Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/409804/Gau-1444310.inp" -scrdir="/scratch/webmo-1704971/409804/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1444311. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 24-Sep-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------- C8H7OBr 3'-bromoacetphenone conf 1 THF -------------------------------------- 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 1.51444 B2 1.5028 B3 1.39796 B4 1.38668 B5 1.38724 B6 1.3933 B7 1.3979 B8 1.08192 B9 1.08328 B10 1.08171 B11 1.91868 B12 1.08055 B13 1.21444 B14 1.08767 B15 1.09313 B16 1.09313 A1 119.06002 A2 122.00785 A3 119.53268 A4 121.35424 A5 118.93423 A6 119.41856 A7 118.45318 A8 119.34534 A9 120.36854 A10 119.25552 A11 120.95558 A12 120.70964 A13 108.68886 A14 110.96022 A15 110.96022 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 -59.66487 D14 59.66487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 estimate D2E/DX2 ! ! R2 R(1,15) 1.0877 estimate D2E/DX2 ! ! R3 R(1,16) 1.0931 estimate D2E/DX2 ! ! R4 R(1,17) 1.0931 estimate D2E/DX2 ! ! R5 R(2,3) 1.5028 estimate D2E/DX2 ! ! R6 R(2,14) 1.2144 estimate D2E/DX2 ! ! R7 R(3,4) 1.398 estimate D2E/DX2 ! ! R8 R(3,8) 1.3979 estimate D2E/DX2 ! ! R9 R(4,5) 1.3867 estimate D2E/DX2 ! ! R10 R(4,13) 1.0806 estimate D2E/DX2 ! ! R11 R(5,6) 1.3872 estimate D2E/DX2 ! ! R12 R(5,12) 1.9187 estimate D2E/DX2 ! ! R13 R(6,7) 1.3933 estimate D2E/DX2 ! ! R14 R(6,11) 1.0817 estimate D2E/DX2 ! ! R15 R(7,8) 1.3862 estimate D2E/DX2 ! ! R16 R(7,10) 1.0833 estimate D2E/DX2 ! ! R17 R(8,9) 1.0819 estimate D2E/DX2 ! ! A1 A(2,1,15) 108.6889 estimate D2E/DX2 ! ! A2 A(2,1,16) 110.9602 estimate D2E/DX2 ! ! A3 A(2,1,17) 110.9602 estimate D2E/DX2 ! ! A4 A(15,1,16) 109.399 estimate D2E/DX2 ! ! A5 A(15,1,17) 109.399 estimate D2E/DX2 ! ! A6 A(16,1,17) 107.409 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.06 estimate D2E/DX2 ! ! A8 A(1,2,14) 120.7096 estimate D2E/DX2 ! ! A9 A(3,2,14) 120.2303 estimate D2E/DX2 ! ! A10 A(2,3,4) 122.0078 estimate D2E/DX2 ! ! A11 A(2,3,8) 118.5736 estimate D2E/DX2 ! ! A12 A(4,3,8) 119.4186 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.5327 estimate D2E/DX2 ! ! A14 A(3,4,13) 120.9556 estimate D2E/DX2 ! ! A15 A(5,4,13) 119.5117 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.3542 estimate D2E/DX2 ! ! A17 A(4,5,12) 119.2555 estimate D2E/DX2 ! ! A18 A(6,5,12) 119.3902 estimate D2E/DX2 ! ! A19 A(5,6,7) 118.9342 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.3685 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.6972 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.5037 estimate D2E/DX2 ! ! A23 A(6,7,10) 119.3453 estimate D2E/DX2 ! ! A24 A(8,7,10) 120.151 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.2566 estimate D2E/DX2 ! ! A26 A(3,8,9) 118.4532 estimate D2E/DX2 ! ! A27 A(7,8,9) 121.2902 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) -59.6649 estimate D2E/DX2 ! ! D4 D(16,1,2,14) 120.3351 estimate D2E/DX2 ! ! D5 D(17,1,2,3) 59.6649 estimate D2E/DX2 ! ! D6 D(17,1,2,14) -120.3351 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 1.514442 3 6 0 1.313618 0.000000 2.244392 4 6 0 2.537101 0.000000 1.568097 5 6 0 3.718992 0.000000 2.293360 6 6 0 3.714611 0.000000 3.680597 7 6 0 2.493107 0.000000 4.350828 8 6 0 1.301750 0.000000 3.642242 9 1 0 0.346175 0.000000 4.149618 10 1 0 2.481913 0.000000 5.434048 11 1 0 4.646174 0.000000 4.230413 12 35 0 5.393701 0.000000 1.357040 13 1 0 2.575254 0.000000 0.488219 14 8 0 -1.044138 0.000000 2.134643 15 1 0 -1.030322 0.000000 -0.348521 16 1 0 0.515560 0.881035 -0.391034 17 1 0 0.515560 -0.881035 -0.391034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514442 0.000000 3 C 2.600555 1.502804 0.000000 4 C 2.982585 2.537669 1.397958 0.000000 5 C 4.369257 3.799687 2.405873 1.386677 0.000000 6 C 5.229257 4.300066 2.797759 2.418509 1.387244 7 C 5.014508 3.776330 2.414180 2.783078 2.394989 8 C 3.867878 2.494410 1.397900 2.414160 2.768130 9 H 4.164033 2.657817 2.136781 3.385913 3.849882 10 H 5.974008 4.639311 3.396884 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 3.625775 4.765774 15 H 1.087672 2.128896 3.495319 4.049683 5.434659 16 H 1.093130 2.161681 2.891123 2.949754 4.271320 17 H 1.093130 2.161681 2.891123 2.949754 4.271320 6 7 8 9 10 6 C 0.000000 7 C 1.393299 0.000000 8 C 2.413166 1.386155 0.000000 9 H 3.400933 2.156340 1.081922 0.000000 10 H 2.143394 1.083278 2.145543 2.492215 0.000000 11 H 1.081714 2.156431 3.395750 4.300757 2.476441 12 Br 2.866750 4.168479 4.686812 5.768536 5.010040 13 H 3.389604 3.863483 3.401422 4.286565 4.946710 14 O 5.003565 4.174156 2.788555 2.448080 4.828986 15 H 6.224804 5.873537 4.622202 4.704042 6.765641 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 6.063983 6.484631 3.976268 0.000000 15 H 7.293095 6.646579 3.701393 2.483203 0.000000 16 H 6.260668 5.256258 2.406584 3.096438 1.779826 17 H 6.260668 5.256258 2.406584 3.096438 1.779826 16 17 16 H 0.000000 17 H 1.762070 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 -0.982397 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 -0.416428 -1.858969 0.000000 7 6 0 -1.787288 -1.609919 0.000000 8 6 0 -2.266079 -0.309079 0.000000 9 1 0 -3.327821 -0.101092 0.000000 10 1 0 -2.478410 -2.444089 0.000000 11 1 0 -0.039366 -2.872838 0.000000 12 35 0 2.351387 -1.112335 0.000000 13 1 0 0.709953 1.338011 0.000000 14 8 0 -3.138096 2.339625 0.000000 15 1 0 -1.562971 4.259333 0.000000 16 1 0 -0.335664 3.318442 0.881035 17 1 0 -0.335664 3.318442 -0.881035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9552890 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 695.4780537586 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 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) = -2958.54980400 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0015 ********************************************************************** 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 5.616275 -0.295010 0.163419 -0.081131 0.004432 -0.029366 2 C -0.295010 6.621095 -1.383460 0.804389 0.112309 0.209699 3 C 0.163419 -1.383460 7.415587 -0.859359 -0.180244 -0.304216 4 C -0.081131 0.804389 -0.859359 9.958542 -1.448144 -0.560641 5 C 0.004432 0.112309 -0.180244 -1.448144 7.253616 0.146432 6 C -0.029366 0.209699 -0.304216 -0.560641 0.146432 6.746405 7 C -0.002359 0.026861 -0.062071 -0.421156 0.315314 -0.060723 8 C -0.071574 -0.624078 0.445796 -0.789910 -0.279089 -0.239065 9 H 0.004649 0.002238 -0.068368 0.002111 -0.002843 0.029083 10 H 0.000022 0.001720 0.023471 -0.000913 0.019258 -0.059986 11 H 0.000220 -0.000294 -0.009440 0.011341 -0.101179 0.464129 12 Br 0.003227 -0.008324 0.064909 0.095734 -0.171875 0.075572 13 H -0.013502 0.013773 -0.084752 0.433124 -0.045221 -0.000967 14 O -0.010175 0.265828 -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 -0.062071 0.445796 -0.068368 0.023471 -0.009440 0.064909 4 C -0.421156 -0.789910 0.002111 -0.000913 0.011341 0.095734 5 C 0.315314 -0.279089 -0.002843 0.019258 -0.101179 -0.171875 6 C -0.060723 -0.239065 0.029083 -0.059986 0.464129 0.075572 7 C 5.912408 0.082529 -0.076971 0.434244 -0.057914 0.055861 8 C 0.082529 6.900515 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 -0.010175 0.433092 0.388614 0.388614 2 C 0.013773 0.265828 -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 -0.499446 2 C 0.343428 3 C 0.931301 4 C -0.950321 5 C 0.337683 6 C -0.408809 7 C -0.186390 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 -0.454383 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 0.343428 3 C 0.931301 4 C -0.822708 5 C 0.337683 6 C -0.287934 7 C -0.088805 8 C 0.156137 12 Br -0.055416 14 O -0.454383 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= 105.6779 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= -1676.5297 YYYY= -1290.6539 ZZZZ= -90.8612 XXXY= 473.4228 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= 111.4486 N-N= 6.954780537586D+02 E-N=-8.438541202820D+03 KE= 2.954146613070D+03 Symmetry A' KE= 2.565550455325D+03 Symmetry A" KE= 3.885961577450D+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 0.000001383 -0.000000000 -0.000009405 2 6 0.000011984 -0.000000000 -0.000125399 3 6 0.000091697 -0.000000000 -0.000000888 4 6 -0.000146768 -0.000000000 -0.000042559 5 6 0.000058062 -0.000000000 0.000106147 6 6 -0.000003117 0.000000000 -0.000079326 7 6 -0.000034567 -0.000000000 0.000020889 8 6 -0.000017663 0.000000000 0.000017665 9 1 0.000011717 0.000000000 -0.000005940 10 1 0.000001117 0.000000000 -0.000009232 11 1 -0.000001684 0.000000000 0.000002794 12 35 0.000002847 0.000000000 -0.000010978 13 1 0.000021238 0.000000000 0.000009076 14 8 -0.000001466 -0.000000000 0.000063437 15 1 0.000024738 -0.000000000 0.000002051 16 1 -0.000009759 0.000016712 0.000030834 17 1 -0.000009759 -0.000016712 0.000030834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146768 RMS 0.000039393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071626 RMS 0.000021494 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00575 0.00636 0.00729 0.01693 0.02132 Eigenvalues --- 0.02181 0.02195 0.02212 0.02218 0.02234 Eigenvalues --- 0.02247 0.02261 0.07199 0.07368 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17368 0.22000 0.23479 0.23500 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.30908 Eigenvalues --- 0.32085 0.34453 0.34453 0.35083 0.35601 Eigenvalues --- 0.35763 0.35788 0.35928 0.42368 0.42966 Eigenvalues --- 0.46296 0.46650 0.47595 0.47950 0.97888 RFO step: Lambda=-1.29050962D-07 EMin= 5.74905992D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014608 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.78D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86188 -0.00006 0.00000 -0.00018 -0.00018 2.86170 R2 2.05540 -0.00002 0.00000 -0.00007 -0.00007 2.05533 R3 2.06572 -0.00000 0.00000 -0.00001 -0.00001 2.06571 R4 2.06572 -0.00000 0.00000 -0.00001 -0.00001 2.06571 R5 2.83989 -0.00001 0.00000 -0.00003 -0.00003 2.83985 R6 2.29497 0.00003 0.00000 0.00003 0.00003 2.29500 R7 2.64176 -0.00007 0.00000 -0.00016 -0.00016 2.64160 R8 2.64165 0.00000 0.00000 0.00000 0.00000 2.64165 R9 2.62044 0.00006 0.00000 0.00013 0.00013 2.62056 R10 2.04195 -0.00001 0.00000 -0.00002 -0.00002 2.04193 R11 2.62151 -0.00006 0.00000 -0.00012 -0.00012 2.62140 R12 3.62579 0.00001 0.00000 0.00005 0.00005 3.62583 R13 2.63295 0.00002 0.00000 0.00004 0.00004 2.63300 R14 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R15 2.61945 -0.00002 0.00000 -0.00005 -0.00005 2.61940 R16 2.04710 -0.00001 0.00000 -0.00003 -0.00003 2.04707 R17 2.04454 -0.00001 0.00000 -0.00004 -0.00004 2.04450 A1 1.89698 0.00002 0.00000 0.00011 0.00011 1.89709 A2 1.93662 -0.00004 0.00000 -0.00024 -0.00024 1.93638 A3 1.93662 -0.00004 0.00000 -0.00024 -0.00024 1.93638 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 0.00030 0.00030 1.87494 A7 2.07799 -0.00000 0.00000 -0.00002 -0.00002 2.07797 A8 2.10678 0.00006 0.00000 0.00026 0.00026 2.10704 A9 2.09842 -0.00006 0.00000 -0.00024 -0.00024 2.09818 A10 2.12944 -0.00001 0.00000 -0.00002 -0.00002 2.12942 A11 2.06950 -0.00003 0.00000 -0.00011 -0.00011 2.06939 A12 2.08425 0.00003 0.00000 0.00013 0.00013 2.08438 A13 2.08624 -0.00002 0.00000 -0.00009 -0.00009 2.08615 A14 2.11107 0.00003 0.00000 0.00018 0.00018 2.11125 A15 2.08587 -0.00001 0.00000 -0.00009 -0.00009 2.08578 A16 2.11803 -0.00000 0.00000 -0.00001 -0.00001 2.11802 A17 2.08140 -0.00001 0.00000 -0.00006 -0.00006 2.08134 A18 2.08375 0.00002 0.00000 0.00007 0.00007 2.08382 A19 2.07579 0.00001 0.00000 0.00006 0.00006 2.07586 A20 2.10083 -0.00000 0.00000 -0.00002 -0.00002 2.10081 A21 2.10656 -0.00001 0.00000 -0.00005 -0.00005 2.10652 A22 2.10319 -0.00001 0.00000 -0.00005 -0.00005 2.10314 A23 2.08297 0.00000 0.00000 0.00001 0.00001 2.08298 A24 2.09703 0.00001 0.00000 0.00004 0.00004 2.09707 A25 2.09887 -0.00001 0.00000 -0.00004 -0.00004 2.09883 A26 2.06740 0.00001 0.00000 0.00003 0.00003 2.06742 A27 2.11691 0.00000 0.00000 0.00002 0.00002 2.11693 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 2.10021 D5 1.04135 0.00000 0.00000 0.00003 0.00003 1.04138 D6 -2.10024 0.00000 0.00000 0.00003 0.00003 -2.10021 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 0.000568 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-6.452567D-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) 120.2303 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 122.0078 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.5736 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.4186 -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) 119.5117 -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) 119.3902 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.9342 -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) 119.3453 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.151 -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) -59.6649 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 120.3351 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 59.6649 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -120.3351 -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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.514442 3 6 0 1.313618 0.000000 2.244392 4 6 0 2.537101 0.000000 1.568097 5 6 0 3.718992 0.000000 2.293360 6 6 0 3.714611 0.000000 3.680597 7 6 0 2.493107 0.000000 4.350828 8 6 0 1.301750 0.000000 3.642242 9 1 0 0.346175 0.000000 4.149618 10 1 0 2.481913 0.000000 5.434048 11 1 0 4.646174 0.000000 4.230413 12 35 0 5.393701 0.000000 1.357040 13 1 0 2.575254 0.000000 0.488219 14 8 0 -1.044138 0.000000 2.134643 15 1 0 -1.030322 0.000000 -0.348521 16 1 0 0.515560 0.881035 -0.391034 17 1 0 0.515560 -0.881035 -0.391034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514442 0.000000 3 C 2.600555 1.502804 0.000000 4 C 2.982585 2.537669 1.397958 0.000000 5 C 4.369257 3.799687 2.405873 1.386677 0.000000 6 C 5.229257 4.300066 2.797759 2.418509 1.387244 7 C 5.014508 3.776330 2.414180 2.783078 2.394989 8 C 3.867878 2.494410 1.397900 2.414160 2.768130 9 H 4.164033 2.657817 2.136781 3.385913 3.849882 10 H 5.974008 4.639311 3.396884 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 3.625775 4.765774 15 H 1.087672 2.128896 3.495319 4.049683 5.434659 16 H 1.093130 2.161681 2.891123 2.949754 4.271320 17 H 1.093130 2.161681 2.891123 2.949754 4.271320 6 7 8 9 10 6 C 0.000000 7 C 1.393299 0.000000 8 C 2.413166 1.386155 0.000000 9 H 3.400933 2.156340 1.081922 0.000000 10 H 2.143394 1.083278 2.145543 2.492215 0.000000 11 H 1.081714 2.156431 3.395750 4.300757 2.476441 12 Br 2.866750 4.168479 4.686812 5.768536 5.010040 13 H 3.389604 3.863483 3.401422 4.286565 4.946710 14 O 5.003565 4.174156 2.788555 2.448080 4.828986 15 H 6.224804 5.873537 4.622202 4.704042 6.765641 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 6.063983 6.484631 3.976268 0.000000 15 H 7.293095 6.646579 3.701393 2.483203 0.000000 16 H 6.260668 5.256258 2.406584 3.096438 1.779826 17 H 6.260668 5.256258 2.406584 3.096438 1.779826 16 17 16 H 0.000000 17 H 1.762070 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 -0.982397 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 -0.416428 -1.858969 0.000000 7 6 0 -1.787288 -1.609919 0.000000 8 6 0 -2.266079 -0.309079 0.000000 9 1 0 -3.327821 -0.101092 0.000000 10 1 0 -2.478410 -2.444089 0.000000 11 1 0 -0.039366 -2.872838 0.000000 12 35 0 2.351387 -1.112335 0.000000 13 1 0 0.709953 1.338011 0.000000 14 8 0 -3.138096 2.339625 0.000000 15 1 0 -1.562971 4.259333 0.000000 16 1 0 -0.335664 3.318442 0.881035 17 1 0 -0.335664 3.318442 -0.881035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9552890 0.4764033 0.3839798 B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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=1.51444212 B2=1.50280352 B3=1.39795804 B4=1.3866768 B5=1.38724382 B6=1.39329934 B7=1.39789978 B8=1.08192155 B9=1.08327784 B10=1.08171443 B11=1.91868294 B12=1.08055235 B13=1.21444358 B14=1.08767189 B15=1.09312974 B16=1.09312974 A1=119.0600185 A2=122.0078493 A3=119.5326827 A4=121.3542379 A5=118.9342273 A6=119.4185627 A7=118.453179 A8=119.3453446 A9=120.3685354 A10=119.2555205 A11=120.9555795 A12=120.7096388 A13=108.6888612 A14=110.9602236 A15=110.9602236 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=-59.66487057 D14=59.66487057 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C8H7Br1O1\ANZOVINO\24-S ep-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C8H7OBr 3'-bromoacetphenon e conf 1 THF\\0,1\C,0.,0.,0.\C,0.,0.,1.514442118\C,1.3136176596,0.,2.2 443921644\C,2.5371012559,0.,1.5680974173\C,3.7189924293,0.,2.293359984 1\C,3.714611348,0.,3.6805968881\C,2.4931069084,0.,4.3508281514\C,1.301 7498933,0.,3.6422415695\H,0.3461752444,0.,4.1496184922\H,2.4819130832, 0.,5.4340481543\H,4.6461735489,0.,4.2304131915\Br,5.3937012612,0.,1.35 70402989\H,2.5752539139,0.,0.4882188295\O,-1.0441377492,0.,2.134643349 3\H,-1.03032177,0.,-0.3485214411\H,0.5155601851,0.8810349999,-0.391034 0927\H,0.5155601851,-0.8810349999,-0.3910340927\\Version=ES64L-G16RevC .01\State=1-A'\HF=-2958.549804\RMSD=6.155e-09\RMSF=3.939e-05\Dipole=0. 5300189,0.,-0.0857532\Quadrupole=-8.8513996,0.2060273,8.6453723,0.,4.1 566899,0.\PG=CS [SG(C8H5Br1O1),X(H2)]\\@ The archive entry for this job was punched. THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID Job cpu time: 0 days 0 hours 9 minutes 17.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 35.5 seconds. File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 24 16:30:28 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-1704971/409804/Gau-1444311.chk" -------------------------------------- C8H7OBr 3'-bromoacetphenone conf 1 THF -------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.514442118 C,0,1.3136176596,0.,2.2443921644 C,0,2.5371012559,0.,1.5680974173 C,0,3.7189924293,0.,2.2933599841 C,0,3.714611348,0.,3.6805968881 C,0,2.4931069084,0.,4.3508281514 C,0,1.3017498933,0.,3.6422415695 H,0,0.3461752444,0.,4.1496184922 H,0,2.4819130832,0.,5.4340481543 H,0,4.6461735489,0.,4.2304131915 Br,0,5.3937012612,0.,1.3570402989 H,0,2.5752539139,0.,0.4882188295 O,0,-1.0441377492,0.,2.1346433493 H,0,-1.03032177,0.,-0.3485214411 H,0,0.5155601851,0.8810349999,-0.3910340927 H,0,0.5155601851,-0.8810349999,-0.3910340927 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) 120.2303 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.0078 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.5736 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.4186 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) 119.5117 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) 119.3902 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 118.9342 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) 119.3453 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 120.151 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) -59.6649 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,14) 120.3351 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 59.6649 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,14) -120.3351 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.514442 3 6 0 1.313618 0.000000 2.244392 4 6 0 2.537101 0.000000 1.568097 5 6 0 3.718992 0.000000 2.293360 6 6 0 3.714611 0.000000 3.680597 7 6 0 2.493107 0.000000 4.350828 8 6 0 1.301750 0.000000 3.642242 9 1 0 0.346175 0.000000 4.149618 10 1 0 2.481913 0.000000 5.434048 11 1 0 4.646174 0.000000 4.230413 12 35 0 5.393701 0.000000 1.357040 13 1 0 2.575254 0.000000 0.488219 14 8 0 -1.044138 0.000000 2.134643 15 1 0 -1.030322 0.000000 -0.348521 16 1 0 0.515560 0.881035 -0.391034 17 1 0 0.515560 -0.881035 -0.391034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514442 0.000000 3 C 2.600555 1.502804 0.000000 4 C 2.982585 2.537669 1.397958 0.000000 5 C 4.369257 3.799687 2.405873 1.386677 0.000000 6 C 5.229257 4.300066 2.797759 2.418509 1.387244 7 C 5.014508 3.776330 2.414180 2.783078 2.394989 8 C 3.867878 2.494410 1.397900 2.414160 2.768130 9 H 4.164033 2.657817 2.136781 3.385913 3.849882 10 H 5.974008 4.639311 3.396884 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 3.625775 4.765774 15 H 1.087672 2.128896 3.495319 4.049683 5.434659 16 H 1.093130 2.161681 2.891123 2.949754 4.271320 17 H 1.093130 2.161681 2.891123 2.949754 4.271320 6 7 8 9 10 6 C 0.000000 7 C 1.393299 0.000000 8 C 2.413166 1.386155 0.000000 9 H 3.400933 2.156340 1.081922 0.000000 10 H 2.143394 1.083278 2.145543 2.492215 0.000000 11 H 1.081714 2.156431 3.395750 4.300757 2.476441 12 Br 2.866750 4.168479 4.686812 5.768536 5.010040 13 H 3.389604 3.863483 3.401422 4.286565 4.946710 14 O 5.003565 4.174156 2.788555 2.448080 4.828986 15 H 6.224804 5.873537 4.622202 4.704042 6.765641 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 6.063983 6.484631 3.976268 0.000000 15 H 7.293095 6.646579 3.701393 2.483203 0.000000 16 H 6.260668 5.256258 2.406584 3.096438 1.779826 17 H 6.260668 5.256258 2.406584 3.096438 1.779826 16 17 16 H 0.000000 17 H 1.762070 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 -0.982397 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 -0.416428 -1.858969 0.000000 7 6 0 -1.787288 -1.609919 0.000000 8 6 0 -2.266079 -0.309079 0.000000 9 1 0 -3.327821 -0.101092 0.000000 10 1 0 -2.478410 -2.444089 0.000000 11 1 0 -0.039366 -2.872838 0.000000 12 35 0 2.351387 -1.112335 0.000000 13 1 0 0.709953 1.338011 0.000000 14 8 0 -3.138096 2.339625 0.000000 15 1 0 -1.562971 4.259333 0.000000 16 1 0 -0.335664 3.318442 0.881035 17 1 0 -0.335664 3.318442 -0.881035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9552890 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 695.4780537586 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-1704971/409804/Gau-1444311.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=0.57D-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 0.18313055D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=2486726643. 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= 7.11D-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 -56.30341 -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 1.81445 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 5.616275 -0.295010 0.163419 -0.081131 0.004432 -0.029367 2 C -0.295010 6.621095 -1.383460 0.804389 0.112309 0.209699 3 C 0.163419 -1.383460 7.415588 -0.859359 -0.180244 -0.304216 4 C -0.081131 0.804389 -0.859359 9.958541 -1.448143 -0.560641 5 C 0.004432 0.112309 -0.180244 -1.448143 7.253616 0.146432 6 C -0.029367 0.209699 -0.304216 -0.560641 0.146432 6.746404 7 C -0.002359 0.026861 -0.062070 -0.421156 0.315314 -0.060723 8 C -0.071575 -0.624078 0.445796 -0.789910 -0.279089 -0.239065 9 H 0.004649 0.002238 -0.068368 0.002111 -0.002843 0.029083 10 H 0.000022 0.001720 0.023471 -0.000913 0.019258 -0.059986 11 H 0.000220 -0.000294 -0.009440 0.011341 -0.101179 0.464129 12 Br 0.003227 -0.008324 0.064909 0.095734 -0.171875 0.075572 13 H -0.013502 0.013773 -0.084752 0.433124 -0.045221 -0.000967 14 O -0.010175 0.265828 -0.067849 -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 -0.071575 0.004649 0.000022 0.000220 0.003227 2 C 0.026861 -0.624078 0.002238 0.001720 -0.000294 -0.008324 3 C -0.062070 0.445796 -0.068368 0.023471 -0.009440 0.064909 4 C -0.421156 -0.789910 0.002111 -0.000913 0.011341 0.095734 5 C 0.315314 -0.279089 -0.002843 0.019258 -0.101179 -0.171875 6 C -0.060723 -0.239065 0.029083 -0.059986 0.464129 0.075572 7 C 5.912408 0.082529 -0.076971 0.434244 -0.057914 0.055861 8 C 0.082529 6.900515 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 -0.010175 0.433092 0.388614 0.388614 2 C 0.013773 0.265828 -0.040767 -0.024702 -0.024702 3 C -0.084752 -0.067849 -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 -0.499446 2 C 0.343427 3 C 0.931301 4 C -0.950320 5 C 0.337683 6 C -0.408809 7 C -0.186391 8 C 0.025024 9 H 0.131114 10 H 0.097586 11 H 0.120874 12 Br -0.055416 13 H 0.127613 14 O -0.454383 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 0.156138 12 Br -0.055416 14 O -0.454383 APT charges: 1 1 C -0.121831 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 0.043847 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= -1676.5298 YYYY= -1290.6538 ZZZZ= -90.8612 XXXY= 473.4229 XXXZ= 0.0000 YYYX= 386.8676 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -563.6997 XXZZ= -288.2012 YYZZ= -245.7383 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 111.4486 N-N= 6.954780537586D+02 E-N=-8.438541196560D+03 KE= 2.954146611090D+03 Symmetry A' KE= 2.565550453969D+03 Symmetry A" KE= 3.885961571209D+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 --- -4.4199 -3.6009 -2.3636 -0.0086 -0.0081 -0.0058 Low frequencies --- 45.7113 133.3761 135.1150 Diagonal vibrational polarizability: 6.6856189 13.4179889 84.9676166 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 -- 45.7111 133.3761 135.1150 Red. masses -- 5.1241 6.0470 3.8452 Frc consts -- 0.0063 0.0634 0.0414 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 -- 156.0421 184.3617 279.5629 Red. masses -- 1.0827 4.4773 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 -- 302.1763 366.6106 428.4100 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 -- 471.9446 478.2946 603.7308 Red. masses -- 3.8373 4.4188 4.3390 Frc consts -- 0.5036 0.5956 0.9318 IR Inten -- 4.1624 0.7930 27.3721 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 -- 619.2477 672.0917 698.3506 Red. masses -- 2.9271 6.7999 2.1252 Frc consts -- 0.6613 1.8097 0.6107 IR Inten -- 0.5909 13.9263 21.5283 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 -- 787.0052 810.8168 910.0858 Red. masses -- 6.5352 1.4118 1.4396 Frc consts -- 2.3849 0.5468 0.7025 IR Inten -- 19.2635 30.7330 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 -- 946.9537 958.6120 1004.5578 Red. masses -- 1.3589 2.1734 1.3421 Frc consts -- 0.7180 1.1768 0.7979 IR Inten -- 0.4318 32.6769 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 -- 1017.6026 1048.8835 1085.0160 Red. masses -- 6.0274 1.9090 3.1141 Frc consts -- 3.6773 1.2374 2.1600 IR Inten -- 5.3676 0.6595 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 -- 1101.0287 1120.4561 1191.6268 Red. masses -- 1.8118 1.6383 1.1464 Frc consts -- 1.2941 1.2118 0.9591 IR Inten -- 0.6964 10.3368 4.3411 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 -- 1261.0072 1311.1649 1339.7885 Red. masses -- 3.1331 2.9978 1.8382 Frc consts -- 2.9354 3.0365 1.9440 IR Inten -- 220.5587 25.3055 0.8516 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 -- 1389.0702 1441.9403 1470.7814 Red. masses -- 1.3113 2.9333 1.0574 Frc consts -- 1.4907 3.5934 1.3477 IR Inten -- 39.0718 21.0205 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 -- 1480.1276 1507.0030 1599.9379 Red. masses -- 1.0467 2.2029 5.6079 Frc consts -- 1.3511 2.9476 8.4578 IR Inten -- 11.3845 8.5594 56.2456 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 -- 1624.6970 1744.5319 3033.3143 Red. masses -- 5.7052 10.7078 1.0376 Frc consts -- 8.8729 19.2002 5.6251 IR Inten -- 5.5660 209.9338 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 -- 3088.2281 3141.5431 3175.5017 Red. masses -- 1.0991 1.1011 1.0884 Frc consts -- 6.1760 6.4027 6.4667 IR Inten -- 5.6650 10.1464 5.8751 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 -- 3199.7752 3204.0561 3209.5046 Red. masses -- 1.0917 1.0941 1.0906 Frc consts -- 6.5858 6.6177 6.6188 IR Inten -- 0.1991 4.2193 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 -- 923.004851 3788.263695 4700.094018 X 0.818361 0.574704 0.000000 Y -0.574704 0.818361 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 333636.4 (Joules/Mol) 79.74100 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.77 191.90 194.40 224.51 265.26 (Kelvin) 402.23 434.76 527.47 616.39 679.02 688.16 868.63 890.96 966.99 1004.77 1132.32 1166.58 1309.41 1362.46 1379.23 1445.33 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 4364.26 4443.27 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 0.164210D-41 -41.784599 -96.212595 Total V=0 0.463410D+17 16.665966 38.374804 Vib (Bot) 0.103355D-55 -55.985667 -128.911762 Vib (Bot) 1 0.452417D+01 0.655539 1.509434 Vib (Bot) 2 0.152719D+01 0.183893 0.423429 Vib (Bot) 3 0.150686D+01 0.178072 0.410026 Vib (Bot) 4 0.129714D+01 0.112987 0.260162 Vib (Bot) 5 0.108778D+01 0.036541 0.084139 Vib (Bot) 6 0.687880D+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 0.407214D+00 -0.390178 -0.898417 Vib (Bot) 10 0.356816D+00 -0.447556 -1.030535 Vib (Bot) 11 0.350183D+00 -0.455705 -1.049299 Vib (Bot) 12 0.246378D+00 -0.608397 -1.400887 Vib (Bot) 13 0.236346D+00 -0.626452 -1.442460 Vib (V=0) 0.291674D+03 2.464898 5.675638 Vib (V=0) 1 0.505172D+01 0.703439 1.619728 Vib (V=0) 2 0.210696D+01 0.323655 0.745244 Vib (V=0) 3 0.208765D+01 0.319657 0.736037 Vib (V=0) 4 0.189017D+01 0.276501 0.636667 Vib (V=0) 5 0.169719D+01 0.229731 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 0.051686 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 0.000001380 -0.000000000 -0.000009441 2 6 0.000012083 0.000000000 -0.000125485 3 6 0.000091725 0.000000000 -0.000000876 4 6 -0.000146641 0.000000000 -0.000042546 5 6 0.000057963 0.000000000 0.000106161 6 6 -0.000003095 -0.000000000 -0.000079399 7 6 -0.000034577 0.000000000 0.000020906 8 6 -0.000017649 0.000000000 0.000017686 9 1 0.000011715 0.000000000 -0.000005938 10 1 0.000001115 0.000000000 -0.000009245 11 1 -0.000001703 -0.000000000 0.000002787 12 35 0.000002827 0.000000000 -0.000010961 13 1 0.000021231 0.000000000 0.000009120 14 8 -0.000001582 0.000000000 0.000063497 15 1 0.000024733 -0.000000000 0.000002052 16 1 -0.000009763 0.000016707 0.000030841 17 1 -0.000009763 -0.000016707 0.000030841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146641 RMS 0.000039394 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071619 RMS 0.000021493 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= 24.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017446 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.68D-12 for atom 13. 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 2.06572 -0.00000 0.00000 -0.00002 -0.00002 2.06570 R4 2.06572 -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 2.04414 0.00000 0.00000 0.00001 0.00001 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 -0.00024 -0.00024 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 0.00005 0.00005 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 0.000729 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-8.758606D-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) 120.2303 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 122.0078 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.5736 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.4186 -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) 119.5117 -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) 119.3902 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.9342 -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) 119.3453 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.151 -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) -59.6649 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 120.3351 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 59.6649 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -120.3351 -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 0.455214D+01 x 0.530021D+00 0.134718D+01 0.449371D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.857539D-01 -0.217965D+00 -0.727052D+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 0.804925D+02 0.119278D+02 0.132714D+02 xx 0.161676D+03 0.239579D+02 0.266567D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.697756D+02 0.103397D+02 0.115044D+02 zx -0.270384D+01 -0.400668D+00 -0.445803D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.126811D+03 0.187914D+02 0.209083D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 -0.00000000 0.00000000 6 2.82514270 0.00000000 -0.45708928 6 4.58331726 0.00000000 1.77310821 6 3.69098343 -0.00000000 4.25959666 6 5.40065592 -0.00000000 6.24547743 6 7.98717912 0.00000000 5.81860850 6 8.86879907 0.00000000 3.33764218 6 7.18737810 0.00000000 1.32907004 1 7.84546155 0.00000000 -0.60666013 1 10.88613237 0.00000000 2.98982275 1 9.29400795 0.00000000 7.39046191 35 4.15944290 -0.00000000 9.65219273 1 1.68802015 -0.00000000 4.65669842 8 3.66696611 0.00000000 -2.59208370 1 -0.96112742 0.00000000 -1.81684106 1 -0.57385493 -1.66491486 1.07978282 1 -0.57385493 1.66491486 1.07978282 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 0.455214D+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 0.455214D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.119421D+03 0.176963D+02 0.196898D+02 aniso 0.804925D+02 0.119278D+02 0.132714D+02 xx 0.126848D+03 0.187969D+02 0.209143D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.697756D+02 0.103397D+02 0.115044D+02 zx 0.293114D+01 0.434350D+00 0.483280D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.161639D+03 0.239524D+02 0.266507D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C8H7Br1O1\ANZOVINO\24-S ep-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C8H7OBr 3'-bromoacetphenone conf 1 THF\\0,1\C,0.,0.,0. \C,0.,0.,1.514442118\C,1.3136176596,0.,2.2443921644\C,2.5371012559,0., 1.5680974173\C,3.7189924293,0.,2.2933599841\C,3.714611348,0.,3.6805968 881\C,2.4931069084,0.,4.3508281514\C,1.3017498933,0.,3.6422415695\H,0. 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job was punched. REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 44 minutes 5.6 seconds. Elapsed time: 0 days 0 hours 2 minutes 46.7 seconds. File lengths (MBytes): RWF= 194 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 24 16:33:15 2026.