Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/409817/Gau-87890.inp" -scrdir="/scratch/webmo-1704971/409817/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 87891. 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 ****************************************** -------------------------- #N B3LYP/6-311+G(2d,p) NMR -------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,74=-5/1,2,3,8; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ---------------------------------- C8H7OBr 3'-bromoacetphenone conf 1 ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 5 A9 4 D8 0 Br 5 B11 4 A10 3 D9 0 H 4 B12 3 A11 8 D10 0 O 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.51444 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 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 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 0.18313052D+03 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 17 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 4.72D-13 3.33D-08 XBig12= 8.76D+01 3.08D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 4.72D-13 3.33D-08 XBig12= 2.33D-01 3.02D-01. 3 vectors produced by pass 2 Test12= 4.72D-13 3.33D-08 XBig12= 3.14D-03 2.79D-02. 3 vectors produced by pass 3 Test12= 4.72D-13 3.33D-08 XBig12= 1.36D-05 9.40D-04. 3 vectors produced by pass 4 Test12= 4.72D-13 3.33D-08 XBig12= 2.80D-08 3.33D-05. 3 vectors produced by pass 5 Test12= 4.72D-13 3.33D-08 XBig12= 4.70D-11 1.95D-06. 3 vectors produced by pass 6 Test12= 4.72D-13 3.33D-08 XBig12= 9.77D-14 9.57D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 155.7837 Anisotropy = 44.0665 XX= 148.0402 YX= 20.6132 ZX= -0.0000 XY= 14.9575 YY= 176.6401 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 142.6708 Eigenvalues: 139.5190 142.6708 185.1614 2 C Isotropic = -18.1208 Anisotropy = 165.1983 XX= -39.9970 YX= 2.3833 ZX= -0.0000 XY= 2.9055 YY= -106.3769 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 92.0114 Eigenvalues: -106.4820 -39.8919 92.0114 3 C Isotropic = 39.5515 Anisotropy = 167.8594 XX= 5.1809 YX= 25.6270 ZX= 0.0000 XY= 26.4938 YY= -37.9842 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 151.4577 Eigenvalues: -50.2388 17.4355 151.4577 4 C Isotropic = 45.2931 Anisotropy = 152.4029 XX= 3.1508 YX= -30.1418 ZX= -0.0000 XY= -49.6288 YY= -14.1667 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 146.8950 Eigenvalues: -46.3222 35.3064 146.8950 5 C Isotropic = 35.7949 Anisotropy = 117.7714 XX= -52.8887 YX= 17.9798 ZX= 0.0000 XY= 18.8672 YY= 45.9643 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 114.3092 Eigenvalues: -56.2108 49.2863 114.3092 6 C Isotropic = 42.1462 Anisotropy = 161.8260 XX= 26.4831 YX= 33.1847 ZX= -0.0000 XY= 31.8747 YY= -50.0746 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 150.0302 Eigenvalues: -62.0297 38.4382 150.0302 7 C Isotropic = 49.0011 Anisotropy = 179.9580 XX= -4.7785 YX= -48.6079 ZX= -0.0000 XY= -47.4045 YY= -17.1913 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 168.9731 Eigenvalues: -59.3906 37.4208 168.9731 8 C Isotropic = 51.4197 Anisotropy = 200.1243 XX= -52.8088 YX= 1.1072 ZX= 0.0000 XY= 12.8831 YY= 22.2320 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 184.8359 Eigenvalues: -53.4553 22.8785 184.8359 9 H Isotropic = 23.4776 Anisotropy = 6.3421 XX= 23.2305 YX= -0.0809 ZX= 0.0000 XY= 0.3815 YY= 27.7006 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 19.5017 Eigenvalues: 19.5017 23.2254 27.7056 10 H Isotropic = 24.3402 Anisotropy = 5.3376 XX= 26.7767 YX= -1.8087 ZX= 0.0000 XY= -1.5505 YY= 25.3840 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 20.8599 Eigenvalues: 20.8599 24.2621 27.8986 11 H Isotropic = 24.1146 Anisotropy = 9.8079 XX= 28.9760 YX= 3.9387 ZX= 0.0000 XY= 2.9150 YY= 23.6517 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 19.7162 Eigenvalues: 19.7162 21.9744 30.6532 12 Br Isotropic = 1954.3091 Anisotropy = 1495.0118 XX= 2910.8806 YX= -235.2858 ZX= 0.0000 XY= -237.2955 YY= 1558.7368 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 1393.3099 Eigenvalues: 1393.3099 1518.6338 2950.9836 13 H Isotropic = 23.7557 Anisotropy = 12.7793 XX= 24.8658 YX= -5.4465 ZX= 0.0000 XY= -6.1624 YY= 27.7281 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 18.6732 Eigenvalues: 18.6732 20.3187 32.2752 14 O Isotropic = -303.9419 Anisotropy = 978.3223 XX= -849.3576 YX= 89.4483 ZX= -0.0000 XY= 139.2962 YY= -410.7409 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 348.2730 Eigenvalues: -877.3895 -382.7091 348.2730 15 H Isotropic = 29.7338 Anisotropy = 6.4967 XX= 29.7234 YX= -0.0226 ZX= 0.0000 XY= -3.8460 YY= 33.2032 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 26.2750 Eigenvalues: 26.2750 28.8616 34.0650 16 H Isotropic = 29.2242 Anisotropy = 4.0788 XX= 29.2520 YX= -1.5647 ZX= 2.0903 XY= 0.4559 YY= 30.1342 ZY= 1.4991 XZ= 3.5358 YZ= 1.8644 ZZ= 28.2864 Eigenvalues: 25.3432 30.3860 31.9434 17 H Isotropic = 29.2242 Anisotropy = 4.0788 XX= 29.2520 YX= -1.5647 ZX= -2.0903 XY= 0.4559 YY= 30.1342 ZY= -1.4991 XZ= -3.5358 YZ= -1.8644 ZZ= 28.2864 Eigenvalues: 25.3432 30.3860 31.9434 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.82934 -62.48355 -56.30342 -56.29948 -56.29939 Alpha occ. eigenvalues -- -19.12354 -10.27581 -10.24926 -10.20828 -10.20673 Alpha occ. eigenvalues -- -10.20652 -10.20094 -10.19650 -10.18421 -8.70198 Alpha occ. eigenvalues -- -6.53311 -6.52049 -6.52026 -2.64347 -2.63976 Alpha occ. eigenvalues -- -2.63965 -2.62957 -2.62954 -1.05833 -0.89891 Alpha occ. eigenvalues -- -0.82461 -0.79571 -0.75050 -0.74735 -0.65700 Alpha occ. eigenvalues -- -0.62488 -0.56258 -0.53413 -0.49828 -0.48099 Alpha occ. eigenvalues -- -0.46694 -0.46093 -0.43910 -0.43518 -0.41158 Alpha occ. eigenvalues -- -0.41024 -0.38672 -0.37825 -0.37033 -0.32905 Alpha occ. eigenvalues -- -0.30536 -0.28685 -0.26957 -0.26333 Alpha virt. eigenvalues -- -0.08055 -0.04055 -0.02728 -0.00626 0.00779 Alpha virt. eigenvalues -- 0.00937 0.01904 0.03256 0.03623 0.03729 Alpha virt. eigenvalues -- 0.04624 0.05629 0.06133 0.06338 0.06688 Alpha virt. eigenvalues -- 0.07447 0.08584 0.09258 0.09993 0.10041 Alpha virt. eigenvalues -- 0.10310 0.11663 0.12290 0.13128 0.13319 Alpha virt. eigenvalues -- 0.14463 0.14874 0.14955 0.15536 0.15800 Alpha virt. eigenvalues -- 0.16802 0.16899 0.16944 0.18628 0.19089 Alpha virt. eigenvalues -- 0.19972 0.20148 0.21473 0.21555 0.21796 Alpha virt. eigenvalues -- 0.22310 0.22668 0.23763 0.24186 0.25224 Alpha virt. eigenvalues -- 0.25602 0.26149 0.27026 0.27979 0.29275 Alpha virt. eigenvalues -- 0.29325 0.30119 0.30847 0.32006 0.32661 Alpha virt. eigenvalues -- 0.32877 0.33837 0.35169 0.37309 0.39131 Alpha virt. eigenvalues -- 0.39996 0.40889 0.41492 0.41813 0.43009 Alpha virt. eigenvalues -- 0.44730 0.46344 0.47374 0.49865 0.49872 Alpha virt. eigenvalues -- 0.50182 0.52038 0.52236 0.53021 0.54104 Alpha virt. eigenvalues -- 0.54409 0.55279 0.56045 0.56729 0.58763 Alpha virt. eigenvalues -- 0.59187 0.59964 0.60548 0.61306 0.62085 Alpha virt. eigenvalues -- 0.62785 0.64369 0.65377 0.65579 0.67727 Alpha virt. eigenvalues -- 0.68119 0.68315 0.68797 0.70530 0.72348 Alpha virt. eigenvalues -- 0.73476 0.74586 0.76171 0.77031 0.78155 Alpha virt. eigenvalues -- 0.79380 0.80063 0.80673 0.81362 0.81796 Alpha virt. eigenvalues -- 0.82934 0.84120 0.86722 0.88613 0.88940 Alpha virt. eigenvalues -- 0.90607 0.93578 0.98878 0.99644 1.00329 Alpha virt. eigenvalues -- 1.03121 1.04864 1.05444 1.09275 1.10397 Alpha virt. eigenvalues -- 1.10598 1.12998 1.13811 1.15586 1.16188 Alpha virt. eigenvalues -- 1.17136 1.19359 1.20855 1.22550 1.24257 Alpha virt. eigenvalues -- 1.26427 1.28804 1.29144 1.29385 1.31126 Alpha virt. eigenvalues -- 1.31740 1.31776 1.33142 1.34737 1.39644 Alpha virt. eigenvalues -- 1.43762 1.45633 1.48021 1.50426 1.52749 Alpha virt. eigenvalues -- 1.53874 1.57382 1.59822 1.63314 1.65837 Alpha virt. eigenvalues -- 1.68296 1.69699 1.70068 1.75065 1.77600 Alpha virt. eigenvalues -- 1.79424 1.81444 1.82301 1.84241 1.88248 Alpha virt. eigenvalues -- 1.88725 1.92545 1.93998 1.96171 1.97064 Alpha virt. eigenvalues -- 1.97989 2.01785 2.10170 2.11182 2.13775 Alpha virt. eigenvalues -- 2.18587 2.22135 2.23594 2.24106 2.27210 Alpha virt. eigenvalues -- 2.30957 2.34194 2.36918 2.40203 2.45839 Alpha virt. eigenvalues -- 2.48165 2.54564 2.57267 2.60688 2.62215 Alpha virt. eigenvalues -- 2.63478 2.63726 2.69968 2.72245 2.73767 Alpha virt. eigenvalues -- 2.76024 2.78264 2.79068 2.79766 2.81275 Alpha virt. eigenvalues -- 2.82301 2.85758 2.91804 2.95973 2.99990 Alpha virt. eigenvalues -- 3.04301 3.06529 3.07936 3.08310 3.13021 Alpha virt. eigenvalues -- 3.13385 3.16594 3.18475 3.18831 3.26116 Alpha virt. eigenvalues -- 3.26161 3.27937 3.30553 3.32282 3.33298 Alpha virt. eigenvalues -- 3.34807 3.37228 3.37730 3.39945 3.43040 Alpha virt. eigenvalues -- 3.44947 3.45633 3.47606 3.50414 3.52747 Alpha virt. eigenvalues -- 3.55164 3.55842 3.56904 3.58026 3.59915 Alpha virt. eigenvalues -- 3.60158 3.62073 3.64601 3.65988 3.66848 Alpha virt. eigenvalues -- 3.72407 3.75500 3.76788 3.78052 3.85470 Alpha virt. eigenvalues -- 3.87366 3.89122 3.90527 3.92300 3.96680 Alpha virt. eigenvalues -- 4.01957 4.06931 4.11588 4.15028 4.18637 Alpha virt. eigenvalues -- 4.29156 4.36019 4.46175 4.56036 4.64767 Alpha virt. eigenvalues -- 4.76537 4.88884 5.07097 5.26239 5.38981 Alpha virt. eigenvalues -- 6.04325 6.18549 6.23728 6.24407 6.40304 Alpha virt. eigenvalues -- 6.41892 6.80737 6.86738 6.97562 7.04391 Alpha virt. eigenvalues -- 7.24243 7.28924 7.55588 7.68849 7.86694 Alpha virt. eigenvalues -- 23.62383 23.92407 23.98497 23.99465 24.07055 Alpha virt. eigenvalues -- 24.10103 24.13651 24.17805 48.10859 50.04244 Alpha virt. eigenvalues -- 289.76354 289.89835 290.096251020.94864 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.616275 -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 -0.859358 -0.180244 -0.304216 4 C -0.081131 0.804389 -0.859358 9.958542 -1.448143 -0.560641 5 C 0.004432 0.112309 -0.180244 -1.448143 7.253616 0.146432 6 C -0.029366 0.209699 -0.304216 -0.560641 0.146432 6.746404 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 0.156138 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 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-15\SP\RB3LYP\6-311+G(2d,p)\C8H7Br1O1\ANZOVINO\24-Se p-2026\0\\#N B3LYP/6-311+G(2d,p) NMR\\C8H7OBr 3'-bromoacetphenone conf 1\\0,1\C\C,1,1.514442118\C,2,1.502803522,1,119.0600185\C,3,1.39795804 5,2,122.0078493,1,0.,0\C,4,1.386676796,3,119.5326827,2,180.,0\C,5,1.38 7243822,4,121.3542379,3,0.,0\C,6,1.393299337,5,118.9342273,4,0.,0\C,3, 1.397899783,4,119.4185627,5,0.,0\H,8,1.081921555,3,118.453179,4,180.,0 \H,7,1.083277839,6,119.3453446,5,180.,0\H,6,1.081714427,5,120.3685354, 4,180.,0\Br,5,1.91868294,4,119.2555205,3,180.,0\H,4,1.080552354,3,120. 9555795,8,180.,0\O,2,1.214443579,1,120.7096388,3,180.,0\H,1,1.08767189 2,2,108.6888612,3,180.,0\H,1,1.093129744,2,110.9602236,3,-59.66487057, 0\H,1,1.093129744,2,110.9602236,3,59.66487057,0\\Version=ES64L-G16RevC .01\State=1-A'\HF=-2958.549804\RMSD=6.169e-09\Dipole=0.5300189,0.,-0.0 857532\Quadrupole=-8.8513996,0.2060273,8.6453723,0.,4.1566899,0.\PG=CS [SG(C8H5Br1O1),X(H2)]\\@ The archive entry for this job was punched. REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 11 minutes 53.3 seconds. Elapsed time: 0 days 0 hours 11 minutes 55.5 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 24 16:46:08 2026.