Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/115930/Gau-9083.inp" -scrdir="/scratch/webmo-13362/115930/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9084. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 28-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 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 4'-bromoacetophenone ---------------------------- 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 8 A8 3 D7 0 Br 6 B10 7 A9 8 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 3 A11 8 D10 0 O 2 B13 3 A12 4 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 1.51497 B2 1.49839 B3 1.39729 B4 1.38965 B5 1.38773 B6 1.39095 B7 1.39894 B8 1.08238 B9 1.08168 B10 1.9131 B11 1.08149 B12 1.08223 B13 1.21567 B14 1.0876 B15 1.09313 B16 1.09313 A1 119.02191 A2 122.72338 A3 120.89695 A4 119.04295 A5 121.27802 A6 118.75977 A7 118.42362 A8 120.64932 A9 119.39824 A10 120.37946 A11 120.5545 A12 120.41723 A13 108.69406 A14 110.96238 A15 110.96238 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 -59.69704 D14 59.69704 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 1.514973 3 6 0 1.310246 0.000000 2.241909 4 6 0 2.541054 0.000000 1.580442 5 6 0 3.734109 0.000000 2.293011 6 6 0 3.690389 0.000000 3.680048 7 6 0 2.479436 0.000000 4.364409 8 6 0 1.297914 0.000000 3.640793 9 1 0 0.341508 0.000000 4.147580 10 1 0 2.463658 0.000000 5.445978 11 35 0 5.328012 0.000000 4.669062 12 1 0 4.683869 0.000000 1.775742 13 1 0 2.584482 0.000000 0.499086 14 8 0 -1.046803 0.000000 2.133086 15 1 0 -1.030225 0.000000 -0.348593 16 1 0 0.515058 0.881312 -0.391073 17 1 0 0.515058 -0.881312 -0.391073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514973 0.000000 3 C 2.596710 1.498392 0.000000 4 C 2.992449 2.541897 1.397293 0.000000 5 C 4.381948 3.814304 2.424402 1.389653 0.000000 6 C 5.211691 4.278612 2.780886 2.393599 1.387726 7 C 5.019529 3.777153 2.423223 2.784648 2.421754 8 C 3.865224 2.490721 1.398938 2.406334 2.784163 9 H 4.161616 2.654665 2.137763 3.380562 3.866415 10 H 5.977315 4.639225 3.405352 3.866311 3.399302 11 Br 7.084339 6.191606 4.693987 4.160133 2.861144 12 H 5.009181 4.691122 3.405679 2.151697 1.081485 13 H 2.632230 2.776972 2.158961 1.082228 2.130683 14 O 2.376100 1.215672 2.359559 3.630169 4.783586 15 H 1.087603 2.129376 3.491204 4.058967 5.447655 16 H 1.093130 2.162176 2.888188 2.961121 4.282908 17 H 1.093130 2.162176 2.888188 2.961121 4.282908 6 7 8 9 10 6 C 0.000000 7 C 1.390955 0.000000 8 C 2.392797 1.385502 0.000000 9 H 3.381359 2.148895 1.082379 0.000000 10 H 2.150204 1.081685 2.148873 2.487842 0.000000 11 Br 1.913102 2.864821 4.159210 5.013697 2.967848 12 H 2.147879 3.400105 3.865631 4.947899 4.289518 13 H 3.367722 3.866749 3.394934 4.282807 4.948368 14 O 4.983380 4.172908 2.787629 2.446548 4.826862 15 H 6.205977 5.876232 4.619029 4.700769 6.766408 16 H 5.237696 5.220162 4.200657 4.626684 6.216504 17 H 5.237696 5.220162 4.200657 4.626684 6.216504 11 12 13 14 15 11 Br 0.000000 12 H 2.964156 0.000000 13 H 4.991559 2.457087 0.000000 14 O 6.860717 5.741802 3.981982 0.000000 15 H 8.099632 6.096201 3.712771 2.481734 0.000000 16 H 7.038906 4.780249 2.419010 3.096368 1.779443 17 H 7.038906 4.780249 2.419010 3.096368 1.779443 16 17 16 H 0.000000 17 H 1.762624 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 -1.096859 -4.085778 0.000000 2 6 0 0.177003 -3.265766 0.000000 3 6 0 0.079048 -1.770579 0.000000 4 6 0 -1.143347 -1.093690 0.000000 5 6 0 -1.189952 0.295181 0.000000 6 6 0 0.000000 1.009183 0.000000 7 6 0 1.230897 0.361381 0.000000 8 6 0 1.261971 -1.023772 0.000000 9 1 0 2.205777 -1.553654 0.000000 10 1 0 2.148873 0.933537 0.000000 11 35 0 -0.054789 2.921500 0.000000 12 1 0 -2.138974 0.813802 0.000000 13 1 0 -2.076109 -1.642481 0.000000 14 8 0 1.263346 -3.811401 0.000000 15 1 0 -0.832341 -5.140724 0.000000 16 1 0 -1.704478 -3.864369 0.881312 17 1 0 -1.704478 -3.864369 -0.881312 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6993754 0.3686188 0.3359143 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 686.1162512431 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) = -2958.55036401 A.U. after 14 cycles NFock= 14 Conv=0.64D-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 0.18440056D+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. 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= 1.23D+02 4.63D+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= 2.72D-01 2.63D-01. 3 vectors produced by pass 2 Test12= 4.72D-13 3.33D-08 XBig12= 2.39D-03 2.36D-02. 3 vectors produced by pass 3 Test12= 4.72D-13 3.33D-08 XBig12= 1.05D-05 9.36D-04. 3 vectors produced by pass 4 Test12= 4.72D-13 3.33D-08 XBig12= 3.29D-08 5.69D-05. 3 vectors produced by pass 5 Test12= 4.72D-13 3.33D-08 XBig12= 1.43D-10 5.43D-06. 3 vectors produced by pass 6 Test12= 4.72D-13 3.33D-08 XBig12= 5.16D-13 2.19D-07. 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 = 155.8372 Anisotropy = 44.3800 XX= 161.8247 YX= 25.6298 ZX= 0.0000 XY= 20.0891 YY= 163.2809 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 142.4059 Eigenvalues: 139.6818 142.4059 185.4238 2 C Isotropic = -17.9835 Anisotropy = 166.1666 XX= -46.7482 YX= -18.3081 ZX= 0.0000 XY= -16.6034 YY= -99.9966 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 92.7942 Eigenvalues: -105.2087 -41.5361 92.7942 3 C Isotropic = 42.7646 Anisotropy = 176.0973 XX= 13.9686 YX= 4.7422 ZX= 0.0000 XY= 7.4252 YY= -45.8376 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 160.1627 Eigenvalues: -46.4502 14.5812 160.1627 4 C Isotropic = 48.4024 Anisotropy = 176.7405 XX= -26.2879 YX= -27.7773 ZX= 0.0000 XY= -46.8882 YY= 5.2657 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 166.2294 Eigenvalues: -51.0407 30.0184 166.2294 5 C Isotropic = 47.5018 Anisotropy = 153.5795 XX= -31.4955 YX= 44.0779 ZX= 0.0000 XY= 40.9257 YY= 24.1127 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 149.8881 Eigenvalues: -54.4799 47.0971 149.8881 6 C Isotropic = 28.9849 Anisotropy = 128.7683 XX= 36.1101 YX= 5.1084 ZX= 0.0000 XY= 2.7942 YY= -63.9859 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 114.8304 Eigenvalues: -64.1416 36.2658 114.8304 7 C Isotropic = 46.3099 Anisotropy = 154.6915 XX= -29.6975 YX= -44.1487 ZX= 0.0000 XY= -41.6187 YY= 19.1897 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 149.4376 Eigenvalues: -54.6149 44.1070 149.4376 8 C Isotropic = 48.2180 Anisotropy = 193.5743 XX= -41.4050 YX= 23.0937 ZX= 0.0000 XY= 36.6235 YY= 8.7915 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 177.2676 Eigenvalues: -55.3126 22.6991 177.2676 9 H Isotropic = 23.4596 Anisotropy = 6.9131 XX= 23.3156 YX= 1.0622 ZX= 0.0000 XY= 1.6367 YY= 27.6852 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.3779 Eigenvalues: 19.3779 22.9325 28.0684 10 H Isotropic = 24.1819 Anisotropy = 9.7211 XX= 25.3557 YX= -3.5814 ZX= 0.0000 XY= -4.2410 YY= 27.7801 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.4099 Eigenvalues: 19.4099 22.4732 30.6627 11 Br Isotropic = 1934.2957 Anisotropy = 1467.0817 XX= 1483.0634 YX= -41.6918 ZX= 0.0000 XY= -43.7526 YY= 2911.0732 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 1408.7506 Eigenvalues: 1408.7506 1481.7864 2912.3502 12 H Isotropic = 24.2611 Anisotropy = 9.8531 XX= 24.7638 YX= 3.4298 ZX= 0.0000 XY= 4.1437 YY= 28.4659 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.5535 Eigenvalues: 19.5535 22.3999 30.8298 13 H Isotropic = 23.9970 Anisotropy = 8.5407 XX= 22.5922 YX= -0.9303 ZX= 0.0000 XY= -2.7745 YY= 29.2074 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.1914 Eigenvalues: 20.1914 22.1088 29.6908 14 O Isotropic = -299.3572 Anisotropy = 973.6942 XX= -731.1926 YX= 196.8709 ZX= 0.0000 XY= 247.7711 YY= -516.6513 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 349.7722 Eigenvalues: -870.7693 -377.0746 349.7722 15 H Isotropic = 29.7929 Anisotropy = 6.2687 XX= 28.9539 YX= 1.5981 ZX= 0.0000 XY= -2.3046 YY= 33.9471 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 26.4776 Eigenvalues: 26.4776 28.9290 33.9720 16 H Isotropic = 29.2313 Anisotropy = 4.4651 XX= 29.2032 YX= -0.7943 ZX= -2.5461 XY= 1.1185 YY= 30.1187 ZY= -0.6810 XZ= -3.9697 YZ= -0.5575 ZZ= 28.3721 Eigenvalues: 25.4755 30.0104 32.2080 17 H Isotropic = 29.2313 Anisotropy = 4.4651 XX= 29.2032 YX= -0.7943 ZX= 2.5461 XY= 1.1185 YY= 30.1187 ZY= 0.6810 XZ= 3.9697 YZ= 0.5575 ZZ= 28.3721 Eigenvalues: 25.4755 30.0104 32.2080 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 -- -482.83070 -62.48492 -56.30477 -56.30089 -56.30073 Alpha occ. eigenvalues -- -19.12119 -10.27374 -10.25225 -10.20706 -10.20420 Alpha occ. eigenvalues -- -10.20285 -10.20251 -10.19972 -10.18354 -8.70339 Alpha occ. eigenvalues -- -6.53448 -6.52204 -6.52158 -2.64486 -2.64124 Alpha occ. eigenvalues -- -2.64095 -2.63100 -2.63098 -1.05572 -0.89884 Alpha occ. eigenvalues -- -0.82900 -0.78282 -0.77061 -0.73864 -0.64185 Alpha occ. eigenvalues -- -0.63605 -0.57667 -0.51820 -0.49703 -0.47654 Alpha occ. eigenvalues -- -0.46446 -0.45982 -0.45431 -0.43660 -0.41038 Alpha occ. eigenvalues -- -0.40635 -0.38072 -0.37758 -0.37559 -0.32911 Alpha occ. eigenvalues -- -0.30521 -0.28626 -0.26813 -0.26455 Alpha virt. eigenvalues -- -0.07925 -0.04102 -0.02667 -0.00647 0.00705 Alpha virt. eigenvalues -- 0.00849 0.01927 0.03480 0.03564 0.03804 Alpha virt. eigenvalues -- 0.04528 0.05404 0.05795 0.06526 0.07290 Alpha virt. eigenvalues -- 0.07586 0.08281 0.08634 0.09408 0.10906 Alpha virt. eigenvalues -- 0.11029 0.11346 0.12972 0.13065 0.13318 Alpha virt. eigenvalues -- 0.13912 0.14173 0.15082 0.15502 0.15712 Alpha virt. eigenvalues -- 0.16972 0.17954 0.18263 0.18300 0.19147 Alpha virt. eigenvalues -- 0.19903 0.19966 0.20535 0.21102 0.21886 Alpha virt. eigenvalues -- 0.22598 0.23021 0.23283 0.24170 0.24244 Alpha virt. eigenvalues -- 0.26046 0.26685 0.27076 0.27873 0.28514 Alpha virt. eigenvalues -- 0.29508 0.29550 0.31349 0.31970 0.32655 Alpha virt. eigenvalues -- 0.32799 0.35019 0.35336 0.37327 0.38348 Alpha virt. eigenvalues -- 0.39635 0.40767 0.41299 0.41677 0.43816 Alpha virt. eigenvalues -- 0.45389 0.45804 0.47910 0.48337 0.49993 Alpha virt. eigenvalues -- 0.50164 0.51503 0.51540 0.53254 0.53289 Alpha virt. eigenvalues -- 0.54381 0.54425 0.56567 0.57123 0.58511 Alpha virt. eigenvalues -- 0.59203 0.60419 0.60900 0.61320 0.62027 Alpha virt. eigenvalues -- 0.62460 0.64231 0.64982 0.66628 0.67725 Alpha virt. eigenvalues -- 0.67902 0.68531 0.69301 0.70770 0.71779 Alpha virt. eigenvalues -- 0.74345 0.74823 0.75423 0.77078 0.77284 Alpha virt. eigenvalues -- 0.78081 0.79717 0.81170 0.81301 0.83221 Alpha virt. eigenvalues -- 0.84014 0.84269 0.85094 0.88994 0.89334 Alpha virt. eigenvalues -- 0.89852 0.96482 0.97920 0.98475 1.00008 Alpha virt. eigenvalues -- 1.02233 1.04146 1.05414 1.09052 1.10481 Alpha virt. eigenvalues -- 1.11097 1.13597 1.14310 1.14686 1.14942 Alpha virt. eigenvalues -- 1.15919 1.19560 1.19985 1.23107 1.23751 Alpha virt. eigenvalues -- 1.26723 1.28578 1.28769 1.29273 1.30985 Alpha virt. eigenvalues -- 1.32171 1.32524 1.32630 1.34838 1.39557 Alpha virt. eigenvalues -- 1.43791 1.45225 1.48460 1.50422 1.51989 Alpha virt. eigenvalues -- 1.54680 1.58185 1.59867 1.63406 1.67726 Alpha virt. eigenvalues -- 1.69524 1.70623 1.71942 1.74820 1.75959 Alpha virt. eigenvalues -- 1.77700 1.81255 1.81515 1.84070 1.87424 Alpha virt. eigenvalues -- 1.87578 1.93209 1.95875 1.96206 1.97318 Alpha virt. eigenvalues -- 1.99869 2.00881 2.09526 2.10080 2.14310 Alpha virt. eigenvalues -- 2.18658 2.22154 2.23078 2.25689 2.26680 Alpha virt. eigenvalues -- 2.33200 2.34314 2.36777 2.37003 2.43596 Alpha virt. eigenvalues -- 2.48391 2.52311 2.56789 2.60673 2.62083 Alpha virt. eigenvalues -- 2.63933 2.64411 2.71179 2.73043 2.73817 Alpha virt. eigenvalues -- 2.76497 2.77462 2.78471 2.79185 2.82662 Alpha virt. eigenvalues -- 2.85647 2.88194 2.91836 2.94377 2.99149 Alpha virt. eigenvalues -- 3.04171 3.04582 3.07929 3.09467 3.10012 Alpha virt. eigenvalues -- 3.11885 3.16405 3.18412 3.19344 3.25551 Alpha virt. eigenvalues -- 3.26553 3.28924 3.30766 3.33125 3.33540 Alpha virt. eigenvalues -- 3.35329 3.36579 3.37727 3.41396 3.42178 Alpha virt. eigenvalues -- 3.45679 3.45968 3.46485 3.51944 3.53223 Alpha virt. eigenvalues -- 3.54359 3.55367 3.56812 3.57877 3.59774 Alpha virt. eigenvalues -- 3.60081 3.61900 3.63656 3.66142 3.67348 Alpha virt. eigenvalues -- 3.71824 3.75719 3.75879 3.80490 3.82575 Alpha virt. eigenvalues -- 3.87246 3.89364 3.91128 3.93851 3.97403 Alpha virt. eigenvalues -- 4.03512 4.07649 4.09667 4.14769 4.18704 Alpha virt. eigenvalues -- 4.29147 4.36548 4.48356 4.51333 4.64752 Alpha virt. eigenvalues -- 4.80429 4.86962 5.07333 5.26178 5.39122 Alpha virt. eigenvalues -- 6.04558 6.18313 6.23298 6.23416 6.39744 Alpha virt. eigenvalues -- 6.41674 6.80971 6.86970 6.97614 7.04617 Alpha virt. eigenvalues -- 7.24283 7.29138 7.55333 7.68783 7.85704 Alpha virt. eigenvalues -- 23.62462 23.92694 23.98445 23.99748 24.06149 Alpha virt. eigenvalues -- 24.10403 24.14230 24.17971 48.10648 50.04531 Alpha virt. eigenvalues -- 289.76121 289.89836 290.088091020.94647 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.617563 -0.329396 0.166396 0.072584 -0.115373 0.031192 2 C -0.329396 7.086711 -1.688329 -0.175443 0.906024 -0.369373 3 C 0.166396 -1.688329 7.990472 -0.186034 -0.149765 -0.632354 4 C 0.072584 -0.175443 -0.186034 9.513378 -2.016956 0.754731 5 C -0.115373 0.906024 -0.149765 -2.016956 8.678060 -0.497159 6 C 0.031192 -0.369373 -0.632354 0.754731 -0.497159 6.115799 7 C -0.059358 0.656657 -0.280003 -0.798717 0.071936 -0.143550 8 C -0.060118 -0.691830 0.152347 -0.592855 -0.793103 0.376314 9 H 0.005174 -0.002892 -0.083199 0.002871 -0.003052 0.030824 10 H 0.000283 -0.003195 0.027934 -0.008155 -0.001844 -0.093246 11 Br 0.000546 -0.002224 0.049374 0.039010 0.127775 -0.228841 12 H 0.002138 -0.009220 0.035110 -0.003420 0.407652 -0.085618 13 H -0.015766 0.020145 -0.097724 0.392950 -0.011986 0.024771 14 O -0.009576 0.266154 -0.114830 -0.169015 -0.009054 0.007729 15 H 0.434061 -0.038221 -0.010662 -0.005767 0.001111 -0.000770 16 H 0.387269 -0.020046 -0.008051 -0.016168 0.013216 -0.001066 17 H 0.387269 -0.020046 -0.008051 -0.016168 0.013216 -0.001066 7 8 9 10 11 12 1 C -0.059358 -0.060118 0.005174 0.000283 0.000546 0.002138 2 C 0.656657 -0.691830 -0.002892 -0.003195 -0.002224 -0.009220 3 C -0.280003 0.152347 -0.083199 0.027934 0.049374 0.035110 4 C -0.798717 -0.592855 0.002871 -0.008155 0.039010 -0.003420 5 C 0.071936 -0.793103 -0.003052 -0.001844 0.127775 0.407652 6 C -0.143550 0.376314 0.030824 -0.093246 -0.228841 -0.085618 7 C 7.764705 -1.149674 -0.079248 0.448217 0.113303 -0.013360 8 C -1.149674 7.964321 0.468882 -0.031208 0.031583 0.005436 9 H -0.079248 0.468882 0.524012 -0.005123 -0.000406 0.000055 10 H 0.448217 -0.031208 -0.005123 0.551834 -0.005193 0.000014 11 Br 0.113303 0.031583 -0.000406 -0.005193 34.927745 -0.004782 12 H -0.013360 0.005436 0.000055 0.000014 -0.004782 0.554399 13 H 0.000277 0.015224 -0.000362 0.000087 -0.000362 -0.005347 14 O 0.022751 0.169650 0.008348 0.000300 0.000107 0.000033 15 H 0.002123 -0.001673 -0.000022 0.000000 -0.000005 -0.000001 16 H 0.000526 0.009425 0.000003 -0.000001 -0.000003 -0.000008 17 H 0.000526 0.009425 0.000003 -0.000001 -0.000003 -0.000008 13 14 15 16 17 1 C -0.015766 -0.009576 0.434061 0.387269 0.387269 2 C 0.020145 0.266154 -0.038221 -0.020046 -0.020046 3 C -0.097724 -0.114830 -0.010662 -0.008051 -0.008051 4 C 0.392950 -0.169015 -0.005767 -0.016168 -0.016168 5 C -0.011986 -0.009054 0.001111 0.013216 0.013216 6 C 0.024771 0.007729 -0.000770 -0.001066 -0.001066 7 C 0.000277 0.022751 0.002123 0.000526 0.000526 8 C 0.015224 0.169650 -0.001673 0.009425 0.009425 9 H -0.000362 0.008348 -0.000022 0.000003 0.000003 10 H 0.000087 0.000300 0.000000 -0.000001 -0.000001 11 Br -0.000362 0.000107 -0.000005 -0.000003 -0.000003 12 H -0.005347 0.000033 -0.000001 -0.000008 -0.000008 13 H 0.577222 0.000343 0.000090 -0.000648 -0.000648 14 O 0.000343 8.278470 0.003925 0.002370 0.002370 15 H 0.000090 0.003925 0.504761 -0.021169 -0.021169 16 H -0.000648 0.002370 -0.021169 0.548638 -0.034445 17 H -0.000648 0.002370 -0.021169 -0.034445 0.548638 Mulliken charges: 1 1 C -0.514887 2 C 0.414525 3 C 0.837368 4 C -0.786827 5 C -0.620698 6 C 0.711682 7 C -0.557111 8 C 0.117853 9 H 0.134131 10 H 0.119296 11 Br -0.047623 12 H 0.116927 13 H 0.101735 14 O -0.460075 15 H 0.153387 16 H 0.140158 17 H 0.140158 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081183 2 C 0.414525 3 C 0.837368 4 C -0.685092 5 C -0.503771 6 C 0.711682 7 C -0.437815 8 C 0.251984 11 Br -0.047623 14 O -0.460075 Electronic spatial extent (au): = 2889.5389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4197 Y= 0.3172 Z= 0.0000 Tot= 2.4404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.5643 YY= -78.7475 ZZ= -73.1749 XY= 10.8331 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5979 YY= -5.5853 ZZ= -0.0127 XY= 10.8331 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6234 YYY= 113.2278 ZZZ= 0.0000 XYY= -42.5753 XXY= 34.9280 XXZ= 0.0000 XZZ= -0.0482 YZZ= 24.2324 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.3020 YYYY= -2915.0135 ZZZZ= -90.7912 XXXY= 8.6573 XXXZ= 0.0000 YYYX= 162.8403 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -589.6492 XXZZ= -95.2873 YYZZ= -489.1933 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.4832 N-N= 6.861162512431D+02 E-N=-8.419802838486D+03 KE= 2.954149760327D+03 Symmetry A' KE= 2.565569439488D+03 Symmetry A" KE= 3.885803208387D+02 1\1\GINC-COMPUTE-0-9\SP\RB3LYP\6-311+G(2d,p)\C8H7Br1O1\BESSELMAN\28-Ap r-2017\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C8H7OBr 4'-bro moacetophenone\\0,1\C\C,1,1.514973292\C,2,1.498392319,1,119.0219121\C, 3,1.397293188,2,122.7233841,1,0.,0\C,4,1.389652719,3,120.8969507,2,180 .,0\C,5,1.387726421,4,119.0429491,3,0.,0\C,6,1.390954656,5,121.2780168 ,4,0.,0\C,3,1.398937997,4,118.7597698,5,0.,0\H,8,1.082379185,3,118.423 6154,4,180.,0\H,7,1.081684993,8,120.6493219,3,180.,0\Br,6,1.913101707, 7,119.3982449,8,180.,0\H,5,1.08148532,6,120.3794562,7,180.,0\H,4,1.082 227569,3,120.5544981,8,180.,0\O,2,1.215672105,3,120.4172319,4,180.,0\H ,1,1.087603253,2,108.6940591,3,180.,0\H,1,1.093130201,2,110.9623822,3, -59.69704256,0\H,1,1.093130201,2,110.9623822,3,59.69704256,0\\Version= EM64L-G09RevD.01\State=1-A'\HF=-2958.550364\RMSD=6.377e-09\Dipole=0.62 02238,0.,-0.7329352\Quadrupole=-9.0478841,-0.0094187,9.0573028,0.,-0.4 493172,0.\PG=CS [SG(C8H5Br1O1),X(H2)]\\@ ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937. Job cpu time: 0 days 0 hours 23 minutes 18.3 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 28 11:20:26 2017.