4 6 -0.00 0.00 0.00 0.09 0.07 -0.00 0.22 0.05 -0.00 5 6 0.00 -0.00 -0.00 -0.09 0.06 0.00 -0.17 0.09 0.00 6 6 -0.00 0.00 -0.00 0.04 -0.11 -0.00 0.35 -0.11 0.00 7 6 0.00 -0.00 -0.00 0.14 0.12 0.00 -0.23 -0.00 -0.00 8 6 -0.00 0.00 -0.00 -0.10 0.06 -0.00 0.15 -0.15 0.00 9 1 -0.00 0.00 0.00 -0.04 -0.35 0.00 0.08 0.28 0.00 10 1 -0.00 -0.00 -0.00 -0.50 -0.41 0.00 0.08 0.28 0.00 11 1 0.00 -0.00 0.00 -0.32 0.00 0.00 -0.50 0.20 0.00 12 35 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 -0.00 0.00 -0.01 -0.37 -0.32 -0.00 -0.18 -0.30 -0.00 14 8 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.05 0.02 0.00 15 1 -0.00 0.00 0.72 -0.03 0.01 0.00 -0.02 0.01 0.00 16 1 -0.11 -0.47 0.06 0.02 0.05 -0.01 0.04 0.01 -0.04 17 1 0.11 0.47 0.06 0.02 0.05 0.01 0.04 0.01 0.04 37 38 39 A' A' A' Frequencies -- 1624.6965 1744.5298 3033.3190 Red. masses -- 5.7052 10.7077 1.0376 Frc consts -- 8.8729 19.2001 5.6251 IR Inten -- 5.5660 209.9333 2.4934 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 -0.05 0.01 0.00 -0.05 0.02 -0.00 2 6 0.06 0.03 -0.00 0.73 0.07 -0.00 -0.00 -0.00 -0.00 3 6 -0.07 -0.20 0.00 -0.09 0.07 0.00 -0.00 0.00 -0.00 4 6 0.17 0.23 -0.00 -0.00 -0.05 0.00 0.00 -0.00 0.00 5 6 -0.01 -0.25 0.00 -0.01 0.05 -0.00 0.00 0.00 0.00 6 6 0.00 0.14 -0.00 0.03 -0.02 -0.00 0.00 -0.00 -0.00 7 6 -0.15 -0.26 0.00 -0.02 0.02 -0.00 -0.00 -0.00 -0.00 8 6 0.02 0.34 -0.00 0.05 -0.07 -0.00 -0.00 0.00 -0.00 9 1 0.18 -0.44 0.00 0.03 0.12 -0.00 0.00 -0.00 -0.00 10 1 0.36 0.14 0.00 0.02 0.05 -0.00 0.00 -0.00 -0.00 11 1 0.15 0.11 0.00 -0.03 0.00 -0.00 0.00 -0.00 -0.00 12 35 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 -0.35 -0.21 0.00 0.08 0.01 0.00 -0.01 0.01 -0.00 14 8 -0.03 -0.01 0.00 -0.47 -0.06 -0.00 0.00 0.00 -0.00 15 1 0.03 -0.02 0.00 0.25 -0.16 -0.00 -0.21 -0.32 -0.00 16 1 -0.01 0.02 0.01 -0.17 0.05 0.11 0.38 0.02 0.53 17 1 -0.01 0.02 -0.01 -0.17 0.05 -0.11 0.38 0.02 -0.53 40 41 42 A" A' A' Frequencies -- 3088.2335 3141.5466 3175.5004 Red. masses -- 1.0991 1.1011 1.0884 Frc consts -- 6.1760 6.4027 6.4667 IR Inten -- 5.6650 10.1464 5.8748 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.09 -0.06 -0.07 0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -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 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.02 -0.00 7 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.05 -0.06 -0.00 8 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.00 9 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.23 0.04 -0.00 10 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.59 0.71 0.00 11 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.09 -0.27 0.00 12 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 0.01 -0.00 14 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 15 1 0.00 0.00 -0.02 0.50 0.78 0.00 0.00 0.00 -0.00 16 1 0.43 0.02 0.56 0.14 -0.00 0.21 0.00 -0.00 0.00 17 1 -0.43 -0.02 0.56 0.14 -0.00 -0.21 0.00 -0.00 -0.00 43 44 45 A' A' A' Frequencies -- 3199.7698 3204.0552 3209.5062 Red. masses -- 1.0917 1.0941 1.0906 Frc consts -- 6.5858 6.6177 6.6188 IR Inten -- 0.2000 4.2187 0.0032 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 0.00 -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 0.06 -0.07 0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 -0.03 -0.07 -0.00 0.01 0.03 0.00 0.00 0.00 0.00 7 6 0.01 -0.01 -0.00 -0.02 0.02 0.00 -0.00 0.00 0.00 8 6 -0.04 -0.01 -0.00 -0.07 -0.01 0.00 -0.00 -0.00 0.00 9 1 0.46 0.08 -0.00 0.83 0.16 -0.00 0.03 0.01 0.00 10 1 -0.09 0.11 0.00 0.21 -0.26 0.00 0.03 -0.03 0.00 11 1 0.30 0.81 -0.00 -0.14 -0.38 -0.00 -0.02 -0.05 0.00 12 35 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.02 0.02 0.00 0.04 -0.05 0.00 -0.65 0.75 -0.00 14 8 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 -0.01 -0.01 -0.00 16 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 17 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 35 and mass 78.91834 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 197.96803 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.004917 3788.263433 4700.093835 X 0.818362 -0.574704 0.000000 Y 0.574704 0.818362 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09384 0.02286 0.01843 Rotational constants (GHZ): 1.95529 0.47640 0.38398 Zero-point vibrational energy 333636.3 (Joules/Mol) 79.74099 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.77 191.90 194.40 224.49 265.26 (Kelvin) 402.23 434.76 527.47 616.39 679.02 688.16 868.63 890.96 966.99 1004.77 1132.33 1166.59 1309.41 1362.46 1379.23 1445.34 1464.10 1509.11 1561.10 1584.13 1612.09 1714.49 1814.31 1886.47 1927.66 1998.56 2074.63 2116.13 2129.57 2168.24 2301.95 2337.58 2509.99 4364.27 4443.28 4519.98 4568.84 4603.76 4609.92 4617.76 Zero-point correction= 0.127075 (Hartree/Particle) Thermal correction to Energy= 0.136396 Thermal correction to Enthalpy= 0.137340 Thermal correction to Gibbs Free Energy= 0.090842 Sum of electronic and zero-point Energies= -2958.422729 Sum of electronic and thermal Energies= -2958.413408 Sum of electronic and thermal Enthalpies= -2958.412464 Sum of electronic and thermal Free Energies= -2958.458962 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.590 33.977 97.862 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.754 Rotational 0.889 2.981 31.175 Vibrational 83.812 28.016 24.933 Vibration 1 0.595 1.979 4.995 Vibration 2 0.613 1.920 2.897 Vibration 3 0.613 1.918 2.872 Vibration 4 0.620 1.896 2.597 Vibration 5 0.631 1.861 2.284 Vibration 6 0.680 1.711 1.536 Vibration 7 0.694 1.670 1.405 Vibration 8 0.740 1.541 1.094 Vibration 9 0.790 1.408 0.864 Vibration 10 0.829 1.312 0.732 Vibration 11 0.835 1.298 0.715 Vibration 12 0.962 1.024 0.443 Vibration 13 0.979 0.991 0.418 Q Log10(Q) Ln(Q) Total Bot 0.164227D-41 -41.784556 -96.212495 Total V=0 0.463447D+17 16.666000 38.374883 Vib (Bot) 0.103366D-55 -55.985623 -128.911661 Vib (Bot) 1 0.452428D+01 0.655549 1.509458 Vib (Bot) 2 0.152719D+01 0.183893 0.423430 Vib (Bot) 3 0.150687D+01 0.178075 0.410033 Vib (Bot) 4 0.129725D+01 0.113023 0.260244 Vib (Bot) 5 0.108778D+01 0.036541 0.084138 Vib (Bot) 6 0.687881D+00 -0.162487 -0.374140 Vib (Bot) 7 0.628583D+00 -0.201637 -0.464287 Vib (Bot) 8 0.497745D+00 -0.302993 -0.697667 Vib (Bot) 9 0.407213D+00 -0.390178 -0.898418 Vib (Bot) 10 0.356816D+00 -0.447556 -1.030535 Vib (Bot) 11 0.350183D+00 -0.455705 -1.049298 Vib (Bot) 12 0.246378D+00 -0.608397 -1.400887 Vib (Bot) 13 0.236346D+00 -0.626451 -1.442458 Vib (V=0) 0.291697D+03 2.464932 5.675716 Vib (V=0) 1 0.505182D+01 0.703448 1.619749 Vib (V=0) 2 0.210696D+01 0.323656 0.745245 Vib (V=0) 3 0.208766D+01 0.319659 0.736042 Vib (V=0) 4 0.189027D+01 0.276524 0.636720 Vib (V=0) 5 0.169719D+01 0.229730 0.528974 Vib (V=0) 6 0.135040D+01 0.130462 0.300401 Vib (V=0) 7 0.130319D+01 0.115008 0.264816 Vib (V=0) 8 0.120551D+01 0.081172 0.186906 Vib (V=0) 9 0.114484D+01 0.058746 0.135268 Vib (V=0) 10 0.111426D+01 0.046987 0.108192 Vib (V=0) 11 0.111043D+01 0.045492 0.104750 Vib (V=0) 12 0.105741D+01 0.024242 0.055819 Vib (V=0) 13 0.105305D+01 0.022447 0.051687 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.109483D+09 8.039346 18.511279 Rotational 0.145118D+07 6.161721 14.187887 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001384 -0.000000000 -0.000008942 2 6 0.000010151 -0.000000000 -0.000125601 3 6 0.000092028 0.000000000 -0.000000900 4 6 -0.000147280 -0.000000000 -0.000041408 5 6 0.000058868 0.000000000 0.000105327 6 6 -0.000002940 -0.000000000 -0.000078618 7 6 -0.000034961 -0.000000000 0.000020998 8 6 -0.000017276 -0.000000000 0.000017573 9 1 0.000011650 0.000000000 -0.000006053 10 1 0.000001092 -0.000000000 -0.000009346 11 1 -0.000002106 -0.000000000 0.000002556 12 35 0.000002765 -0.000000000 -0.000010985 13 1 0.000021338 0.000000000 0.000008799 14 8 -0.000000516 0.000000000 0.000063333 15 1 0.000024559 0.000000000 0.000001837 16 1 -0.000009379 0.000017024 0.000030715 17 1 -0.000009379 -0.000017024 0.000030715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147280 RMS 0.000039370 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071658 RMS 0.000021487 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 --- 0.00132 0.00387 0.01537 0.01653 0.01764 Eigenvalues --- 0.02129 0.02392 0.02500 0.02663 0.02785 Eigenvalues --- 0.02910 0.03472 0.05491 0.05544 0.10908 Eigenvalues --- 0.11663 0.11698 0.12040 0.12437 0.13026 Eigenvalues --- 0.13092 0.14506 0.17451 0.18842 0.19079 Eigenvalues --- 0.20030 0.21361 0.23114 0.25272 0.28259 Eigenvalues --- 0.31579 0.33070 0.33246 0.34199 0.34895 Eigenvalues --- 0.35623 0.36135 0.36548 0.36913 0.41320 Eigenvalues --- 0.41574 0.45344 0.45986 0.50374 0.81485 Angle between quadratic step and forces= 24.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017453 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.52D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86188 -0.00006 0.00000 -0.00024 -0.00024 2.86164 R2 2.05540 -0.00002 0.00000 -0.00007 -0.00007 2.05533 R3 2.06571 -0.00000 0.00000 -0.00002 -0.00002 2.06570 R4 2.06571 -0.00000 0.00000 -0.00002 -0.00002 2.06570 R5 2.83989 -0.00001 0.00000 0.00009 0.00009 2.83997 R6 2.29497 0.00003 0.00000 0.00005 0.00005 2.29502 R7 2.64176 -0.00007 0.00000 -0.00025 -0.00025 2.64151 R8 2.64165 0.00000 0.00000 0.00007 0.00007 2.64172 R9 2.62044 0.00006 0.00000 0.00024 0.00024 2.62068 R10 2.04195 -0.00001 0.00000 -0.00003 -0.00003 2.04192 R11 2.62151 -0.00006 0.00000 -0.00021 -0.00021 2.62130 R12 3.62579 0.00001 0.00000 0.00004 0.00004 3.62583 R13 2.63295 0.00002 0.00000 0.00012 0.00012 2.63307 R14 2.04415 -0.00000 0.00000 0.00000 0.00000 2.04415 R15 2.61945 -0.00002 0.00000 -0.00010 -0.00010 2.61935 R16 2.04710 -0.00001 0.00000 -0.00003 -0.00003 2.04707 R17 2.04454 -0.00001 0.00000 -0.00005 -0.00005 2.04449 A1 1.89698 0.00002 0.00000 0.00019 0.00019 1.89717 A2 1.93662 -0.00004 0.00000 -0.00031 -0.00031 1.93631 A3 1.93662 -0.00004 0.00000 -0.00031 -0.00031 1.93631 A4 1.90937 0.00001 0.00000 0.00004 0.00004 1.90941 A5 1.90937 0.00001 0.00000 0.00004 0.00004 1.90941 A6 1.87464 0.00004 0.00000 0.00037 0.00037 1.87501 A7 2.07799 -0.00000 0.00000 -0.00006 -0.00006 2.07793 A8 2.10678 0.00006 0.00000 0.00030 0.00030 2.10708 A9 2.09842 -0.00006 0.00000 -0.00025 -0.00025 2.09817 A10 2.12944 -0.00001 0.00000 0.00001 0.00001 2.12945 A11 2.06950 -0.00003 0.00000 -0.00015 -0.00015 2.06935 A12 2.08425 0.00003 0.00000 0.00014 0.00014 2.08438 A13 2.08624 -0.00002 0.00000 -0.00010 -0.00010 2.08614 A14 2.11107 0.00003 0.00000 0.00028 0.00028 2.11136 A15 2.08587 -0.00001 0.00000 -0.00018 -0.00018 2.08569 A16 2.11803 -0.00000 0.00000 -0.00000 -0.00000 2.11803 A17 2.08140 -0.00001 0.00000 -0.00013 -0.00013 2.08128 A18 2.08375 0.00002 0.00000 0.00013 0.00013 2.08388 A19 2.07579 0.00001 0.00000 0.00006 0.00006 2.07586 A20 2.10083 -0.00000 0.00000 0.00002 0.00002 2.10085 A21 2.10656 -0.00001 0.00000 -0.00009 -0.00009 2.10648 A22 2.10319 -0.00001 0.00000 -0.00005 -0.00005 2.10313 A23 2.08297 0.00000 0.00000 -0.00002 -0.00002 2.08295 A24 2.09703 0.00001 0.00000 0.00007 0.00007 2.09710 A25 2.09887 -0.00001 0.00000 -0.00004 -0.00004 2.09883 A26 2.06740 0.00001 0.00000 -0.00001 -0.00001 2.06739 A27 2.11691 0.00000 0.00000 0.00006 0.00006 2.11697 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04135 -0.00000 0.00000 -0.00003 -0.00003 -1.04138 D4 2.10024 -0.00000 0.00000 -0.00003 -0.00003 2.10022 D5 1.04135 0.00000 0.00000 0.00003 0.00003 1.04138 D6 -2.10024 0.00000 0.00000 0.00003 0.00003 -2.10022 D7 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D19 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000728 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-8.758995D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 -DE/DX = -0.0001 ! ! R2 R(1,15) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5028 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2144 -DE/DX = 0.0 ! ! R7 R(3,4) 1.398 -DE/DX = -0.0001 ! ! R8 R(3,8) 1.3979 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3867 -DE/DX = 0.0001 ! ! R10 R(4,13) 1.0806 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3872 -DE/DX = -0.0001 ! ! R12 R(5,12) 1.9187 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3933 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0817 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3862 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,15) 108.6889 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.9602 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.9602 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.399 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.399 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.409 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.06 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.7096 -DE/DX = 0.0001 ! ! A9 A(3,2,14) 120.2304 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 122.0079 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.5736 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.4185 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.5327 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.9556 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.5118 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.3542 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.2555 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.3903 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.9343 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.3685 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.6972 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.5037 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.3454 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.1509 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.2566 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.4532 -DE/DX = 0.0 ! ! A27 A(7,8,9) 121.2902 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -59.6648 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 120.3352 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 59.6648 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -120.3352 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) 0.0 -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 0.536914D+00 0.136470D+01 0.455215D+01 x 0.529370D+00 0.134552D+01 0.448819D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.896894D-01 -0.227968D+00 -0.760418D+00 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 0.119421D+03 0.176963D+02 0.196898D+02 aniso 0.804926D+02 0.119278D+02 0.132714D+02 xx 0.161634D+03 0.239516D+02 0.266498D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.697755D+02 0.103397D+02 0.115044D+02 zx -0.296270D+01 -0.439026D+00 -0.488483D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.126853D+03 0.187977D+02 0.209152D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.11283052 -0.00000000 0.01230530 6 2.93797572 -0.00000003 -0.44477119 6 4.69614027 -0.00000005 1.78543208 6 3.80379701 -0.00000004 4.27191727 6 5.51346176 -0.00000005 6.25780458 6 8.09998570 -0.00000008 5.83094588 6 8.98161719 -0.00000009 3.34998415 6 7.30020413 -0.00000007 1.34140454 1 7.95829597 -0.00000008 -0.59432270 1 10.99895204 -0.00000011 3.00217262 1 9.40680863 -0.00000009 7.40280613 35 4.27223480 -0.00000004 9.66451486 1 1.80083242 -0.00000002 4.66901069 8 3.77980686 -0.00000004 -2.57976343 1 -0.84828913 0.00000001 -1.80453914 1 -0.46102763 -1.66491394 1.09208566 1 -0.46102760 1.66491395 1.09208566 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.536914D+00 0.136470D+01 0.455215D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.536914D+00 0.136470D+01 0.455215D+01 Dipole polarizability, Alpha (dipole orientation). 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The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 38 minutes 15.8 seconds. Elapsed time: 0 days 0 hours 38 minutes 23.0 seconds. File lengths (MBytes): RWF= 194 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 21 12:15:23 2026.