Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567406/Gau-14512.inp" -scrdir="/scratch/webmo-5066/567406/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14513. 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. 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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 25-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. -------------------------------------- #N M062X/cc-pVTZ NMR Geom=Connectivity -------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,74=-55/1,2,8,3; 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; ------------------------------ Br-Grignard product (C7H5O2Br) ------------------------------ 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 4 A6 3 D5 0 C 4 B8 3 A7 2 D6 0 O 9 B9 4 A8 3 D7 0 H 10 B10 9 A9 4 D8 0 O 9 B11 4 A10 3 D9 0 H 3 B12 2 A11 1 D10 0 H 2 B13 1 A12 6 D11 0 Br 1 B14 2 A13 3 D12 0 Variables: B1 1.38665 B2 1.38531 B3 1.39033 B4 1.39053 B5 1.38766 B6 1.08003 B7 1.08121 B8 1.48517 B9 1.3461 B10 0.96615 B11 1.20069 B12 1.08022 B13 1.08002 B14 1.89125 A1 119.0572 A2 120.07696 A3 120.12378 A4 121.54705 A5 120.13812 A6 118.79336 A7 121.95192 A8 112.97237 A9 106.72288 A10 124.64179 A11 120.14933 A12 120.10907 A13 119.22788 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 0. D8 180. D9 180. D10 180. D11 180. D12 180. 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 1.386650 3 6 0 1.210952 0.000000 2.059473 4 6 0 2.404374 0.000000 1.346191 5 6 0 2.386365 0.000000 -0.044223 6 6 0 1.182576 0.000000 -0.726020 7 1 0 1.156021 0.000000 -1.805721 8 1 0 3.327070 0.000000 -0.577216 9 6 0 3.725516 0.000000 2.024648 10 8 0 3.626699 0.000000 3.367114 11 1 0 4.529084 0.000000 3.712293 12 8 0 4.783925 0.000000 1.457706 13 1 0 1.231541 0.000000 3.139501 14 1 0 -0.934291 0.000000 1.928437 15 35 0 -1.650465 0.000000 -0.923468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386650 0.000000 3 C 2.389108 1.385314 0.000000 4 C 2.755584 2.404714 1.390333 0.000000 5 C 2.386775 2.782470 2.409800 1.390531 0.000000 6 C 1.387657 2.421129 2.785638 2.405587 1.383457 7 H 2.144064 3.395234 3.865584 3.390123 2.148632 8 H 3.376770 3.863440 3.380841 2.133276 1.081207 9 C 4.240126 3.779750 2.514805 1.485167 2.464458 10 O 4.948778 4.132213 2.746954 2.361823 3.629828 11 H 5.856084 5.091288 3.706995 3.180068 4.324657 12 O 5.001084 4.784453 3.623294 2.382163 2.829149 13 H 3.372412 2.142237 1.080224 2.142778 3.386698 14 H 2.142842 1.080015 2.149241 3.389055 3.862402 15 Br 1.891250 2.839134 4.133478 4.646834 4.131473 6 7 8 9 10 6 C 0.000000 7 H 1.080027 0.000000 8 H 2.149650 2.494530 0.000000 9 C 3.746027 4.612378 2.632197 0.000000 10 O 4.767335 5.732580 3.955695 1.346098 0.000000 11 H 5.558574 6.467305 4.454742 1.869189 0.966151 12 O 4.211695 4.879717 2.502666 1.200689 2.232714 13 H 3.865832 4.945799 4.266759 2.731814 2.405948 14 H 3.395184 4.279409 4.943430 4.660800 4.782512 15 Br 2.839913 2.941892 4.989563 6.131277 6.801291 11 12 13 14 15 11 H 0.000000 12 O 2.268944 0.000000 13 H 3.346921 3.930377 0.000000 14 H 5.747226 5.737559 2.481432 0.000000 15 Br 7.725096 6.860857 4.981333 2.940454 0.000000 Stoichiometry C7H5BrO2 Framework group CS[SG(C7H5BrO2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.994615 0.000000 2 6 0 -1.199073 0.298179 0.000000 3 6 0 -1.172688 -1.086884 0.000000 4 6 0 0.043494 -1.760626 0.000000 5 6 0 1.236777 -1.046727 0.000000 6 6 0 1.221750 0.336649 0.000000 7 1 0 2.142058 0.901885 0.000000 8 1 0 2.170133 -1.592487 0.000000 9 6 0 0.120349 -3.243803 0.000000 10 8 0 -1.090147 -3.832598 0.000000 11 1 0 -0.935415 -4.786278 0.000000 12 8 0 1.142178 -3.874294 0.000000 13 1 0 -2.096276 -1.647125 0.000000 14 1 0 -2.136812 0.833976 0.000000 15 35 0 -0.030388 2.885621 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9073178 0.3710195 0.3388445 Standard basis: CC-pVTZ (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 259 symmetry adapted basis functions of A' symmetry. There are 124 symmetry adapted basis functions of A" symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.4040586261 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 383 RedAO= T EigKep= 4.09D-05 NBF= 259 124 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 259 124 ExpMin= 1.02D-01 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -2994.45764852 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0018 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 383 NBasis= 383 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 383 NOA= 49 NOB= 49 NVA= 334 NVB= 334 **** Warning!!: The largest alpha MO coefficient is 0.32811808D+02 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. 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= 15 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. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 5.46D-13 3.33D-08 XBig12= 1.11D+01 9.80D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 5.46D-13 3.33D-08 XBig12= 8.26D-02 1.23D-01. 3 vectors produced by pass 2 Test12= 5.46D-13 3.33D-08 XBig12= 1.07D-03 1.31D-02. 3 vectors produced by pass 3 Test12= 5.46D-13 3.33D-08 XBig12= 1.12D-05 1.25D-03. 3 vectors produced by pass 4 Test12= 5.46D-13 3.33D-08 XBig12= 1.52D-07 1.86D-04. 3 vectors produced by pass 5 Test12= 5.46D-13 3.33D-08 XBig12= 2.11D-09 1.60D-05. 3 vectors produced by pass 6 Test12= 5.46D-13 3.33D-08 XBig12= 2.45D-11 1.57D-06. 3 vectors produced by pass 7 Test12= 5.46D-13 3.33D-08 XBig12= 3.00D-13 1.23D-07. InvSVY: IOpt=1 It= 1 EMax= 7.68D-17 Solved reduced A of dimension 24 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 21.6460 Anisotropy = 159.3427 XX= 29.0811 YX= 2.2807 ZX= 0.0000 XY= 1.9274 YY= -92.0174 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 127.8745 Eigenvalues: -92.0540 29.1176 127.8745 2 C Isotropic = 36.0564 Anisotropy = 181.3146 XX= -54.3499 YX= 48.3700 ZX= 0.0000 XY= 42.7892 YY= 5.5864 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 156.9329 Eigenvalues: -78.9308 30.1672 156.9329 3 C Isotropic = 36.6998 Anisotropy = 211.6586 XX= -53.1541 YX= -32.9821 ZX= 0.0000 XY= -47.5721 YY= -14.5521 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 177.8056 Eigenvalues: -78.5160 10.8098 177.8056 4 C Isotropic = 41.2525 Anisotropy = 187.1769 XX= 25.7273 YX= 2.5981 ZX= 0.0000 XY= 5.0356 YY= -68.0069 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 166.0371 Eigenvalues: -68.1620 25.8825 166.0371 5 C Isotropic = 34.4854 Anisotropy = 219.3628 XX= -65.5190 YX= 37.5797 ZX= 0.0000 XY= 43.3331 YY= -11.7520 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 180.7273 Eigenvalues: -87.2096 9.9386 180.7273 6 C Isotropic = 35.4117 Anisotropy = 182.7721 XX= -53.7818 YX= -49.1799 ZX= 0.0000 XY= -43.8254 YY= 2.7571 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 157.2598 Eigenvalues: -79.9335 28.9087 157.2598 7 H Isotropic = 23.5626 Anisotropy = 10.5428 XX= 24.2260 YX= -4.3254 ZX= 0.0000 XY= -4.7659 YY= 27.3449 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.1169 Eigenvalues: 19.1169 20.9798 30.5911 8 H Isotropic = 22.7491 Anisotropy = 8.2560 XX= 22.0084 YX= 2.3873 ZX= 0.0000 XY= 2.8433 YY= 27.1578 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.0811 Eigenvalues: 19.0811 20.9131 28.2531 9 C Isotropic = 7.6828 Anisotropy = 101.5946 XX= -2.9632 YX= -86.7326 ZX= 0.0000 XY= -57.1480 YY= -49.4010 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 75.4125 Eigenvalues: -101.7765 49.4124 75.4125 10 O Isotropic = 131.5521 Anisotropy = 197.1807 XX= 181.3636 YX= 187.0240 ZX= 0.0000 XY= 79.5695 YY= 45.3735 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 167.9194 Eigenvalues: -36.2689 167.9194 263.0059 11 H Isotropic = 25.2926 Anisotropy = 11.7679 XX= 21.7209 YX= 4.8442 ZX= 0.0000 XY= -0.0391 YY= 32.6323 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.5247 Eigenvalues: 21.2153 21.5247 33.1379 12 O Isotropic = -116.0995 Anisotropy = 611.4265 XX= -367.7699 YX= 13.7077 ZX= 0.0000 XY= -6.0482 YY= -272.0468 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 291.5181 Eigenvalues: -367.9229 -271.8938 291.5181 13 H Isotropic = 22.9392 Anisotropy = 8.8762 XX= 22.2422 YX= -2.3278 ZX= 0.0000 XY= -3.2858 YY= 27.6656 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 18.9098 Eigenvalues: 18.9098 21.0511 28.8566 14 H Isotropic = 23.6225 Anisotropy = 10.5645 XX= 23.9703 YX= 4.1719 ZX= 0.0000 XY= 4.7090 YY= 27.7205 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.1768 Eigenvalues: 19.1768 21.0253 30.6655 15 Br Isotropic = 2072.9491 Anisotropy = 1201.0983 XX= 1670.6012 YX= -18.3924 ZX= 0.0000 XY= -19.7170 YY= 2873.3795 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 1674.8666 Eigenvalues: 1670.2994 1674.8666 2873.6813 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') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (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 -- -485.38661 -63.37462 -57.19505 -57.19277 -57.19265 Alpha occ. eigenvalues -- -19.68139 -19.62484 -10.68870 -10.62061 -10.57490 Alpha occ. eigenvalues -- -10.57241 -10.57043 -10.57038 -10.56959 -9.03903 Alpha occ. eigenvalues -- -6.86199 -6.85330 -6.85296 -2.89590 -2.89275 Alpha occ. eigenvalues -- -2.89239 -2.88440 -2.88439 -1.25075 -1.15371 Alpha occ. eigenvalues -- -1.00367 -0.92465 -0.87593 -0.84974 -0.75392 Alpha occ. eigenvalues -- -0.72399 -0.68290 -0.62800 -0.59341 -0.55338 Alpha occ. eigenvalues -- -0.55222 -0.54905 -0.53655 -0.51828 -0.48715 Alpha occ. eigenvalues -- -0.47840 -0.43518 -0.43302 -0.41390 -0.39024 Alpha occ. eigenvalues -- -0.37162 -0.36002 -0.33712 -0.31314 Alpha virt. eigenvalues -- -0.03332 -0.00129 0.02884 0.06530 0.08267 Alpha virt. eigenvalues -- 0.08980 0.09794 0.12098 0.14613 0.18845 Alpha virt. eigenvalues -- 0.19952 0.22997 0.23635 0.25674 0.25791 Alpha virt. eigenvalues -- 0.26539 0.27569 0.27650 0.29575 0.30502 Alpha virt. eigenvalues -- 0.32177 0.33033 0.33186 0.33444 0.33532 Alpha virt. eigenvalues -- 0.35924 0.36860 0.37996 0.38373 0.39937 Alpha virt. eigenvalues -- 0.40546 0.41397 0.42170 0.42986 0.43936 Alpha virt. eigenvalues -- 0.45699 0.45974 0.47466 0.48244 0.48812 Alpha virt. eigenvalues -- 0.49674 0.51394 0.53335 0.53532 0.54302 Alpha virt. eigenvalues -- 0.58980 0.60757 0.60917 0.61055 0.62982 Alpha virt. eigenvalues -- 0.63692 0.63992 0.65676 0.65837 0.66519 Alpha virt. eigenvalues -- 0.69672 0.69674 0.72623 0.73837 0.75609 Alpha virt. eigenvalues -- 0.76692 0.77229 0.78842 0.79191 0.79413 Alpha virt. eigenvalues -- 0.81603 0.82663 0.85316 0.87702 0.88124 Alpha virt. eigenvalues -- 0.88701 0.89572 0.90036 0.91734 0.93882 Alpha virt. eigenvalues -- 0.96138 0.96329 0.99068 1.00886 1.03553 Alpha virt. eigenvalues -- 1.04502 1.05858 1.09111 1.09248 1.12172 Alpha virt. eigenvalues -- 1.13888 1.15796 1.18037 1.19611 1.23363 Alpha virt. eigenvalues -- 1.23444 1.24566 1.28374 1.28585 1.30345 Alpha virt. eigenvalues -- 1.30842 1.32436 1.33832 1.35834 1.37012 Alpha virt. eigenvalues -- 1.39061 1.40497 1.42842 1.44156 1.46790 Alpha virt. eigenvalues -- 1.48206 1.49281 1.50801 1.51418 1.52951 Alpha virt. eigenvalues -- 1.54298 1.55702 1.60284 1.60671 1.61935 Alpha virt. eigenvalues -- 1.64801 1.66034 1.70223 1.70673 1.71464 Alpha virt. eigenvalues -- 1.73113 1.76698 1.77875 1.78407 1.80666 Alpha virt. eigenvalues -- 1.84417 1.84925 1.90016 1.92268 1.93806 Alpha virt. eigenvalues -- 1.94907 1.97118 1.98143 2.00103 2.02742 Alpha virt. eigenvalues -- 2.04842 2.07331 2.09733 2.11551 2.12403 Alpha virt. eigenvalues -- 2.15195 2.15469 2.16931 2.20375 2.22032 Alpha virt. eigenvalues -- 2.26342 2.27584 2.28959 2.30319 2.31949 Alpha virt. eigenvalues -- 2.36458 2.37085 2.38452 2.40408 2.41317 Alpha virt. eigenvalues -- 2.44327 2.45736 2.48188 2.49637 2.50656 Alpha virt. eigenvalues -- 2.53486 2.54258 2.57725 2.63411 2.64969 Alpha virt. eigenvalues -- 2.65965 2.66423 2.67372 2.68740 2.71265 Alpha virt. eigenvalues -- 2.73314 2.75828 2.76823 2.77532 2.78382 Alpha virt. eigenvalues -- 2.79211 2.81602 2.85699 2.86982 2.87457 Alpha virt. eigenvalues -- 2.91012 2.93688 2.94496 2.94723 2.96022 Alpha virt. eigenvalues -- 2.99733 3.00616 3.02665 3.03396 3.05048 Alpha virt. eigenvalues -- 3.06470 3.07376 3.08374 3.09269 3.09347 Alpha virt. eigenvalues -- 3.11357 3.11733 3.11815 3.13925 3.14434 Alpha virt. eigenvalues -- 3.17528 3.17842 3.18738 3.19012 3.24959 Alpha virt. eigenvalues -- 3.25499 3.25722 3.30341 3.31091 3.31954 Alpha virt. eigenvalues -- 3.32188 3.32730 3.34642 3.35049 3.35944 Alpha virt. eigenvalues -- 3.41048 3.41191 3.44200 3.44423 3.46649 Alpha virt. eigenvalues -- 3.49097 3.53563 3.54484 3.57422 3.57500 Alpha virt. eigenvalues -- 3.61638 3.65774 3.66212 3.67480 3.69248 Alpha virt. eigenvalues -- 3.72461 3.72810 3.76867 3.78047 3.78309 Alpha virt. eigenvalues -- 3.79982 3.81046 3.81711 3.82158 3.83916 Alpha virt. eigenvalues -- 3.84156 3.88236 3.90000 3.92021 3.97274 Alpha virt. eigenvalues -- 4.00313 4.02050 4.02859 4.03409 4.08243 Alpha virt. eigenvalues -- 4.08829 4.12524 4.13210 4.13948 4.14427 Alpha virt. eigenvalues -- 4.18474 4.18790 4.20817 4.23870 4.24826 Alpha virt. eigenvalues -- 4.26744 4.28888 4.29956 4.30951 4.33331 Alpha virt. eigenvalues -- 4.33506 4.34126 4.39551 4.42959 4.47459 Alpha virt. eigenvalues -- 4.50734 4.53308 4.60854 4.64985 4.66530 Alpha virt. eigenvalues -- 4.68640 4.72401 4.72557 4.74257 4.75385 Alpha virt. eigenvalues -- 4.86494 4.87209 4.95439 4.97695 4.98733 Alpha virt. eigenvalues -- 5.00736 5.05457 5.09529 5.12313 5.16821 Alpha virt. eigenvalues -- 5.21512 5.21827 5.24884 5.31199 5.32882 Alpha virt. eigenvalues -- 5.40235 5.51458 5.53671 5.54368 5.60105 Alpha virt. eigenvalues -- 5.72686 5.74074 5.84669 5.86077 5.90069 Alpha virt. eigenvalues -- 5.94124 6.14978 6.16306 6.21206 6.25444 Alpha virt. eigenvalues -- 6.33098 6.42171 6.43863 6.45646 6.56455 Alpha virt. eigenvalues -- 6.63599 6.69915 6.73901 6.85388 6.85606 Alpha virt. eigenvalues -- 6.98023 7.03120 7.17170 7.32215 7.45379 Alpha virt. eigenvalues -- 8.27869 10.61637 11.94995 12.36167 12.55498 Alpha virt. eigenvalues -- 12.90434 13.41887 13.74720 15.41368 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.043010 0.444705 -0.054027 -0.048443 -0.046399 0.430588 2 C 0.444705 5.006145 0.486934 -0.068535 -0.017756 -0.056189 3 C -0.054027 0.486934 4.946254 0.374297 -0.078126 -0.024909 4 C -0.048443 -0.068535 0.374297 5.697888 0.379058 -0.059471 5 C -0.046399 -0.017756 -0.078126 0.379058 4.986609 0.473314 6 C 0.430588 -0.056189 -0.024909 -0.059471 0.473314 5.030081 7 H -0.056251 0.007559 -0.001573 0.008018 -0.041996 0.430609 8 H 0.006615 -0.000375 0.003333 -0.060948 0.427546 -0.036735 9 C -0.002830 0.004536 0.000917 0.190975 -0.060848 0.009888 10 O 0.000034 0.001596 0.028176 -0.153918 0.006380 -0.000049 11 H 0.000020 -0.000054 -0.003333 0.029349 -0.000884 -0.000020 12 O -0.000212 0.000046 0.004264 -0.163126 0.021913 0.003287 13 H 0.006520 -0.042286 0.426549 -0.051795 0.004061 -0.000766 14 H -0.055644 0.427906 -0.039409 0.007970 -0.001753 0.007824 15 Br 0.312349 -0.078348 0.008741 -0.001208 0.008817 -0.079077 7 8 9 10 11 12 1 C -0.056251 0.006615 -0.002830 0.000034 0.000020 -0.000212 2 C 0.007559 -0.000375 0.004536 0.001596 -0.000054 0.000046 3 C -0.001573 0.003333 0.000917 0.028176 -0.003333 0.004264 4 C 0.008018 -0.060948 0.190975 -0.153918 0.029349 -0.163126 5 C -0.041996 0.427546 -0.060848 0.006380 -0.000884 0.021913 6 C 0.430609 -0.036735 0.009888 -0.000049 -0.000020 0.003287 7 H 0.523021 -0.007120 -0.000096 0.000001 -0.000001 -0.000012 8 H -0.007120 0.512563 -0.006644 0.000826 -0.000128 0.016012 9 C -0.000096 -0.006644 4.306341 0.464329 -0.042507 0.790830 10 O 0.000001 0.000826 0.464329 7.746976 0.307858 -0.099190 11 H -0.000001 -0.000128 -0.042507 0.307858 0.428730 0.010305 12 O -0.000012 0.016012 0.790830 -0.099190 0.010305 7.763063 13 H 0.000047 -0.000287 -0.003741 0.015454 -0.000720 0.000256 14 H -0.000107 0.000053 0.000008 -0.000053 -0.000003 0.000004 15 Br -0.002688 -0.000227 0.000028 0.000000 0.000000 0.000000 13 14 15 1 C 0.006520 -0.055644 0.312349 2 C -0.042286 0.427906 -0.078348 3 C 0.426549 -0.039409 0.008741 4 C -0.051795 0.007970 -0.001208 5 C 0.004061 -0.001753 0.008817 6 C -0.000766 0.007824 -0.079077 7 H 0.000047 -0.000107 -0.002688 8 H -0.000287 0.000053 -0.000227 9 C -0.003741 0.000008 0.000028 10 O 0.015454 -0.000053 0.000000 11 H -0.000720 -0.000003 0.000000 12 O 0.000256 0.000004 0.000000 13 H 0.513513 -0.007664 -0.000236 14 H -0.007664 0.524831 -0.002677 15 Br -0.000236 -0.002677 34.912360 Mulliken charges: 1 1 C 0.019966 2 C -0.115884 3 C -0.078085 4 C -0.080110 5 C -0.059935 6 C -0.128374 7 H 0.140588 8 H 0.145515 9 C 0.348815 10 O -0.318420 11 H 0.271387 12 O -0.347440 13 H 0.141097 14 H 0.138715 15 Br -0.077832 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019966 2 C 0.022830 3 C 0.063012 4 C -0.080110 5 C 0.085580 6 C 0.012214 9 C 0.348815 10 O -0.047034 12 O -0.347440 15 Br -0.077832 Electronic spatial extent (au): = 2780.3321 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3901 Y= -0.3107 Z= 0.0000 Tot= 1.4244 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.4826 YY= -68.6973 ZZ= -71.9029 XY= 7.7665 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5450 YY= 0.3303 ZZ= -2.8753 XY= 7.7665 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6178 YYY= 31.8852 ZZZ= 0.0000 XYY= -40.0929 XXY= 31.0580 XXZ= 0.0000 XZZ= -0.3096 YZZ= 19.4609 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -380.4610 YYYY= -2268.9433 ZZZZ= -77.9366 XXXY= 16.3584 XXXZ= 0.0000 YYYX= 208.1937 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -538.4309 XXZZ= -87.5322 YYZZ= -448.6123 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.9170 N-N= 6.944040586261D+02 E-N=-8.522400166636D+03 KE= 2.989170050633D+03 Symmetry A' KE= 2.598467427938D+03 Symmetry A" KE= 3.907026226949D+02 1\1\GINC-COMPUTE-0-14\SP\RM062X\CC-pVTZ\C7H5Br1O2\ZDANOVSKAIA\25-May-2 016\0\\#N M062X/cc-pVTZ NMR Geom=Connectivity\\Br-Grignard product (C7 H5O2Br)\\0,1\C\C,1,1.3866503\C,2,1.3853143,1,119.0572\C,3,1.3903334,2, 120.07696,1,0.,0\C,4,1.3905309,3,120.12378,2,0.,0\C,1,1.3876571,2,121. 54705,3,0.,0\H,6,1.0800271,1,120.13812,2,180.,0\H,5,1.0812065,4,118.79 336,3,180.,0\C,4,1.4851669,3,121.95192,2,180.,0\O,9,1.3460981,4,112.97 237,3,0.,0\H,10,0.9661509,9,106.72288,4,180.,0\O,9,1.2006887,4,124.641 79,3,180.,0\H,3,1.0802244,2,120.14933,1,180.,0\H,2,1.0800152,1,120.109 07,6,180.,0\Br,1,1.8912501,2,119.22788,3,180.,0\\Version=EM64L-G09RevD .01\State=1-A'\HF=-2994.4576485\RMSD=5.251e-09\Dipole=-0.1689644,0.,0. 5343297\Quadrupole=-4.3545673,-2.1377271,6.4922943,0.,2.1459919,0.\PG= CS [SG(C7H5Br1O2)]\\@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 52 minutes 38.5 seconds. File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 17:42:28 2016.