Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324287/Gau-22214.inp" -scrdir="/scratch/webmo-13362/324287/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22215. 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; ------------------- 1,3-Dichlorobenzene ------------------- 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 Cl 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 Cl 2 B10 1 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.09 B8 1.76 B9 1.09 B10 1.76 B11 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 -180. D7 -180. D8 180. D9 -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 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 0.000000 -1.802250 8 1 0 3.411274 0.000000 -0.545000 9 17 0 3.991511 0.000000 2.304500 10 1 0 1.233653 0.000000 3.226750 11 17 0 -1.524205 0.000000 2.304500 12 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 H 3.454536 3.939000 3.454536 2.184034 1.090000 9 Cl 4.609000 4.087366 2.762955 1.760000 2.762955 10 H 3.454536 2.184034 1.090000 2.184034 3.454536 11 Cl 2.762955 1.760000 2.762955 4.087366 4.609000 12 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 2.184034 2.514500 0.000000 9 Cl 4.087366 4.946835 2.907976 0.000000 10 H 3.939000 5.029000 4.355242 2.907976 0.000000 11 Cl 4.087366 4.946835 5.699000 5.515716 2.907976 12 H 2.184034 2.514500 4.355242 5.699000 4.355242 11 12 11 Cl 0.000000 12 H 2.907976 0.000000 Stoichiometry C6H4Cl2 Framework group C2V[C2(HCCH),SGV(C4H2Cl2)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.233653 1.409845 2 6 0 0.000000 1.233653 -0.014655 3 6 0 0.000000 0.000000 -0.726905 4 6 0 0.000000 -1.233653 -0.014655 5 6 0 0.000000 -1.233653 1.409845 6 6 0 0.000000 0.000000 2.122095 7 1 0 0.000000 0.000000 3.212095 8 1 0 0.000000 -2.177621 1.954845 9 17 0 0.000000 -2.757858 -0.894655 10 1 0 0.000000 0.000000 -1.816905 11 17 0 0.000000 2.757858 -0.894655 12 1 0 0.000000 2.177621 1.954845 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7294121 0.8223692 0.6319602 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A1 symmetry. There are 15 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 58 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 44 symmetry adapted basis functions of B2 symmetry. 136 basis functions, 288 primitive gaussians, 136 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 443.9948460675 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 136 RedAO= T EigKep= 7.02D-04 NBF= 58 15 19 44 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 58 15 19 44 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) Virtual (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A2) (B1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. 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) = -1151.43413668 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 136 NOA= 37 NOB= 37 NVA= 99 NVB= 99 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= 1.22D-13 3.33D-08 XBig12= 8.21D+00 9.51D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.22D-13 3.33D-08 XBig12= 1.70D-02 7.19D-02. 3 vectors produced by pass 2 Test12= 1.22D-13 3.33D-08 XBig12= 6.90D-05 2.73D-03. 3 vectors produced by pass 3 Test12= 1.22D-13 3.33D-08 XBig12= 1.13D-07 1.37D-04. 3 vectors produced by pass 4 Test12= 1.22D-13 3.33D-08 XBig12= 2.77D-10 5.49D-06. 3 vectors produced by pass 5 Test12= 1.22D-13 3.33D-08 XBig12= 1.04D-12 5.53D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 = 61.7985 Anisotropy = 147.9559 XX= 160.4358 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= -6.6588 ZY= -33.9658 XZ= 0.0000 YZ= -32.0775 ZZ= 31.6185 Eigenvalues: -25.6871 50.6468 160.4358 2 C Isotropic = 46.4723 Anisotropy = 111.8113 XX= 121.0132 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= -15.4635 ZY= 40.7584 XZ= 0.0000 YZ= 38.6836 ZZ= 33.8672 Eigenvalues: -37.5543 55.9580 121.0132 3 C Isotropic = 59.6383 Anisotropy = 125.7334 XX= 143.4605 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 53.9923 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= -18.5381 Eigenvalues: -18.5381 53.9923 143.4605 4 C Isotropic = 46.4723 Anisotropy = 111.8113 XX= 121.0132 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= -15.4635 ZY= -40.7584 XZ= 0.0000 YZ= -38.6836 ZZ= 33.8672 Eigenvalues: -37.5543 55.9580 121.0132 5 C Isotropic = 61.7985 Anisotropy = 147.9559 XX= 160.4358 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= -6.6588 ZY= 33.9658 XZ= 0.0000 YZ= 32.0775 ZZ= 31.6185 Eigenvalues: -25.6871 50.6468 160.4358 6 C Isotropic = 61.2976 Anisotropy = 163.4192 XX= 170.2437 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 50.9010 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= -37.2520 Eigenvalues: -37.2520 50.9010 170.2437 7 H Isotropic = 24.7118 Anisotropy = 4.4389 XX= 21.5615 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 27.6710 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 24.9028 Eigenvalues: 21.5615 24.9028 27.6710 8 H Isotropic = 25.0089 Anisotropy = 6.7640 XX= 21.2334 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 24.9713 ZY= 2.1806 XZ= 0.0000 YZ= 1.3778 ZZ= 28.8221 Eigenvalues: 21.2334 24.2751 29.5183 9 Cl Isotropic = 710.6927 Anisotropy = 456.7619 XX= 576.8898 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 897.1782 ZY= 204.2089 XZ= 0.0000 YZ= 206.4320 ZZ= 658.0101 Eigenvalues: 539.9877 576.8898 1015.2006 10 H Isotropic = 25.0287 Anisotropy = 9.3225 XX= 20.2769 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 31.2437 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 23.5655 Eigenvalues: 20.2769 23.5655 31.2437 11 Cl Isotropic = 710.6927 Anisotropy = 456.7619 XX= 576.8898 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 897.1782 ZY= -204.2089 XZ= 0.0000 YZ= -206.4320 ZZ= 658.0101 Eigenvalues: 539.9877 576.8898 1015.2006 12 H Isotropic = 25.0089 Anisotropy = 6.7640 XX= 21.2334 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 24.9713 ZY= -2.1806 XZ= 0.0000 YZ= -1.3778 ZZ= 28.8221 Eigenvalues: 21.2334 24.2751 29.5183 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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B1) (A2) Virtual (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.56060-101.56060 -10.27480 -10.27479 -10.22724 Alpha occ. eigenvalues -- -10.22479 -10.22266 -10.22261 -9.47661 -9.47661 Alpha occ. eigenvalues -- -7.24074 -7.24074 -7.23082 -7.23082 -7.23050 Alpha occ. eigenvalues -- -7.23049 -0.90224 -0.87653 -0.82536 -0.75410 Alpha occ. eigenvalues -- -0.73599 -0.62516 -0.60556 -0.52759 -0.48268 Alpha occ. eigenvalues -- -0.48261 -0.44409 -0.44318 -0.40816 -0.38462 Alpha occ. eigenvalues -- -0.38285 -0.36656 -0.32658 -0.32516 -0.31976 Alpha occ. eigenvalues -- -0.26320 -0.25155 Alpha virt. eigenvalues -- -0.03142 -0.03120 0.00025 0.04244 0.10734 Alpha virt. eigenvalues -- 0.11649 0.14473 0.14798 0.16570 0.23191 Alpha virt. eigenvalues -- 0.25358 0.25896 0.26200 0.36718 0.36818 Alpha virt. eigenvalues -- 0.39092 0.39380 0.41884 0.43179 0.44368 Alpha virt. eigenvalues -- 0.45730 0.47296 0.50420 0.51690 0.52674 Alpha virt. eigenvalues -- 0.56833 0.56959 0.57945 0.58586 0.58914 Alpha virt. eigenvalues -- 0.59962 0.63514 0.63631 0.70192 0.72792 Alpha virt. eigenvalues -- 0.74827 0.80332 0.81404 0.82867 0.84281 Alpha virt. eigenvalues -- 0.85130 0.85934 0.86439 0.88989 0.90103 Alpha virt. eigenvalues -- 0.90417 0.91704 0.91743 0.93350 0.99343 Alpha virt. eigenvalues -- 1.03036 1.06056 1.09645 1.09650 1.13810 Alpha virt. eigenvalues -- 1.19588 1.22425 1.29251 1.34723 1.39904 Alpha virt. eigenvalues -- 1.40320 1.41715 1.45183 1.45646 1.52097 Alpha virt. eigenvalues -- 1.54965 1.72165 1.75051 1.77483 1.88618 Alpha virt. eigenvalues -- 1.92687 1.95275 2.00440 2.00919 2.07674 Alpha virt. eigenvalues -- 2.09428 2.09732 2.10055 2.23937 2.24618 Alpha virt. eigenvalues -- 2.25400 2.48030 2.51941 2.56321 2.59693 Alpha virt. eigenvalues -- 2.63137 2.67566 2.67903 2.74951 2.96211 Alpha virt. eigenvalues -- 3.24576 4.00000 4.03781 4.07171 4.22656 Alpha virt. eigenvalues -- 4.24920 4.32342 4.34973 4.60864 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934212 0.519086 -0.042268 -0.029907 -0.032614 0.522011 2 C 0.519086 4.946501 0.502860 -0.024770 -0.029907 -0.028208 3 C -0.042268 0.502860 5.004675 0.502860 -0.042268 -0.029276 4 C -0.029907 -0.024770 0.502860 4.946501 0.519086 -0.028208 5 C -0.032614 -0.029907 -0.042268 0.519086 4.934212 0.522011 6 C 0.522011 -0.028208 -0.029276 -0.028208 0.522011 4.859483 7 H -0.038411 0.003766 0.000390 0.003766 -0.038411 0.364265 8 H 0.004098 0.000443 0.004081 -0.040150 0.359905 -0.036060 9 Cl 0.000343 0.003470 -0.061884 0.242143 -0.062202 0.003559 10 H 0.003785 -0.036369 0.359217 -0.036369 0.003785 0.000368 11 Cl -0.062202 0.242143 -0.061884 0.003470 0.000343 0.003559 12 H 0.359905 -0.040150 0.004081 0.000443 0.004098 -0.036060 7 8 9 10 11 12 1 C -0.038411 0.004098 0.000343 0.003785 -0.062202 0.359905 2 C 0.003766 0.000443 0.003470 -0.036369 0.242143 -0.040150 3 C 0.000390 0.004081 -0.061884 0.359217 -0.061884 0.004081 4 C 0.003766 -0.040150 0.242143 -0.036369 0.003470 0.000443 5 C -0.038411 0.359905 -0.062202 0.003785 0.000343 0.004098 6 C 0.364265 -0.036060 0.003559 0.000368 0.003559 -0.036060 7 H 0.558424 -0.004662 -0.000130 0.000009 -0.000130 -0.004662 8 H -0.004662 0.551010 0.000306 -0.000134 0.000007 -0.000128 9 Cl -0.000130 0.000306 16.876194 -0.000194 -0.000132 0.000007 10 H 0.000009 -0.000134 -0.000194 0.529784 -0.000194 -0.000134 11 Cl -0.000130 0.000007 -0.000132 -0.000194 16.876194 0.000306 12 H -0.004662 -0.000128 0.000007 -0.000134 0.000306 0.551010 Mulliken charges: 1 1 C -0.138040 2 C -0.058865 3 C -0.140585 4 C -0.058865 5 C -0.138040 6 C -0.117444 7 H 0.155785 8 H 0.161284 9 Cl -0.001481 10 H 0.176447 11 Cl -0.001481 12 H 0.161284 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023244 2 C -0.058865 3 C 0.035862 4 C -0.058865 5 C 0.023244 6 C 0.038341 9 Cl -0.001481 11 Cl -0.001481 Electronic spatial extent (au): = 1585.2677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.7598 Tot= 1.7598 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.1318 YY= -61.7387 ZZ= -52.8585 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2222 YY= -2.8290 ZZ= 6.0511 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.4146 XYY= 0.0000 XXY= 0.0000 XXZ= -4.8382 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.9938 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -66.0915 YYYY= -1411.3012 ZZZZ= -489.3600 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -257.6779 XXZZ= -109.1220 YYZZ= -307.8337 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.439948460675D+02 E-N=-3.609329898170D+03 KE= 1.145844492181D+03 Symmetry A1 KE= 5.578717235867D+02 Symmetry A2 KE= 4.803812762199D+01 Symmetry B1 KE= 4.993674043175D+01 Symmetry B2 KE= 4.899979005403D+02 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C6H4Cl2\AVANAARTSEN\26-Jan-201 9\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\1,3-Dichlorobenzene\\0,1 \C\C,1,1.4245\C,2,1.4245,1,120.\C,3,1.4245,2,120.,1,0.00000191,0\C,4,1 .4245,3,120.,2,-0.00000085,0\C,1,1.4245,2,120.,3,-0.00000191,0\H,6,1.0 9,1,120.,2,180.,0\H,5,1.09,4,120.,3,180.,0\Cl,4,1.76,3,120.,2,-179.999 9991,0\H,3,1.09,2,120.,1,-179.9999988,0\Cl,2,1.76,1,120.,6,179.9999991 ,0\H,1,1.09,2,120.,3,-180.,0\\Version=EM64L-G09RevD.01\State=1-A1\HF=- 1151.4341367\RMSD=6.857e-09\Dipole=0.,0.,-0.6923571\Quadrupole=-2.1032 791,-2.3955918,4.498871,0.,0.,-0.0000001\PG=C02V [C2(H1C1C1H1),SGV(C4H 2Cl2)]\\@ ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 33.1 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 26 16:09:48 2019.