Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324280/Gau-21704.inp" -scrdir="/scratch/webmo-13362/324280/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 21705. 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 26-Jan-2019 ****************************************** --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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; ------------------ succinyl dibromide ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 Br 3 B4 2 A3 1 D2 0 H 2 B5 1 A4 3 D3 0 H 2 B6 1 A5 3 D4 0 C 1 B7 2 A6 3 D5 0 O 8 B8 1 A7 2 D6 0 Br 8 B9 1 A8 2 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.54 B2 1.54 B3 1.275 B4 1.91 B5 1.09 B6 1.09 B7 1.54 B8 1.275 B9 1.91 B10 1.09 B11 1.09 A1 109.47122 A2 120. A3 120. A4 109.47122 A5 109.47122 A6 109.47122 A7 120. A8 120. A9 109.47122 A10 109.47122 D1 0. D2 180. D3 120. D4 -120. D5 180. D6 0. D7 180. D8 60. D9 -60. 6 tetrahedral angles replaced. 6 tetrahedral angles replaced. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 8 0 2.421027 0.000000 1.224800 5 35 0 1.800939 0.000000 3.931175 6 1 0 -0.513831 0.889981 1.903333 7 1 0 -0.513831 -0.889981 1.903333 8 6 0 -1.451926 0.000000 -0.513333 9 8 0 -2.421027 0.000000 0.315200 10 35 0 -1.800939 0.000000 -2.391175 11 1 0 0.513831 -0.889981 -0.363333 12 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 O 2.713210 2.441460 1.275000 0.000000 5 Br 4.324063 2.993510 1.910000 2.776504 0.000000 6 H 2.163046 1.090000 2.163046 3.140998 3.203493 7 H 2.163046 1.090000 2.163046 3.140998 3.203493 8 C 1.540000 2.514809 3.875582 4.245100 5.507702 9 O 2.441460 2.713210 4.245100 4.926750 5.558802 10 Br 2.993510 4.324063 5.507702 5.558802 7.276375 11 H 1.090000 2.163046 2.740870 2.636595 4.570724 12 H 1.090000 2.163046 2.740870 2.636595 4.570724 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 C 2.740870 2.740870 0.000000 9 O 2.636595 2.636595 1.275000 0.000000 10 Br 4.570724 4.570724 1.910000 2.776504 0.000000 11 H 3.059760 2.488748 2.163046 3.140998 3.203493 12 H 2.488748 3.059760 2.163046 3.140998 3.203493 11 12 11 H 0.000000 12 H 1.779963 0.000000 Stoichiometry C4H4Br2O2 Framework group C2H[SGH(C4Br2O2),X(H4)] Deg. of freedom 10 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.320699 0.700037 0.000000 2 6 0 0.320699 -0.700037 0.000000 3 6 0 -0.785504 -1.771445 0.000000 4 8 0 -2.011630 -1.421816 0.000000 5 35 0 -0.320699 -3.624026 0.000000 6 1 0 0.939168 -0.816351 -0.889981 7 1 0 0.939168 -0.816351 0.889981 8 6 0 0.785504 1.771445 0.000000 9 8 0 2.011630 1.421816 0.000000 10 35 0 0.320699 3.624026 0.000000 11 1 0 -0.939168 0.816351 0.889981 12 1 0 -0.939168 0.816351 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9803460 0.2223086 0.2111107 Standard basis: 6-31G(d) (6D, 7F) There are 57 symmetry adapted cartesian basis functions of AG symmetry. There are 22 symmetry adapted cartesian basis functions of BG symmetry. There are 22 symmetry adapted cartesian basis functions of AU symmetry. There are 57 symmetry adapted cartesian basis functions of BU symmetry. There are 57 symmetry adapted basis functions of AG symmetry. There are 22 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 57 symmetry adapted basis functions of BU symmetry. 158 basis functions, 350 primitive gaussians, 158 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 767.4273678838 Hartrees. NAtoms= 12 NActive= 12 NUniq= 5 SFac= 4.00D+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. NBasis= 158 RedAO= T EigKep= 7.55D-04 NBF= 57 22 22 57 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 57 22 22 57 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BG) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (AG) (BU) Virtual (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BU) (BU) (BG) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (BU) (BG) (AU) (AG) (AG) (AU) (BU) (BG) (BU) (AG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (BU) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (AG) (AU) (BU) (BG) (BU) (AG) (AU) (AG) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (BG) (BU) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) The electronic state of the initial guess is 1-AG. 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(RB3LYP) = -5448.67851348 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0064 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 158 NBasis= 158 NAE= 57 NBE= 57 NFC= 0 NFV= 0 NROrb= 158 NOA= 57 NOB= 57 NVA= 101 NVB= 101 **** Warning!!: The largest alpha MO coefficient is 0.13906776D+02 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= 12 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= 1.92D-13 3.33D-08 XBig12= 1.36D+01 1.43D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.92D-13 3.33D-08 XBig12= 5.98D-02 1.04D-01. 3 vectors produced by pass 2 Test12= 1.92D-13 3.33D-08 XBig12= 3.83D-04 7.36D-03. 3 vectors produced by pass 3 Test12= 1.92D-13 3.33D-08 XBig12= 9.33D-07 2.44D-04. 3 vectors produced by pass 4 Test12= 1.92D-13 3.33D-08 XBig12= 2.52D-09 1.68D-05. 3 vectors produced by pass 5 Test12= 1.92D-13 3.33D-08 XBig12= 6.05D-12 9.43D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 138.6584 Anisotropy = 61.9619 XX= 134.2723 YX= 31.9235 ZX= 0.0000 XY= 17.4640 YY= 166.6215 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 115.0815 Eigenvalues: 115.0815 120.9274 179.9664 2 C Isotropic = 138.6584 Anisotropy = 61.9619 XX= 134.2723 YX= 31.9235 ZX= 0.0000 XY= 17.4640 YY= 166.6215 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 115.0815 Eigenvalues: 115.0815 120.9274 179.9664 3 C Isotropic = -17.4372 Anisotropy = 103.1446 XX= 10.9149 YX= 6.8794 ZX= 0.0000 XY= -27.0467 YY= -114.5524 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 51.3259 Eigenvalues: -115.3576 11.7202 51.3259 4 O Isotropic = -378.3717 Anisotropy = 896.7244 XX= -835.3948 YX= 134.4626 ZX= 0.0000 XY= 82.3272 YY= -519.1650 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 219.4445 Eigenvalues: -868.9822 -485.5775 219.4445 5 Br Isotropic = 1702.1230 Anisotropy = 1568.4990 XX= 843.8548 YX= -472.2213 ZX= 0.0000 XY= -73.1267 YY= 2708.7377 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 1553.7764 Eigenvalues: 804.8035 1553.7764 2747.7890 6 H Isotropic = 29.0754 Anisotropy = 4.6374 XX= 27.7908 YX= -0.5152 ZX= -2.5223 XY= 0.1359 YY= 32.0265 ZY= -0.0077 XZ= -2.3228 YZ= 1.1422 ZZ= 27.4088 Eigenvalues: 25.1576 29.9016 32.1670 7 H Isotropic = 29.0754 Anisotropy = 4.6374 XX= 27.7908 YX= -0.5152 ZX= 2.5223 XY= 0.1359 YY= 32.0265 ZY= 0.0077 XZ= 2.3228 YZ= -1.1422 ZZ= 27.4088 Eigenvalues: 25.1576 29.9016 32.1670 8 C Isotropic = -17.4372 Anisotropy = 103.1446 XX= 10.9149 YX= 6.8794 ZX= 0.0000 XY= -27.0467 YY= -114.5524 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 51.3259 Eigenvalues: -115.3576 11.7202 51.3259 9 O Isotropic = -378.3717 Anisotropy = 896.7244 XX= -835.3948 YX= 134.4626 ZX= 0.0000 XY= 82.3272 YY= -519.1650 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 219.4445 Eigenvalues: -868.9822 -485.5775 219.4445 10 Br Isotropic = 1702.1230 Anisotropy = 1568.4990 XX= 843.8548 YX= -472.2213 ZX= 0.0000 XY= -73.1267 YY= 2708.7377 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 1553.7764 Eigenvalues: 804.8035 1553.7764 2747.7890 11 H Isotropic = 29.0754 Anisotropy = 4.6374 XX= 27.7908 YX= -0.5152 ZX= -2.5223 XY= 0.1359 YY= 32.0265 ZY= -0.0077 XZ= -2.3228 YZ= 1.1422 ZZ= 27.4088 Eigenvalues: 25.1576 29.9016 32.1670 12 H Isotropic = 29.0754 Anisotropy = 4.6374 XX= 27.7908 YX= -0.5152 ZX= 2.5223 XY= 0.1359 YY= 32.0265 ZY= 0.0077 XZ= 2.3228 YZ= -1.1422 ZZ= 27.4088 Eigenvalues: 25.1576 29.9016 32.1670 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 (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (AU) (BG) (BU) (AU) (BG) (AG) (AG) (BU) Virtual (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (AG) (AU) (BU) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (AG) (AU) (BU) (BG) (BU) (AG) (AU) (AG) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (AG) (BG) (BU) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -482.93442-482.93442 -61.89725 -61.89722 -56.41805 Alpha occ. eigenvalues -- -56.41797 -56.41460 -56.41460 -56.41416 -56.41415 Alpha occ. eigenvalues -- -19.18742 -19.18742 -10.35331 -10.35331 -10.24117 Alpha occ. eigenvalues -- -10.24097 -8.60966 -8.60965 -6.56309 -6.56309 Alpha occ. eigenvalues -- -6.55193 -6.55193 -6.55016 -6.55016 -2.67905 Alpha occ. eigenvalues -- -2.67905 -2.67614 -2.67614 -2.67474 -2.67474 Alpha occ. eigenvalues -- -2.66586 -2.66586 -2.66580 -2.66580 -1.05399 Alpha occ. eigenvalues -- -1.05193 -0.83771 -0.81848 -0.80182 -0.70845 Alpha occ. eigenvalues -- -0.57264 -0.56285 -0.51732 -0.50050 -0.47428 Alpha occ. eigenvalues -- -0.44875 -0.44103 -0.44073 -0.39625 -0.39447 Alpha occ. eigenvalues -- -0.38525 -0.31766 -0.31387 -0.31356 -0.31112 Alpha occ. eigenvalues -- -0.29753 -0.28514 Alpha virt. eigenvalues -- -0.06875 -0.06617 -0.02296 -0.00077 0.07749 Alpha virt. eigenvalues -- 0.11876 0.12375 0.15033 0.17052 0.19102 Alpha virt. eigenvalues -- 0.23016 0.23575 0.23713 0.26594 0.31789 Alpha virt. eigenvalues -- 0.41127 0.43210 0.43312 0.43961 0.44201 Alpha virt. eigenvalues -- 0.44221 0.44509 0.44670 0.47438 0.47731 Alpha virt. eigenvalues -- 0.47887 0.48521 0.50064 0.51912 0.52756 Alpha virt. eigenvalues -- 0.53840 0.58919 0.60262 0.63078 0.64139 Alpha virt. eigenvalues -- 0.67281 0.72939 0.75308 0.78476 0.78940 Alpha virt. eigenvalues -- 0.81846 0.82810 0.83655 0.84435 0.85590 Alpha virt. eigenvalues -- 0.87581 0.89164 0.92858 0.94576 0.95902 Alpha virt. eigenvalues -- 0.96878 1.04635 1.08936 1.10716 1.20253 Alpha virt. eigenvalues -- 1.24995 1.31492 1.50614 1.51121 1.52398 Alpha virt. eigenvalues -- 1.52482 1.53384 1.58498 1.62364 1.68579 Alpha virt. eigenvalues -- 1.68872 1.71282 1.76995 1.78245 1.82591 Alpha virt. eigenvalues -- 1.87490 1.87977 1.92823 1.92972 1.97187 Alpha virt. eigenvalues -- 2.03822 2.07700 2.09324 2.16196 2.27250 Alpha virt. eigenvalues -- 2.31699 2.31894 2.43522 2.47003 2.48267 Alpha virt. eigenvalues -- 2.50411 2.63913 2.76227 2.76400 2.87489 Alpha virt. eigenvalues -- 2.88641 3.84369 3.87067 4.01967 4.10894 Alpha virt. eigenvalues -- 4.29581 4.49545 8.57383 8.57594 72.65609 Alpha virt. eigenvalues -- 72.69727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.293367 0.293997 -0.030399 0.007904 0.004099 -0.034808 2 C 0.293997 5.293367 0.267156 -0.078272 -0.084233 0.366072 3 C -0.030399 0.267156 4.668327 0.481246 0.276598 -0.025725 4 O 0.007904 -0.078272 0.481246 8.043600 -0.060493 0.001057 5 Br 0.004099 -0.084233 0.276598 -0.060493 34.925361 0.002029 6 H -0.034808 0.366072 -0.025725 0.001057 0.002029 0.499741 7 H -0.034808 0.366072 -0.025725 0.001057 0.002029 -0.020769 8 C 0.267156 -0.030399 0.004603 0.000858 -0.000016 -0.001960 9 O -0.078272 0.007904 0.000858 -0.000004 -0.000006 0.003853 10 Br -0.084233 0.004099 -0.000016 -0.000006 0.000001 0.000095 11 H 0.366072 -0.034808 -0.001960 0.003853 0.000095 0.004225 12 H 0.366072 -0.034808 -0.001960 0.003853 0.000095 -0.003490 7 8 9 10 11 12 1 C -0.034808 0.267156 -0.078272 -0.084233 0.366072 0.366072 2 C 0.366072 -0.030399 0.007904 0.004099 -0.034808 -0.034808 3 C -0.025725 0.004603 0.000858 -0.000016 -0.001960 -0.001960 4 O 0.001057 0.000858 -0.000004 -0.000006 0.003853 0.003853 5 Br 0.002029 -0.000016 -0.000006 0.000001 0.000095 0.000095 6 H -0.020769 -0.001960 0.003853 0.000095 0.004225 -0.003490 7 H 0.499741 -0.001960 0.003853 0.000095 -0.003490 0.004225 8 C -0.001960 4.668327 0.481246 0.276598 -0.025725 -0.025725 9 O 0.003853 0.481246 8.043600 -0.060493 0.001057 0.001057 10 Br 0.000095 0.276598 -0.060493 34.925361 0.002029 0.002029 11 H -0.003490 -0.025725 0.001057 0.002029 0.499741 -0.020769 12 H 0.004225 -0.025725 0.001057 0.002029 -0.020769 0.499741 Mulliken charges: 1 1 C -0.336148 2 C -0.336148 3 C 0.386998 4 O -0.404652 5 Br -0.065558 6 H 0.209680 7 H 0.209680 8 C 0.386998 9 O -0.404652 10 Br -0.065558 11 H 0.209680 12 H 0.209680 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083212 2 C 0.083212 3 C 0.386998 4 O -0.404652 5 Br -0.065558 8 C 0.386998 9 O -0.404652 10 Br -0.065558 Electronic spatial extent (au): = 4038.2624 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.8823 YY= -70.6749 ZZ= -67.7146 XY= -7.0185 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7917 YY= 2.4157 ZZ= 5.3760 XY= -7.0185 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -464.6419 YYYY= -3074.3196 ZZZZ= -80.6368 XXXY= -285.9360 XXXZ= 0.0000 YYYX= -274.8651 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -646.1846 XXZZ= -78.5906 YYZZ= -560.9700 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -82.3898 N-N= 7.674273678838D+02 E-N=-1.451381308111D+04 KE= 5.414194801590D+03 Symmetry AG KE= 2.325830805470D+03 Symmetry BG KE= 3.828324081160D+02 Symmetry AU KE= 3.826624705490D+02 Symmetry BU KE= 2.322869117455D+03 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C4H4Br2O2\AVANAARTSEN\26-Jan-2 019\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\succinyl dibromide\\0, 1\C\C,1,1.54\C,2,1.54,1,109.47122063\O,3,1.275,2,120.,1,0.00000085,0\B r,3,1.91,2,120.,1,179.9999991,0\H,2,1.09,1,109.47122063,3,120.,0\H,2,1 .09,1,109.47122063,3,-120.,0\C,1,1.54,2,109.47122063,3,179.9999988,0\O ,8,1.275,1,120.,2,0.00000085,0\Br,8,1.91,1,120.,2,180.,0\H,1,1.09,2,10 9.47122063,3,60.,0\H,1,1.09,2,109.47122063,3,-60.,0\\Version=EM64L-G09 RevD.01\State=1-AG\HF=-5448.6785135\RMSD=5.176e-09\Dipole=0.,0.,0.\Qua drupole=-8.4281669,3.9969019,4.431265,-0.0000001,-0.5341999,0.\PG=C02H [SGH(C4Br2O2),X(H4)]\\@ THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 0 hours 0 minutes 44.8 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 26 15:45:42 2019.