Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324321/Gau-2414.inp" -scrdir="/scratch/webmo-13362/324321/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2415. 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 27-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; --------------------- 4-Methoxybenzaldehyde --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 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 C 6 B10 7 A9 8 D8 0 O 11 B11 6 A10 7 D9 0 H 11 B12 6 A11 7 D10 0 H 5 B13 4 A12 3 D11 0 H 4 B14 3 A13 8 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.5 B2 1.5 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.09 B9 1.09 B10 1.54 B11 1.275 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.09 B17 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. A13 120. A14 109.47122 A15 109.47122 A16 109.47122 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 -180. D8 -180. D9 0. D10 -180. D11 180. D12 180. D13 180. D14 -60. D15 60. 3 tetrahedral angles replaced. 3 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 8 0 0.000000 0.000000 1.500000 3 6 0 1.299038 0.000000 2.250000 4 6 0 2.532691 0.000000 1.537750 5 6 0 3.766344 0.000000 2.250000 6 6 0 3.766344 0.000000 3.674500 7 6 0 2.532691 0.000000 4.386750 8 6 0 1.299038 0.000000 3.674500 9 1 0 0.355070 0.000000 4.219500 10 1 0 2.532691 0.000000 5.476750 11 6 0 5.100024 0.000000 4.444500 12 8 0 5.100024 0.000000 5.719500 13 1 0 6.043991 0.000000 3.899500 14 1 0 4.710312 0.000000 1.705000 15 1 0 2.532691 0.000000 0.447750 16 1 0 -1.027662 0.000000 -0.363333 17 1 0 0.513831 0.889981 -0.363333 18 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.500000 0.000000 3 C 2.598076 1.500000 0.000000 4 C 2.962972 2.532973 1.424500 0.000000 5 C 4.387237 3.840293 2.467306 1.424500 0.000000 6 C 5.261872 4.349000 2.849000 2.467306 1.424500 7 C 5.065383 3.840293 2.467306 2.849000 2.467306 8 C 3.897365 2.532973 1.424500 2.467306 2.849000 9 H 4.234413 2.742582 2.184034 3.454536 3.939000 10 H 6.034013 4.714771 3.454536 3.939000 3.454536 11 C 6.764896 5.889000 4.389000 3.878194 2.567982 12 O 7.663088 6.619246 5.146350 4.906957 3.717006 13 H 7.192769 6.502879 5.023488 4.231677 2.812210 14 H 5.009398 4.714771 3.454536 2.184034 1.090000 15 H 2.571965 2.742582 2.184034 1.090000 2.184034 16 H 1.090000 2.127933 3.499006 4.036116 5.460037 17 H 1.090000 2.127933 2.870214 2.912384 4.266195 18 H 1.090000 2.127933 2.870214 2.912384 4.266195 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 H 3.454536 2.184034 1.090000 0.000000 10 H 2.184034 1.090000 2.184034 2.514500 0.000000 11 C 1.540000 2.567982 3.878194 4.750285 2.767081 12 O 2.441460 2.892649 4.316192 4.976402 2.578783 13 H 2.288733 3.544946 4.750285 5.697914 3.849279 14 H 2.184034 3.454536 3.939000 5.029000 4.355242 15 H 3.454536 3.939000 3.454536 4.355242 5.029000 16 H 6.267902 5.936279 4.660218 4.786889 6.839787 17 H 5.260704 5.237476 4.208648 4.671149 6.242951 18 H 5.260704 5.237476 4.208648 4.671149 6.242951 11 12 13 14 15 11 C 0.000000 12 O 1.275000 0.000000 13 H 1.090000 2.050238 0.000000 14 H 2.767081 4.033371 2.567982 0.000000 15 H 4.750285 5.863663 4.923800 2.514500 0.000000 16 H 7.788696 8.634199 8.257120 6.099373 3.651571 17 H 6.703767 7.669817 7.038927 4.762407 2.350685 18 H 6.703767 7.669817 7.038927 4.762407 2.350685 16 17 18 16 H 0.000000 17 H 1.779963 0.000000 18 H 1.779963 1.779963 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 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 -1.233124 -3.578681 0.000000 2 8 0 0.065914 -2.828681 0.000000 3 6 0 0.065914 -1.328681 0.000000 4 6 0 -1.167739 -0.616431 0.000000 5 6 0 -1.167739 0.808069 0.000000 6 6 0 0.065914 1.520319 0.000000 7 6 0 1.299567 0.808069 0.000000 8 6 0 1.299567 -0.616431 0.000000 9 1 0 2.243535 -1.161431 0.000000 10 1 0 2.243535 1.353069 0.000000 11 6 0 0.065914 3.060319 0.000000 12 8 0 1.170097 3.697819 0.000000 13 1 0 -0.878054 3.605319 0.000000 14 1 0 -2.111707 1.353069 0.000000 15 1 0 -2.111707 -1.161431 0.000000 16 1 0 -1.033949 -4.650328 0.000000 17 1 0 -1.804695 -3.315357 0.889981 18 1 0 -1.804695 -3.315357 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421863 0.6479530 0.5674988 Standard basis: 6-31G(d) (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A' symmetry. There are 42 symmetry adapted cartesian basis functions of A" symmetry. There are 124 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 465.6541402740 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+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= 166 RedAO= T EigKep= 7.34D-04 NBF= 124 42 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 124 42 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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') (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) = -460.068064578 A.U. after 16 cycles NFock= 16 Conv=0.45D-08 -V/T= 2.0116 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 166 NOA= 36 NOB= 36 NVA= 130 NVB= 130 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= 18 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= 1.56D-13 3.33D-08 XBig12= 1.97D+01 1.01D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.56D-13 3.33D-08 XBig12= 7.39D-02 1.86D-01. 3 vectors produced by pass 2 Test12= 1.56D-13 3.33D-08 XBig12= 4.60D-04 5.33D-03. 3 vectors produced by pass 3 Test12= 1.56D-13 3.33D-08 XBig12= 1.21D-06 3.30D-04. 3 vectors produced by pass 4 Test12= 1.56D-13 3.33D-08 XBig12= 4.36D-09 2.62D-05. 3 vectors produced by pass 5 Test12= 1.56D-13 3.33D-08 XBig12= 1.33D-11 1.12D-06. 1 vectors produced by pass 6 Test12= 1.56D-13 3.33D-08 XBig12= 1.42D-14 4.95D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 19 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 130.7930 Anisotropy = 75.4325 XX= 159.7261 YX= 34.4212 ZX= 0.0000 XY= 34.6009 YY= 125.3096 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 107.3432 Eigenvalues: 103.9545 107.3432 181.0813 2 O Isotropic = 171.7484 Anisotropy = 125.8203 XX= 66.5319 YX= -75.3847 ZX= 0.0000 XY= -21.9492 YY= 243.1034 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 205.6099 Eigenvalues: 54.0067 205.6099 255.6286 3 C Isotropic = 18.1763 Anisotropy = 123.2414 XX= 3.4098 YX= -3.9852 ZX= 0.0000 XY= -14.0467 YY= -49.2181 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 100.3372 Eigenvalues: -50.7198 4.9115 100.3372 4 C Isotropic = 74.3954 Anisotropy = 151.3924 XX= 3.2366 YX= -24.0621 ZX= 0.0000 XY= -30.8379 YY= 44.6259 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 175.3237 Eigenvalues: -10.4456 58.3082 175.3237 5 C Isotropic = 58.8302 Anisotropy = 169.4953 XX= -14.0919 YX= 20.7890 ZX= 0.0000 XY= 39.4583 YY= 18.7553 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 171.8271 Eigenvalues: -31.9782 36.6416 171.8271 6 C Isotropic = 54.8133 Anisotropy = 162.4160 XX= 18.4129 YX= -0.0415 ZX= 0.0000 XY= -3.0821 YY= -17.0637 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 163.0906 Eigenvalues: -17.1323 18.4816 163.0906 7 C Isotropic = 60.9713 Anisotropy = 177.6680 XX= -23.4339 YX= -17.1595 ZX= 0.0000 XY= -31.5076 YY= 26.9312 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 179.4167 Eigenvalues: -33.2696 36.7669 179.4167 8 C Isotropic = 72.8393 Anisotropy = 143.3532 XX= 7.5625 YX= 18.4879 ZX= 0.0000 XY= 25.2318 YY= 42.5474 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 168.4081 Eigenvalues: -2.9422 53.0520 168.4081 9 H Isotropic = 24.9933 Anisotropy = 5.6468 XX= 26.2582 YX= 1.7655 ZX= 0.0000 XY= 1.7847 YY= 27.4973 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.2245 Eigenvalues: 21.2245 24.9976 28.7579 10 H Isotropic = 23.7051 Anisotropy = 5.5426 XX= 24.1917 YX= -0.7295 ZX= 0.0000 XY= -0.9259 YY= 27.1867 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.7370 Eigenvalues: 19.7370 23.9782 27.4002 11 C Isotropic = -7.6666 Anisotropy = 147.6283 XX= -47.1865 YX= 44.0582 ZX= 0.0000 XY= 43.1263 YY= -66.5657 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 90.7522 Eigenvalues: -101.5322 -12.2199 90.7522 12 O Isotropic = -360.4279 Anisotropy = 1095.9177 XX= -844.4767 YX= -208.6588 ZX= 0.0000 XY= -279.6071 YY= -606.9909 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 370.1839 Eigenvalues: -997.2127 -454.2549 370.1839 13 H Isotropic = 21.8663 Anisotropy = 2.6322 XX= 21.4794 YX= -1.2873 ZX= 0.0000 XY= 3.3391 YY= 23.1297 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.9898 Eigenvalues: 20.9880 20.9898 23.6211 14 H Isotropic = 24.5549 Anisotropy = 4.5590 XX= 24.4864 YX= 0.6326 ZX= 0.0000 XY= 1.7142 YY= 27.1512 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 22.0270 Eigenvalues: 22.0270 24.0434 27.5942 15 H Isotropic = 25.1935 Anisotropy = 7.8568 XX= 25.0228 YX= -2.2558 ZX= 0.0000 XY= -2.5636 YY= 29.3578 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.2000 Eigenvalues: 21.2000 23.9492 30.4314 16 H Isotropic = 28.1810 Anisotropy = 7.1382 XX= 27.5576 YX= 3.0851 ZX= 0.0000 XY= 0.8489 YY= 32.2210 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 24.7645 Eigenvalues: 24.7645 26.8388 32.9398 17 H Isotropic = 28.4788 Anisotropy = 7.4285 XX= 30.3949 YX= 1.3790 ZX= -3.6678 XY= 2.6832 YY= 27.8757 ZY= -1.3006 XZ= -2.6306 YZ= -1.5812 ZZ= 27.1659 Eigenvalues: 25.2251 26.7803 33.4312 18 H Isotropic = 28.4788 Anisotropy = 7.4285 XX= 30.3949 YX= 1.3790 ZX= 3.6678 XY= 2.6832 YY= 27.8757 ZY= 1.3006 XZ= 2.6306 YZ= 1.5812 ZZ= 27.1659 Eigenvalues: 25.2251 26.7803 33.4312 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') (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 -- -19.18152 -19.14292 -10.28228 -10.27675 -10.25171 Alpha occ. eigenvalues -- -10.22047 -10.21493 -10.21447 -10.21348 -10.21291 Alpha occ. eigenvalues -- -1.01135 -1.00606 -0.85492 -0.76327 -0.75429 Alpha occ. eigenvalues -- -0.70461 -0.63592 -0.62114 -0.57611 -0.52425 Alpha occ. eigenvalues -- -0.48882 -0.47432 -0.45931 -0.45878 -0.44039 Alpha occ. eigenvalues -- -0.43096 -0.41501 -0.39156 -0.38985 -0.36580 Alpha occ. eigenvalues -- -0.36189 -0.32933 -0.31165 -0.26313 -0.25274 Alpha occ. eigenvalues -- -0.23748 Alpha virt. eigenvalues -- -0.06379 -0.02263 0.03044 0.05568 0.09037 Alpha virt. eigenvalues -- 0.11020 0.11661 0.14515 0.14790 0.15467 Alpha virt. eigenvalues -- 0.15706 0.16579 0.17473 0.19313 0.24175 Alpha virt. eigenvalues -- 0.24422 0.29886 0.31362 0.32441 0.33969 Alpha virt. eigenvalues -- 0.47035 0.48821 0.50240 0.50596 0.52717 Alpha virt. eigenvalues -- 0.53021 0.53770 0.55351 0.56005 0.56813 Alpha virt. eigenvalues -- 0.57025 0.58892 0.60093 0.61740 0.63871 Alpha virt. eigenvalues -- 0.64810 0.65176 0.69410 0.73017 0.76466 Alpha virt. eigenvalues -- 0.80012 0.81046 0.82230 0.83233 0.84670 Alpha virt. eigenvalues -- 0.85105 0.85717 0.87596 0.90010 0.92735 Alpha virt. eigenvalues -- 0.94693 0.95161 0.96569 0.99296 0.99824 Alpha virt. eigenvalues -- 1.02678 1.04271 1.06185 1.10034 1.13455 Alpha virt. eigenvalues -- 1.15835 1.17748 1.23443 1.24964 1.31761 Alpha virt. eigenvalues -- 1.32008 1.33323 1.36796 1.40897 1.43264 Alpha virt. eigenvalues -- 1.43928 1.45031 1.48685 1.51727 1.52629 Alpha virt. eigenvalues -- 1.54817 1.65548 1.69100 1.70289 1.73869 Alpha virt. eigenvalues -- 1.75614 1.77404 1.83567 1.84192 1.89872 Alpha virt. eigenvalues -- 1.90723 1.92615 1.94588 1.98097 1.99276 Alpha virt. eigenvalues -- 1.99303 2.02267 2.06604 2.09292 2.09588 Alpha virt. eigenvalues -- 2.12720 2.20246 2.21074 2.25417 2.25522 Alpha virt. eigenvalues -- 2.26054 2.30604 2.30997 2.31298 2.41694 Alpha virt. eigenvalues -- 2.44123 2.51688 2.51724 2.56120 2.60031 Alpha virt. eigenvalues -- 2.62206 2.69363 2.71168 2.76863 2.82167 Alpha virt. eigenvalues -- 2.90271 2.92922 2.94308 3.07984 3.32291 Alpha virt. eigenvalues -- 3.83908 4.00929 4.02822 4.08460 4.09174 Alpha virt. eigenvalues -- 4.21096 4.27573 4.30754 4.42183 4.69509 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.897096 0.225503 -0.025014 -0.005050 0.000287 -0.000004 2 O 0.225503 8.253536 0.244350 -0.043956 0.003413 -0.000034 3 C -0.025014 0.244350 4.565345 0.462993 -0.007654 -0.029224 4 C -0.005050 -0.043956 0.462993 5.082605 0.466508 -0.017990 5 C 0.000287 0.003413 -0.007654 0.466508 5.036349 0.477274 6 C -0.000004 -0.000034 -0.029224 -0.017990 0.477274 4.986335 7 C -0.000070 0.002095 -0.013613 -0.034981 -0.057029 0.495051 8 C 0.002008 -0.038570 0.511467 -0.053885 -0.033961 -0.028182 9 H -0.000125 -0.000242 -0.035481 0.005998 0.000110 0.003515 10 H 0.000001 -0.000024 0.002973 0.000156 0.005596 -0.035488 11 C 0.000000 0.000000 -0.000040 0.003677 -0.029993 0.288647 12 O 0.000000 0.000000 -0.000013 -0.000055 0.002703 -0.074284 13 H 0.000000 0.000000 -0.000036 -0.000039 0.001707 -0.098000 14 H -0.000004 -0.000030 0.002663 -0.037406 0.353901 -0.041340 15 H 0.005129 -0.008600 -0.043615 0.356348 -0.039940 0.003051 16 H 0.383015 -0.024231 0.002239 0.000199 0.000002 0.000000 17 H 0.363395 -0.031318 -0.004105 0.002463 -0.000134 0.000000 18 H 0.363395 -0.031318 -0.004105 0.002463 -0.000134 0.000000 7 8 9 10 11 12 1 C -0.000070 0.002008 -0.000125 0.000001 0.000000 0.000000 2 O 0.002095 -0.038570 -0.000242 -0.000024 0.000000 0.000000 3 C -0.013613 0.511467 -0.035481 0.002973 -0.000040 -0.000013 4 C -0.034981 -0.053885 0.005998 0.000156 0.003677 -0.000055 5 C -0.057029 -0.033961 0.000110 0.005596 -0.029993 0.002703 6 C 0.495051 -0.028182 0.003515 -0.035488 0.288647 -0.074284 7 C 4.995779 0.477116 -0.041232 0.353382 -0.032228 0.002806 8 C 0.477116 5.008372 0.352409 -0.037809 0.005448 0.000783 9 H -0.041232 0.352409 0.561744 -0.004212 -0.000076 0.000004 10 H 0.353382 -0.037809 -0.004212 0.533380 -0.007710 0.013581 11 C -0.032228 0.005448 -0.000076 -0.007710 4.748708 0.500149 12 O 0.002806 0.000783 0.000004 0.013581 0.500149 8.032444 13 H 0.006105 0.000032 0.000002 0.000446 0.339846 -0.050414 14 H 0.004984 0.000344 0.000012 -0.000126 -0.005166 0.000050 15 H 0.000382 0.004460 -0.000118 0.000011 -0.000079 0.000000 16 H 0.000001 -0.000036 -0.000011 0.000000 0.000000 0.000000 17 H -0.000002 0.000015 0.000016 0.000000 0.000000 0.000000 18 H -0.000002 0.000015 0.000016 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000004 0.005129 0.383015 0.363395 0.363395 2 O 0.000000 -0.000030 -0.008600 -0.024231 -0.031318 -0.031318 3 C -0.000036 0.002663 -0.043615 0.002239 -0.004105 -0.004105 4 C -0.000039 -0.037406 0.356348 0.000199 0.002463 0.002463 5 C 0.001707 0.353901 -0.039940 0.000002 -0.000134 -0.000134 6 C -0.098000 -0.041340 0.003051 0.000000 0.000000 0.000000 7 C 0.006105 0.004984 0.000382 0.000001 -0.000002 -0.000002 8 C 0.000032 0.000344 0.004460 -0.000036 0.000015 0.000015 9 H 0.000002 0.000012 -0.000118 -0.000011 0.000016 0.000016 10 H 0.000446 -0.000126 0.000011 0.000000 0.000000 0.000000 11 C 0.339846 -0.005166 -0.000079 0.000000 0.000000 0.000000 12 O -0.050414 0.000050 0.000000 0.000000 0.000000 0.000000 13 H 0.662289 0.006004 0.000006 0.000000 0.000000 0.000000 14 H 0.006004 0.574838 -0.004143 0.000000 0.000002 0.000002 15 H 0.000006 -0.004143 0.581273 -0.000143 0.002588 0.002588 16 H 0.000000 0.000000 -0.000143 0.523299 -0.032568 -0.032568 17 H 0.000000 0.000002 0.002588 -0.032568 0.583798 -0.045436 18 H 0.000000 0.000002 0.002588 -0.032568 -0.045436 0.583798 Mulliken charges: 1 1 C -0.209561 2 O -0.550576 3 C 0.370868 4 C -0.190048 5 C -0.179005 6 C 0.070672 7 C -0.158544 8 C -0.170026 9 H 0.157671 10 H 0.175842 11 C 0.188818 12 O -0.427754 13 H 0.132052 14 H 0.145413 15 H 0.140804 16 H 0.180801 17 H 0.161286 18 H 0.161286 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.293811 2 O -0.550576 3 C 0.370868 4 C -0.049245 5 C -0.033592 6 C 0.070672 7 C 0.017298 8 C -0.012355 11 C 0.320870 12 O -0.427754 Electronic spatial extent (au): = 1886.6587 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4300 Y= -3.0035 Z= 0.0000 Tot= 4.5592 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.2098 YY= -62.3137 ZZ= -59.9058 XY= -2.5103 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.9333 YY= -4.1706 ZZ= -1.7627 XY= -2.5103 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3608 YYY= -78.5977 ZZZ= 0.0000 XYY= -53.6021 XXY= -13.6094 XXZ= 0.0000 XZZ= 0.6419 YZZ= 0.3505 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.8841 YYYY= -1933.8273 ZZZZ= -64.6221 XXXY= -171.1572 XXXZ= 0.0000 YYYX= -209.2044 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -387.1868 XXZZ= -88.7880 YYZZ= -324.3134 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -52.2996 N-N= 4.656541402740D+02 E-N=-2.001979121593D+03 KE= 4.548130552045D+02 Symmetry A' KE= 4.381389285258D+02 Symmetry A" KE= 1.667412667876D+01 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C8H8O2\AVANAARTSEN\27-Jan-2019 \0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\4-Methoxybenzaldehyde\\0, 1\C\O,1,1.5\C,2,1.5,1,120.\C,3,1.4245,2,120.,1,0.,0\C,4,1.4245,3,120., 2,179.9999983,0\C,5,1.4245,4,120.,3,0.00000085,0\C,6,1.4245,5,120.,4,0 .,0\C,3,1.4245,4,120.,5,-0.00000171,0\H,8,1.09,3,120.,4,180.,0\H,7,1.0 9,8,120.,3,-180.,0\C,6,1.54,7,120.,8,-179.9999991,0\O,11,1.275,6,120., 7,0.,0\H,11,1.09,6,120.,7,-180.,0\H,5,1.09,4,120.,3,180.,0\H,4,1.09,3, 120.,8,180.,0\H,1,1.09,2,109.47122063,3,180.,0\H,1,1.09,2,109.47122063 ,3,-60.,0\H,1,1.09,2,109.47122063,3,60.,0\\Version=EM64L-G09RevD.01\St ate=1-A'\HF=-460.0680646\RMSD=4.505e-09\Dipole=-0.3486282,0.,-1.759502 7\Quadrupole=0.3935931,-1.310549,0.9169559,0.,-4.185952,0.\PG=CS [SG(C 8H6O2),X(H2)]\\@ THE VALUE OF PHILOSOPHY IS, IN FACT, TO BE SOUGHT LARGELY IN ITS VERY UNCERTAINTY. THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 1 minutes 24.4 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 27 13:03:10 2019.