Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324255/Gau-7626.inp" -scrdir="/scratch/webmo-13362/324255/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7627. 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-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; -------------------- 3-Chlorobenzaldehyde -------------------- 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 Cl 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 9 B10 4 A9 3 D8 0 H 3 B11 2 A10 1 D9 0 H 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.76 B7 1.09 B8 1.54 B9 1.275 B10 1.09 B11 1.09 B12 1.09 B13 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 -180. D7 180. D8 0. D9 180. D10 -180. D11 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 17 0 1.233653 0.000000 -2.472250 8 1 0 3.411274 0.000000 -0.545000 9 6 0 3.800985 0.000000 2.194500 10 8 0 4.905168 0.000000 1.557000 11 1 0 3.800985 0.000000 3.284500 12 1 0 1.233653 0.000000 3.226750 13 1 0 -0.943968 0.000000 1.969500 14 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 Cl 2.762955 4.087366 4.609000 4.087366 2.762955 8 H 3.454536 3.939000 3.454536 2.184034 1.090000 9 C 4.389000 3.878194 2.567982 1.540000 2.567982 10 O 5.146350 4.906957 3.717006 2.441460 2.892649 11 H 5.023488 4.231677 2.812210 2.288733 3.544946 12 H 3.454536 2.184034 1.090000 2.184034 3.454536 13 H 2.184034 1.090000 2.184034 3.454536 3.939000 14 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 Cl 1.760000 0.000000 8 H 2.184034 2.907976 0.000000 9 C 3.878194 5.326326 2.767081 0.000000 10 O 4.316192 5.451135 2.578783 1.275000 0.000000 11 H 4.750285 6.303282 3.849279 1.090000 2.050238 12 H 3.939000 5.699000 4.355242 2.767081 4.033371 13 H 3.454536 4.946835 5.029000 4.750285 5.863663 14 H 2.184034 2.907976 4.355242 5.479000 6.215367 11 12 13 14 11 H 0.000000 12 H 2.567982 0.000000 13 H 4.923800 2.514500 0.000000 14 H 6.097512 4.355242 2.514500 0.000000 Stoichiometry C7H5ClO Framework group CS[SG(C7H5ClO)] Deg. of freedom 25 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 1.860956 -0.230924 0.000000 2 6 0 1.860956 1.193576 0.000000 3 6 0 0.627303 1.905826 0.000000 4 6 0 -0.606350 1.193576 0.000000 5 6 0 -0.606350 -0.230924 0.000000 6 6 0 0.627303 -0.943174 0.000000 7 17 0 0.627303 -2.703174 0.000000 8 1 0 -1.550318 -0.775924 0.000000 9 6 0 -1.940029 1.963576 0.000000 10 8 0 -3.044212 1.326076 0.000000 11 1 0 -1.940029 3.053576 0.000000 12 1 0 0.627303 2.995826 0.000000 13 1 0 2.804924 1.738576 0.000000 14 1 0 2.804924 -0.775924 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2141805 0.9281082 0.6539816 Standard basis: 6-31G(d) (6D, 7F) There are 112 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 112 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 149 basis functions, 296 primitive gaussians, 149 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 445.5105973679 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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. NBasis= 149 RedAO= T EigKep= 7.85D-04 NBF= 112 37 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 112 37 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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') 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(RB3LYP) = -805.155590104 A.U. after 16 cycles NFock= 16 Conv=0.31D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 149 NOA= 36 NOB= 36 NVA= 113 NVB= 113 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= 14 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= 1.36D-13 3.33D-08 XBig12= 1.64D+01 1.53D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.36D-13 3.33D-08 XBig12= 6.60D-02 1.83D-01. 3 vectors produced by pass 2 Test12= 1.36D-13 3.33D-08 XBig12= 3.73D-04 4.61D-03. 3 vectors produced by pass 3 Test12= 1.36D-13 3.33D-08 XBig12= 6.07D-07 3.26D-04. 3 vectors produced by pass 4 Test12= 1.36D-13 3.33D-08 XBig12= 2.27D-09 2.93D-05. 3 vectors produced by pass 5 Test12= 1.36D-13 3.33D-08 XBig12= 7.28D-12 9.04D-07. 1 vectors produced by pass 6 Test12= 1.36D-13 3.33D-08 XBig12= 9.80D-15 4.56D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-17 Solved reduced A of dimension 19 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 56.4589 Anisotropy = 152.1114 XX= -13.7366 YX= 33.3818 ZX= 0.0000 XY= 35.1586 YY= 25.2468 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 157.8665 Eigenvalues: -33.6704 45.1806 157.8665 2 C Isotropic = 60.9134 Anisotropy = 165.7530 XX= -14.0779 YX= -36.2601 ZX= 0.0000 XY= -39.3874 YY= 25.4027 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 171.4154 Eigenvalues: -37.0028 48.3276 171.4154 3 C Isotropic = 61.3020 Anisotropy = 173.4637 XX= 34.8934 YX= 9.5485 ZX= 0.0000 XY= -8.8674 YY= -27.9319 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 176.9444 Eigenvalues: -27.9338 34.8953 176.9444 4 C Isotropic = 50.9627 Anisotropy = 159.9430 XX= -13.4104 YX= 20.4340 ZX= 0.0000 XY= 22.8558 YY= 8.7072 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 157.5914 Eigenvalues: -26.6580 21.9547 157.5914 5 C Isotropic = 60.4250 Anisotropy = 157.6036 XX= 2.1337 YX= -37.2085 ZX= 0.0000 XY= -24.8016 YY= 13.6473 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 165.4941 Eigenvalues: -23.6444 39.4254 165.4941 6 C Isotropic = 44.6046 Anisotropy = 112.1141 XX= 53.3032 YX= -1.4756 ZX= 0.0000 XY= -2.3906 YY= -38.8368 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 119.3473 Eigenvalues: -38.8773 53.3437 119.3473 7 Cl Isotropic = 710.9709 Anisotropy = 454.0806 XX= 536.2379 YX= -0.5639 ZX= 0.0000 XY= 2.4406 YY= 1013.6894 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 582.9853 Eigenvalues: 536.2361 582.9853 1013.6913 8 H Isotropic = 23.9866 Anisotropy = 8.1019 XX= 26.2518 YX= -2.6326 ZX= 0.0000 XY= -3.4801 YY= 26.4092 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.2987 Eigenvalues: 19.2987 23.2732 29.3879 9 C Isotropic = -8.7724 Anisotropy = 149.2267 XX= -27.6392 YX= 33.2919 ZX= 0.0000 XY= 32.7033 YY= -89.3901 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 90.7120 Eigenvalues: -103.7046 -13.3247 90.7120 10 O Isotropic = -383.5790 Anisotropy = 1133.8404 XX= -924.1132 YX= -272.9844 ZX= 0.0000 XY= -198.0218 YY= -598.9384 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 372.3146 Eigenvalues: -1047.7012 -475.3503 372.3146 11 H Isotropic = 21.7632 Anisotropy = 2.3716 XX= 23.3374 YX= 2.2997 ZX= 0.0000 XY= -2.5508 YY= 21.0567 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.8954 Eigenvalues: 20.8954 21.0499 23.3442 12 H Isotropic = 24.6796 Anisotropy = 3.8357 XX= 27.2219 YX= 0.3047 ZX= 0.0000 XY= -0.7085 YY= 24.4937 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 22.3233 Eigenvalues: 22.3233 24.4788 27.2368 13 H Isotropic = 24.5608 Anisotropy = 4.7326 XX= 25.1057 YX= -1.1029 ZX= 0.0000 XY= -1.5019 YY= 27.0660 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.5108 Eigenvalues: 21.5108 24.4558 27.7159 14 H Isotropic = 24.6913 Anisotropy = 7.4718 XX= 25.6772 YX= 2.6692 ZX= 0.0000 XY= 3.3539 YY= 27.4024 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.9943 Eigenvalues: 20.9943 23.4071 29.6725 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.56023 -19.15699 -10.29549 -10.27546 -10.23223 Alpha occ. eigenvalues -- -10.23067 -10.22753 -10.22670 -10.22621 -9.47625 Alpha occ. eigenvalues -- -7.24037 -7.23049 -7.23013 -1.01910 -0.89540 Alpha occ. eigenvalues -- -0.84522 -0.77295 -0.74757 -0.66306 -0.61814 Alpha occ. eigenvalues -- -0.58899 -0.53008 -0.49391 -0.47435 -0.45372 Alpha occ. eigenvalues -- -0.44381 -0.42982 -0.40877 -0.38583 -0.37873 Alpha occ. eigenvalues -- -0.37649 -0.33816 -0.32310 -0.27237 -0.26546 Alpha occ. eigenvalues -- -0.25928 Alpha virt. eigenvalues -- -0.08071 -0.03301 0.01139 0.01762 0.09348 Alpha virt. eigenvalues -- 0.12133 0.12971 0.13801 0.15159 0.16013 Alpha virt. eigenvalues -- 0.22433 0.23133 0.24424 0.27632 0.30718 Alpha virt. eigenvalues -- 0.31770 0.38526 0.39637 0.40923 0.43686 Alpha virt. eigenvalues -- 0.49555 0.49790 0.50153 0.52189 0.53255 Alpha virt. eigenvalues -- 0.53288 0.54668 0.57228 0.57929 0.58664 Alpha virt. eigenvalues -- 0.60383 0.61427 0.62788 0.63410 0.66951 Alpha virt. eigenvalues -- 0.73914 0.73963 0.79414 0.79992 0.81278 Alpha virt. eigenvalues -- 0.81408 0.84015 0.86074 0.86299 0.87011 Alpha virt. eigenvalues -- 0.89914 0.90798 0.92117 0.94078 0.96087 Alpha virt. eigenvalues -- 0.98242 1.00667 1.03831 1.07129 1.09393 Alpha virt. eigenvalues -- 1.12259 1.17752 1.20473 1.22343 1.26940 Alpha virt. eigenvalues -- 1.30494 1.35064 1.40140 1.42268 1.42425 Alpha virt. eigenvalues -- 1.44632 1.45473 1.50610 1.53237 1.53663 Alpha virt. eigenvalues -- 1.68429 1.71486 1.74565 1.75541 1.79080 Alpha virt. eigenvalues -- 1.84650 1.89585 1.93761 1.94691 1.97389 Alpha virt. eigenvalues -- 1.99224 2.00715 2.07964 2.09182 2.09667 Alpha virt. eigenvalues -- 2.15688 2.23700 2.24160 2.24450 2.30164 Alpha virt. eigenvalues -- 2.31030 2.47836 2.50082 2.52432 2.56587 Alpha virt. eigenvalues -- 2.58266 2.64450 2.68412 2.69328 2.78753 Alpha virt. eigenvalues -- 2.85947 2.90989 3.03837 3.27585 3.82592 Alpha virt. eigenvalues -- 4.00348 4.03573 4.07043 4.17424 4.24066 Alpha virt. eigenvalues -- 4.32351 4.37083 4.63806 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932848 0.521120 -0.035019 -0.027815 -0.040485 0.507681 2 C 0.521120 4.876137 0.511764 -0.016799 -0.031464 -0.025464 3 C -0.035019 0.511764 5.007274 0.480451 -0.062303 -0.031174 4 C -0.027815 -0.016799 0.480451 4.987846 0.481842 -0.022580 5 C -0.040485 -0.031464 -0.062303 0.481842 5.068578 0.465995 6 C 0.507681 -0.025464 -0.031174 -0.022580 0.465995 5.000277 7 Cl -0.062580 0.003628 0.000429 0.003201 -0.062981 0.242896 8 H 0.003584 0.000157 0.005303 -0.033902 0.351994 -0.039824 9 C 0.000097 0.003130 -0.029212 0.279895 -0.030552 0.005318 10 O -0.000005 -0.000060 0.002739 -0.073889 0.003187 0.000837 11 H -0.000017 -0.000096 0.001544 -0.096885 0.006148 0.000033 12 H 0.004090 -0.039840 0.355600 -0.043254 0.005082 0.000369 13 H -0.038684 0.362183 -0.036463 0.002798 0.000498 0.003833 14 H 0.360490 -0.035797 0.004029 0.000415 0.003732 -0.040200 7 8 9 10 11 12 1 C -0.062580 0.003584 0.000097 -0.000005 -0.000017 0.004090 2 C 0.003628 0.000157 0.003130 -0.000060 -0.000096 -0.039840 3 C 0.000429 0.005303 -0.029212 0.002739 0.001544 0.355600 4 C 0.003201 -0.033902 0.279895 -0.073889 -0.096885 -0.043254 5 C -0.062981 0.351994 -0.030552 0.003187 0.006148 0.005082 6 C 0.242896 -0.039824 0.005318 0.000837 0.000033 0.000369 7 Cl 16.874551 0.000680 -0.000082 0.000001 0.000001 0.000008 8 H 0.000680 0.516401 -0.007732 0.013597 0.000463 -0.000106 9 C -0.000082 -0.007732 4.746628 0.499368 0.343851 -0.004826 10 O 0.000001 0.013597 0.499368 8.017990 -0.049248 0.000054 11 H 0.000001 0.000463 0.343851 -0.049248 0.647076 0.005701 12 H 0.000008 -0.000106 -0.004826 0.000054 0.005701 0.572942 13 H -0.000120 0.000011 -0.000095 0.000000 0.000006 -0.003895 14 H 0.000476 -0.000126 0.000004 0.000000 0.000000 -0.000131 13 14 1 C -0.038684 0.360490 2 C 0.362183 -0.035797 3 C -0.036463 0.004029 4 C 0.002798 0.000415 5 C 0.000498 0.003732 6 C 0.003833 -0.040200 7 Cl -0.000120 0.000476 8 H 0.000011 -0.000126 9 C -0.000095 0.000004 10 O 0.000000 0.000000 11 H 0.000006 0.000000 12 H -0.003895 -0.000131 13 H 0.561167 -0.004627 14 H -0.004627 0.546322 Mulliken charges: 1 1 C -0.125304 2 C -0.128598 3 C -0.174963 4 C 0.078675 5 C -0.159269 6 C -0.067999 7 Cl -0.000110 8 H 0.189499 9 C 0.194209 10 O -0.414571 11 H 0.141423 12 H 0.148206 13 H 0.153388 14 H 0.165414 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040110 2 C 0.024790 3 C -0.026758 4 C 0.078675 5 C 0.030230 6 C -0.067999 7 Cl -0.000110 9 C 0.335632 10 O -0.414571 Electronic spatial extent (au): = 1577.3056 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1528 Y= 2.1748 Z= 0.0000 Tot= 3.8301 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.8136 YY= -52.4025 ZZ= -59.9945 XY= 3.0783 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4101 YY= 6.0011 ZZ= -1.5910 XY= 3.0783 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 45.7956 YYY= 19.1061 ZZZ= 0.0000 XYY= -5.4295 XXY= -10.7541 XXZ= 0.0000 XZZ= -6.2368 YZZ= -2.9809 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -943.4705 YYYY= -1014.5711 ZZZZ= -60.7270 XXXY= 216.2564 XXXZ= 0.0000 YYYX= 148.1822 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -319.3582 XXZZ= -155.4610 YYZZ= -200.6505 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 50.6895 N-N= 4.455105973679D+02 E-N=-2.785720095615D+03 KE= 7.997854007418D+02 Symmetry A' KE= 7.439581974757D+02 Symmetry A" KE= 5.582720326619D+01 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C7H5Cl1O1\AVANAARTSEN\25-Jan-2 019\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\3-Chlorobenzaldehyde\\ 0,1\C\C,1,1.4245\C,2,1.4245,1,120.\C,3,1.4245,2,120.,1,0.,0\C,4,1.4245 ,3,120.,2,0.,0\C,1,1.4245,2,120.,3,0.,0\Cl,6,1.76,1,120.,2,180.,0\H,5, 1.09,4,120.,3,180.,0\C,4,1.54,3,120.,2,-180.,0\O,9,1.275,4,120.,3,180. ,0\H,9,1.09,4,120.,3,0.,0\H,3,1.09,2,120.,1,179.9999988,0\H,2,1.09,1,1 20.,6,-180.,0\H,1,1.09,2,120.,3,180.,0\\Version=EM64L-G09RevD.01\State =1-A'\HF=-805.1555901\RMSD=3.125e-09\Dipole=-1.2403917,0.,0.8556413\Qu adrupole=-3.2787927,-1.1828631,4.4616558,0.,-2.288618,0.\PG=CS [SG(C7H 5Cl1O1)]\\@ THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 25 10:51:44 2019.