Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324323/Gau-2537.inp" -scrdir="/scratch/webmo-13362/324323/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2538. 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; ------------------------ N-ethyl-N-methyl-aniline ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 4 A6 5 D5 0 H 3 B8 4 A7 5 D6 0 C 2 B9 1 A8 3 D7 0 C 10 B10 2 A9 1 D8 0 C 11 B11 10 A10 2 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 H 15 B15 14 A14 13 D13 0 H 14 B16 13 A15 12 D14 0 H 13 B17 14 A16 15 D15 0 H 12 B18 13 A17 14 D16 0 H 11 B19 12 A18 13 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.52 B2 1.52 B3 1.54 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.52 B10 1.4245 B11 1.4245 B12 1.4245 B13 1.4245 B14 1.4245 B15 1.09 B16 1.09 B17 1.09 B18 1.09 B19 1.09 B20 1.09 B21 1.09 B22 1.09 A1 120. A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. A16 120. A17 120. A18 120. A19 109.47122 A20 109.47122 A21 109.47122 D1 0. D2 180. D3 -60. D4 60. D5 60. D6 -60. D7 -180. D8 0. D9 -180. D10 0. D11 0. D12 0. D13 180. D14 -180. D15 180. D16 -180. D17 180. D18 180. D19 -60. D20 60. 9 tetrahedral angles replaced. 9 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 7 0 0.000000 0.000000 1.520000 3 6 0 1.316359 0.000000 2.280000 4 6 0 2.486881 0.000000 1.279262 5 1 0 3.430849 0.000000 1.824262 6 1 0 2.429141 -0.889981 0.652605 7 1 0 2.429141 0.889981 0.652605 8 1 0 1.374099 0.889981 2.906657 9 1 0 1.374099 -0.889981 2.906657 10 6 0 -1.316359 0.000000 2.280000 11 6 0 -2.550012 0.000000 1.567750 12 6 0 -3.783665 0.000000 2.280000 13 6 0 -3.783665 0.000000 3.704500 14 6 0 -2.550012 0.000000 4.416750 15 6 0 -1.316359 0.000000 3.704500 16 1 0 -0.372391 0.000000 4.249500 17 1 0 -2.550012 0.000000 5.506750 18 1 0 -4.727633 0.000000 4.249500 19 1 0 -4.727633 0.000000 1.735000 20 1 0 -2.550012 0.000000 0.477750 21 1 0 -1.027662 0.000000 -0.363333 22 1 0 0.513831 0.889981 -0.363333 23 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.520000 0.000000 3 C 2.632717 1.520000 0.000000 4 C 2.796621 2.498506 1.540000 0.000000 5 H 3.885699 3.444314 2.163046 1.090000 0.000000 6 H 2.668086 2.728583 2.163046 1.090000 1.779963 7 H 2.668086 2.728583 2.163046 1.090000 1.779963 8 H 3.335996 2.145468 1.090000 2.163046 2.488748 9 H 3.335996 2.145468 1.090000 2.163046 2.488748 10 C 2.632717 1.520000 2.632717 3.932698 4.769033 11 C 2.993393 2.550459 3.931427 5.045148 5.986359 12 C 4.417524 3.859238 5.100024 6.349900 7.228894 13 C 5.295228 4.369000 5.295228 6.723208 7.455502 14 C 5.100024 3.859238 4.417524 5.934149 6.518565 15 C 3.931427 2.550459 2.993393 4.510700 5.106004 16 H 4.265785 2.754786 2.594380 4.122833 4.510700 17 H 6.068513 4.732519 5.035944 6.575861 7.023633 18 H 6.356789 5.459000 6.356789 7.802021 8.511322 19 H 5.035944 4.732519 6.068513 7.228894 8.158970 20 H 2.594380 2.754786 4.265785 5.100266 6.130562 21 H 1.090000 2.145468 3.532937 3.879450 4.966275 22 H 1.090000 2.145468 2.902297 2.717189 3.753216 23 H 1.090000 2.145468 2.902297 2.717189 3.753216 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 3.059760 2.488748 0.000000 9 H 2.488748 3.059760 1.779963 0.000000 10 C 4.179623 4.179623 2.902297 2.902297 0.000000 11 C 5.140187 5.140187 4.240682 4.240682 1.424500 12 C 6.483783 6.483783 5.271366 5.271366 2.467306 13 C 6.978903 6.978903 5.294445 5.294445 2.849000 14 C 6.304984 6.304984 4.297801 4.297801 2.467306 15 C 4.912728 4.912728 2.944008 2.944008 1.424500 16 H 4.645245 4.645245 2.376030 2.376030 2.184034 17 H 7.010475 7.010475 4.790740 4.790741 3.454536 18 H 8.059102 8.059102 6.310818 6.310818 3.939000 19 H 7.292671 7.292671 6.276621 6.276622 3.454536 20 H 5.061087 5.061087 4.700032 4.700032 2.184034 21 H 3.711291 3.711291 4.153717 4.153716 2.659052 22 H 2.805140 2.168073 3.381257 3.821147 3.335996 23 H 2.168073 2.805140 3.821147 3.381257 3.335996 11 12 13 14 15 11 C 0.000000 12 C 1.424500 0.000000 13 C 2.467306 1.424500 0.000000 14 C 2.849000 2.467306 1.424500 0.000000 15 C 2.467306 2.849000 2.467306 1.424500 0.000000 16 H 3.454536 3.939000 3.454536 2.184034 1.090000 17 H 3.939000 3.454536 2.184034 1.090000 2.184034 18 H 3.454536 2.184034 1.090000 2.184034 3.454536 19 H 2.184034 1.090000 2.184034 3.454536 3.939000 20 H 1.090000 2.184034 3.454536 3.939000 3.454536 21 H 2.458990 3.818739 4.913535 5.016647 4.078065 22 H 3.729381 5.123256 5.983962 5.747034 4.548508 23 H 3.729381 5.123256 5.983962 5.747034 4.548508 16 17 18 19 20 16 H 0.000000 17 H 2.514500 0.000000 18 H 4.355242 2.514500 0.000000 19 H 5.029000 4.355242 2.514500 0.000000 20 H 4.355242 5.029000 4.355242 2.514500 0.000000 21 H 4.659143 6.064275 5.913376 4.253562 1.739244 22 H 4.780762 6.681099 7.038696 5.715594 3.299488 23 H 4.780762 6.681099 7.038696 5.715594 3.299488 21 22 23 21 H 0.000000 22 H 1.779963 0.000000 23 H 1.779963 1.779963 0.000000 Stoichiometry C9H13N Framework group CS[SG(C9H7N),X(H6)] Deg. of freedom 40 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 -1.424443 1.959491 0.000000 2 7 0 -0.108084 1.199491 0.000000 3 6 0 1.208274 1.959491 0.000000 4 6 0 0.926871 3.473563 0.000000 5 1 0 1.870839 4.018563 0.000000 6 1 0 0.355300 3.736887 -0.889981 7 1 0 0.355300 3.736887 0.889981 8 1 0 1.779846 1.696167 0.889981 9 1 0 1.779846 1.696167 -0.889981 10 6 0 -0.108084 -0.320509 0.000000 11 6 0 -1.341738 -1.032759 0.000000 12 6 0 -1.341738 -2.457259 0.000000 13 6 0 -0.108084 -3.169509 0.000000 14 6 0 1.125569 -2.457259 0.000000 15 6 0 1.125569 -1.032759 0.000000 16 1 0 2.069537 -0.487759 0.000000 17 1 0 2.069537 -3.002259 0.000000 18 1 0 -0.108084 -4.259509 0.000000 19 1 0 -2.285705 -3.002259 0.000000 20 1 0 -2.285705 -0.487759 0.000000 21 1 0 -2.252930 1.251177 0.000000 22 1 0 -1.482183 2.586149 0.889981 23 1 0 -1.482183 2.586149 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0751412 0.7643254 0.6193572 Standard basis: 6-31G(d) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 130 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 498.6132716266 Hartrees. NAtoms= 23 NActive= 23 NUniq= 20 SFac= 1.32D+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= 176 RedAO= T EigKep= 7.71D-04 NBF= 130 46 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 130 46 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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") (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') 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) = -405.501712285 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0118 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 176 NBasis= 176 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 176 NOA= 37 NOB= 37 NVA= 139 NVB= 139 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= 23 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= 1.71D-13 3.33D-08 XBig12= 2.35D+01 1.72D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.71D-13 3.33D-08 XBig12= 6.84D-02 1.73D-01. 3 vectors produced by pass 2 Test12= 1.71D-13 3.33D-08 XBig12= 2.43D-04 5.53D-03. 3 vectors produced by pass 3 Test12= 1.71D-13 3.33D-08 XBig12= 2.64D-07 1.10D-04. 3 vectors produced by pass 4 Test12= 1.71D-13 3.33D-08 XBig12= 4.92D-10 7.78D-06. 3 vectors produced by pass 5 Test12= 1.71D-13 3.33D-08 XBig12= 1.54D-12 5.73D-07. 1 vectors produced by pass 6 Test12= 1.71D-13 3.33D-08 XBig12= 4.68D-15 3.34D-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 = 157.2794 Anisotropy = 33.7854 XX= 168.0712 YX= -20.0069 ZX= 0.0000 XY= -17.3529 YY= 150.0601 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 153.7069 Eigenvalues: 138.3283 153.7069 179.8030 2 N Isotropic = 169.6513 Anisotropy = 124.7706 XX= 117.5556 YX= 12.8533 ZX= 0.0000 XY= 20.4674 YY= 250.7799 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 140.6185 Eigenvalues: 115.5038 140.6185 252.8317 3 C Isotropic = 144.0476 Anisotropy = 40.1491 XX= 159.2416 YX= 17.2091 ZX= 0.0000 XY= 18.8288 YY= 142.7562 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 130.1450 Eigenvalues: 130.1450 131.1841 170.8136 4 C Isotropic = 175.2762 Anisotropy = 11.6239 XX= 177.3764 YX= 2.6467 ZX= 0.0000 XY= 2.1445 YY= 182.0096 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 166.4427 Eigenvalues: 166.4427 176.3604 183.0255 5 H Isotropic = 31.1147 Anisotropy = 9.8299 XX= 33.5351 YX= 4.3491 ZX= 0.0000 XY= 4.3839 YY= 33.0548 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 26.7544 Eigenvalues: 26.7544 28.9218 37.6680 6 H Isotropic = 30.5934 Anisotropy = 6.9109 XX= 29.6580 YX= 0.2664 ZX= 2.6673 XY= -0.4446 YY= 31.5595 ZY= -3.6306 XZ= 2.5222 YZ= -3.3457 ZZ= 30.5626 Eigenvalues: 26.3169 30.2626 35.2007 7 H Isotropic = 30.5934 Anisotropy = 6.9109 XX= 29.6580 YX= 0.2664 ZX= -2.6673 XY= -0.4446 YY= 31.5595 ZY= 3.6306 XZ= -2.5222 YZ= 3.3457 ZZ= 30.5626 Eigenvalues: 26.3169 30.2626 35.2007 8 H Isotropic = 28.9051 Anisotropy = 6.9171 XX= 30.6306 YX= 0.0810 ZX= 4.4513 XY= 0.6918 YY= 29.0682 ZY= -0.5383 XZ= 4.2046 YZ= -0.2149 ZZ= 27.0163 Eigenvalues: 24.0775 29.1212 33.5165 9 H Isotropic = 28.9051 Anisotropy = 6.9171 XX= 30.6306 YX= 0.0810 ZX= -4.4513 XY= 0.6918 YY= 29.0682 ZY= 0.5383 XZ= -4.2046 YZ= 0.2149 ZZ= 27.0163 Eigenvalues: 24.0775 29.1212 33.5165 10 C Isotropic = 36.6137 Anisotropy = 142.1810 XX= 8.3165 YX= 0.3471 ZX= 0.0000 XY= 0.6154 YY= -29.8764 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 131.4010 Eigenvalues: -29.8824 8.3226 131.4010 11 C Isotropic = 77.9251 Anisotropy = 144.8397 XX= 7.0053 YX= 28.2199 ZX= 0.0000 XY= 23.1147 YY= 52.2852 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 174.4849 Eigenvalues: -4.5801 63.8706 174.4849 12 C Isotropic = 62.2128 Anisotropy = 165.2888 XX= -15.2931 YX= -38.6690 ZX= 0.0000 XY= -38.2018 YY= 29.5261 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 172.4053 Eigenvalues: -37.3747 51.6078 172.4053 13 C Isotropic = 72.2316 Anisotropy = 155.0059 XX= 62.1910 YX= -0.6366 ZX= 0.0000 XY= 1.3637 YY= -21.0651 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 175.5688 Eigenvalues: -21.0667 62.1925 175.5688 14 C Isotropic = 61.6094 Anisotropy = 166.3820 XX= -16.0194 YX= 39.2117 ZX= 0.0000 XY= 39.1691 YY= 28.3168 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 172.5307 Eigenvalues: -38.8769 51.1744 172.5307 15 C Isotropic = 79.0583 Anisotropy = 145.4645 XX= 3.4374 YX= -22.8223 ZX= 0.0000 XY= -27.4025 YY= 57.7030 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 176.0346 Eigenvalues: -6.4004 67.5407 176.0346 16 H Isotropic = 25.5977 Anisotropy = 8.7270 XX= 25.7035 YX= -2.8460 ZX= 0.0000 XY= -2.5909 YY= 30.1220 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.9676 Eigenvalues: 20.9676 24.4098 31.4157 17 H Isotropic = 24.8443 Anisotropy = 4.8627 XX= 25.1247 YX= 1.1657 ZX= 0.0000 XY= 1.1445 YY= 27.6355 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.7726 Eigenvalues: 21.7726 24.6741 28.0860 18 H Isotropic = 25.3669 Anisotropy = 3.7583 XX= 27.8724 YX= -0.0600 ZX= 0.0000 XY= 0.0588 YY= 26.0483 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 22.1800 Eigenvalues: 22.1800 26.0483 27.8724 19 H Isotropic = 24.8447 Anisotropy = 4.7402 XX= 25.2365 YX= -1.0673 ZX= 0.0000 XY= -1.0823 YY= 27.5876 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.7101 Eigenvalues: 21.7101 24.8192 28.0049 20 H Isotropic = 25.2404 Anisotropy = 9.8378 XX= 24.8340 YX= 2.0743 ZX= 0.0000 XY= 3.0662 YY= 30.8505 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.0368 Eigenvalues: 20.0368 23.8855 31.7990 21 H Isotropic = 28.6871 Anisotropy = 6.7846 XX= 32.7492 YX= 1.8139 ZX= 0.0000 XY= 0.1957 YY= 31.0200 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 22.2921 Eigenvalues: 22.2921 30.5591 33.2102 22 H Isotropic = 29.3991 Anisotropy = 8.9779 XX= 30.5825 YX= -2.4734 ZX= -3.2698 XY= -1.6264 YY= 29.2436 ZY= 3.8716 XZ= -1.8399 YZ= 4.8597 ZZ= 28.3713 Eigenvalues: 24.3666 28.4464 35.3844 23 H Isotropic = 29.3991 Anisotropy = 8.9779 XX= 30.5825 YX= -2.4734 ZX= 3.2698 XY= -1.6264 YY= 29.2436 ZY= -3.8716 XZ= 1.8399 YZ= -4.8597 ZZ= 28.3713 Eigenvalues: 24.3666 28.4464 35.3844 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.33826 -10.22849 -10.21912 -10.21258 -10.18685 Alpha occ. eigenvalues -- -10.18662 -10.18391 -10.18157 -10.18093 -10.17664 Alpha occ. eigenvalues -- -0.88967 -0.81905 -0.75302 -0.72780 -0.71701 Alpha occ. eigenvalues -- -0.67564 -0.60566 -0.58798 -0.55946 -0.51044 Alpha occ. eigenvalues -- -0.46975 -0.46552 -0.45027 -0.43424 -0.41489 Alpha occ. eigenvalues -- -0.41410 -0.40892 -0.38426 -0.37434 -0.37295 Alpha occ. eigenvalues -- -0.35757 -0.34358 -0.33741 -0.32986 -0.26144 Alpha occ. eigenvalues -- -0.23422 -0.17719 Alpha virt. eigenvalues -- 0.00496 0.02208 0.07909 0.09975 0.12062 Alpha virt. eigenvalues -- 0.12607 0.13011 0.13251 0.15857 0.16138 Alpha virt. eigenvalues -- 0.16583 0.17150 0.17973 0.18602 0.19073 Alpha virt. eigenvalues -- 0.21853 0.23105 0.24997 0.25244 0.27858 Alpha virt. eigenvalues -- 0.30458 0.33284 0.34123 0.36094 0.46521 Alpha virt. eigenvalues -- 0.51515 0.52006 0.52102 0.52704 0.54828 Alpha virt. eigenvalues -- 0.55937 0.55978 0.56104 0.56455 0.59560 Alpha virt. eigenvalues -- 0.60004 0.61093 0.62035 0.62636 0.63472 Alpha virt. eigenvalues -- 0.65572 0.66239 0.70344 0.70711 0.72603 Alpha virt. eigenvalues -- 0.77019 0.78050 0.79489 0.83642 0.85106 Alpha virt. eigenvalues -- 0.85606 0.86533 0.88002 0.88819 0.88949 Alpha virt. eigenvalues -- 0.91419 0.92812 0.93350 0.93638 0.94875 Alpha virt. eigenvalues -- 0.96426 0.98438 0.98963 1.01350 1.04473 Alpha virt. eigenvalues -- 1.06011 1.09312 1.10115 1.13163 1.16817 Alpha virt. eigenvalues -- 1.18054 1.22963 1.27067 1.34909 1.34924 Alpha virt. eigenvalues -- 1.38614 1.40867 1.44055 1.45154 1.48678 Alpha virt. eigenvalues -- 1.48849 1.50366 1.52227 1.52346 1.67835 Alpha virt. eigenvalues -- 1.74168 1.75214 1.77456 1.80464 1.80727 Alpha virt. eigenvalues -- 1.85808 1.87909 1.91696 1.92264 1.94248 Alpha virt. eigenvalues -- 1.97150 1.98107 2.01865 2.02322 2.04920 Alpha virt. eigenvalues -- 2.10570 2.11568 2.12551 2.14424 2.15165 Alpha virt. eigenvalues -- 2.20026 2.25149 2.25587 2.28267 2.29066 Alpha virt. eigenvalues -- 2.29287 2.32111 2.35430 2.38079 2.43524 Alpha virt. eigenvalues -- 2.48004 2.54793 2.57800 2.58400 2.61742 Alpha virt. eigenvalues -- 2.64274 2.66605 2.71868 2.72295 2.77352 Alpha virt. eigenvalues -- 2.84464 2.92373 3.09382 3.34563 3.96131 Alpha virt. eigenvalues -- 4.07486 4.12082 4.14546 4.20707 4.31238 Alpha virt. eigenvalues -- 4.33880 4.36556 4.50788 4.68616 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.950370 0.315113 -0.049941 -0.009133 0.000403 0.000636 2 N 0.315113 6.974487 0.316193 -0.043256 0.003288 -0.002521 3 C -0.049941 0.316193 4.833036 0.375728 -0.028048 -0.031602 4 C -0.009133 -0.043256 0.375728 5.087226 0.370910 0.377199 5 H 0.000403 0.003288 -0.028048 0.370910 0.557327 -0.026796 6 H 0.000636 -0.002521 -0.031602 0.377199 -0.026796 0.559847 7 H 0.000636 -0.002521 -0.031602 0.377199 -0.026796 -0.033566 8 H 0.002454 -0.049009 0.370823 -0.035776 -0.001649 0.005469 9 H 0.002454 -0.049009 0.370823 -0.035776 -0.001649 -0.006803 10 C -0.029828 0.306340 -0.029022 0.002302 -0.000048 0.000000 11 C -0.011118 -0.052120 0.003438 -0.000096 0.000001 -0.000004 12 C 0.000513 0.003396 -0.000061 0.000001 0.000000 0.000000 13 C -0.000018 0.000257 0.000004 0.000000 0.000000 0.000000 14 C -0.000075 0.003728 -0.000067 -0.000004 0.000000 0.000000 15 C 0.003630 -0.056747 -0.007326 0.000352 0.000002 -0.000003 16 H 0.000044 -0.010434 0.007977 -0.000051 0.000010 0.000004 17 H 0.000001 -0.000069 0.000001 0.000000 0.000000 0.000000 18 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 19 H 0.000006 -0.000072 0.000001 0.000000 0.000000 0.000000 20 H -0.003431 -0.008408 -0.000041 -0.000012 0.000000 0.000000 21 H 0.369822 -0.025618 0.003950 0.000490 -0.000015 0.000056 22 H 0.376405 -0.046631 -0.002079 -0.000228 0.000065 0.000435 23 H 0.376405 -0.046631 -0.002079 -0.000228 0.000065 -0.000393 7 8 9 10 11 12 1 C 0.000636 0.002454 0.002454 -0.029828 -0.011118 0.000513 2 N -0.002521 -0.049009 -0.049009 0.306340 -0.052120 0.003396 3 C -0.031602 0.370823 0.370823 -0.029022 0.003438 -0.000061 4 C 0.377199 -0.035776 -0.035776 0.002302 -0.000096 0.000001 5 H -0.026796 -0.001649 -0.001649 -0.000048 0.000001 0.000000 6 H -0.033566 0.005469 -0.006803 0.000000 -0.000004 0.000000 7 H 0.559847 -0.006803 0.005469 0.000000 -0.000004 0.000000 8 H -0.006803 0.625190 -0.059889 -0.002742 0.000021 -0.000001 9 H 0.005469 -0.059889 0.625190 -0.002742 0.000021 -0.000001 10 C 0.000000 -0.002742 -0.002742 4.527337 0.515187 -0.015199 11 C -0.000004 0.000021 0.000021 0.515187 5.026887 0.528170 12 C 0.000000 -0.000001 -0.000001 -0.015199 0.528170 4.862639 13 C 0.000000 -0.000006 -0.000006 -0.031582 -0.039984 0.540352 14 C 0.000000 0.000051 0.000051 -0.012617 -0.037098 -0.025906 15 C -0.000003 0.003316 0.003316 0.519744 -0.057345 -0.036259 16 H 0.000004 0.001233 0.001233 -0.038746 0.005154 0.000315 17 H 0.000000 -0.000001 -0.000001 0.003177 0.000622 0.004190 18 H 0.000000 0.000000 0.000000 0.000563 0.004490 -0.042435 19 H 0.000000 0.000000 0.000000 0.003137 -0.039680 0.356087 20 H 0.000000 0.000004 0.000004 -0.043018 0.343343 -0.037146 21 H 0.000056 -0.000109 -0.000109 -0.009484 0.003266 0.000303 22 H -0.000393 0.001456 -0.000582 0.001168 0.000526 -0.000009 23 H 0.000435 -0.000582 0.001456 0.001168 0.000526 -0.000009 13 14 15 16 17 18 1 C -0.000018 -0.000075 0.003630 0.000044 0.000001 0.000000 2 N 0.000257 0.003728 -0.056747 -0.010434 -0.000069 0.000002 3 C 0.000004 -0.000067 -0.007326 0.007977 0.000001 0.000000 4 C 0.000000 -0.000004 0.000352 -0.000051 0.000000 0.000000 5 H 0.000000 0.000000 0.000002 0.000010 0.000000 0.000000 6 H 0.000000 0.000000 -0.000003 0.000004 0.000000 0.000000 7 H 0.000000 0.000000 -0.000003 0.000004 0.000000 0.000000 8 H -0.000006 0.000051 0.003316 0.001233 -0.000001 0.000000 9 H -0.000006 0.000051 0.003316 0.001233 -0.000001 0.000000 10 C -0.031582 -0.012617 0.519744 -0.038746 0.003177 0.000563 11 C -0.039984 -0.037098 -0.057345 0.005154 0.000622 0.004490 12 C 0.540352 -0.025906 -0.036259 0.000315 0.004190 -0.042435 13 C 4.886822 0.540970 -0.038888 0.004129 -0.040776 0.357749 14 C 0.540970 4.872077 0.521242 -0.043016 0.356394 -0.042368 15 C -0.038888 0.521242 5.018355 0.349554 -0.039435 0.004366 16 H 0.004129 -0.043016 0.349554 0.601002 -0.004844 -0.000150 17 H -0.040776 0.356394 -0.039435 -0.004844 0.597782 -0.004776 18 H 0.357749 -0.042368 0.004366 -0.000150 -0.004776 0.607537 19 H -0.040623 0.004167 0.000625 0.000012 -0.000165 -0.004812 20 H 0.004014 0.000359 0.005126 -0.000152 0.000012 -0.000154 21 H -0.000002 -0.000002 -0.000192 0.000002 0.000000 0.000000 22 H 0.000000 0.000002 -0.000032 -0.000006 0.000000 0.000000 23 H 0.000000 0.000002 -0.000032 -0.000006 0.000000 0.000000 19 20 21 22 23 1 C 0.000006 -0.003431 0.369822 0.376405 0.376405 2 N -0.000072 -0.008408 -0.025618 -0.046631 -0.046631 3 C 0.000001 -0.000041 0.003950 -0.002079 -0.002079 4 C 0.000000 -0.000012 0.000490 -0.000228 -0.000228 5 H 0.000000 0.000000 -0.000015 0.000065 0.000065 6 H 0.000000 0.000000 0.000056 0.000435 -0.000393 7 H 0.000000 0.000000 0.000056 -0.000393 0.000435 8 H 0.000000 0.000004 -0.000109 0.001456 -0.000582 9 H 0.000000 0.000004 -0.000109 -0.000582 0.001456 10 C 0.003137 -0.043018 -0.009484 0.001168 0.001168 11 C -0.039680 0.343343 0.003266 0.000526 0.000526 12 C 0.356087 -0.037146 0.000303 -0.000009 -0.000009 13 C -0.040623 0.004014 -0.000002 0.000000 0.000000 14 C 0.004167 0.000359 -0.000002 0.000002 0.000002 15 C 0.000625 0.005126 -0.000192 -0.000032 -0.000032 16 H 0.000012 -0.000152 0.000002 -0.000006 -0.000006 17 H -0.000165 0.000012 0.000000 0.000000 0.000000 18 H -0.004812 -0.000154 0.000000 0.000000 0.000000 19 H 0.598453 -0.004869 0.000010 0.000000 0.000000 20 H -0.004869 0.609963 0.008578 -0.000045 -0.000045 21 H 0.000010 0.008578 0.541177 -0.028023 -0.028023 22 H 0.000000 -0.000045 -0.028023 0.592876 -0.049770 23 H 0.000000 -0.000045 -0.028023 -0.049770 0.592876 Mulliken charges: 1 1 C -0.295348 2 N -0.529761 3 C -0.100105 4 C -0.466846 5 H 0.152927 6 H 0.158044 7 H 0.158044 8 H 0.146549 9 H 0.146549 10 C 0.334907 11 C -0.194201 12 C -0.138939 13 C -0.142412 14 C -0.137889 15 C -0.193366 16 H 0.126732 17 H 0.127887 18 H 0.119988 19 H 0.127724 20 H 0.125919 21 H 0.163869 22 H 0.154865 23 H 0.154865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.178250 2 N -0.529761 3 C 0.192994 4 C 0.002168 10 C 0.334907 11 C -0.068283 12 C -0.011215 13 C -0.022424 14 C -0.010002 15 C -0.066634 Electronic spatial extent (au): = 1853.9312 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0342 Y= 1.7726 Z= 0.0000 Tot= 1.7729 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2243 YY= -55.6441 ZZ= -64.8953 XY= 0.1626 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3636 YY= 2.9438 ZZ= -6.3074 XY= 0.1626 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7101 YYY= 2.3050 ZZZ= 0.0000 XYY= 1.0657 XXY= 0.7388 XXZ= 0.0000 XZZ= 0.5935 YZZ= 10.6644 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -522.5390 YYYY= -1830.2675 ZZZZ= -86.9619 XXXY= -67.3201 XXXZ= 0.0000 YYYX= -67.6206 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -380.5698 XXZZ= -112.1207 YYZZ= -346.6888 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -26.6741 N-N= 4.986132716266D+02 E-N=-1.935480081436D+03 KE= 4.007631774630D+02 Symmetry A' KE= 3.851308869542D+02 Symmetry A" KE= 1.563229050876D+01 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C9H13N1\AVANAARTSEN\27-Jan-201 9\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\N-ethyl-N-methyl-aniline \\0,1\C\N,1,1.52\C,2,1.52,1,120.\C,3,1.54,2,109.47122063,1,0.00000171, 0\H,4,1.09,3,109.47122063,2,180.,0\H,4,1.09,3,109.47122063,2,-60.,0\H, 4,1.09,3,109.47122063,2,60.,0\H,3,1.09,4,109.47122063,5,60.,0\H,3,1.09 ,4,109.47122063,5,-60.,0\C,2,1.52,1,120.,3,-179.9999988,0\C,10,1.4245, 2,120.,1,-0.00000148,0\C,11,1.4245,10,120.,2,-179.9999988,0\C,12,1.424 5,11,120.,10,0.,0\C,13,1.4245,12,120.,11,0.,0\C,14,1.4245,13,120.,12,0 .,0\H,15,1.09,14,120.,13,180.,0\H,14,1.09,13,120.,12,-180.,0\H,13,1.09 ,14,120.,15,179.9999985,0\H,12,1.09,13,120.,14,-180.,0\H,11,1.09,12,12 0.,13,180.,0\H,1,1.09,2,109.47122063,3,179.9999985,0\H,1,1.09,2,109.47 122063,3,-60.00000121,0\H,1,1.09,2,109.47122063,3,59.99999879,0\\Versi on=EM64L-G09RevD.01\State=1-A'\HF=-405.5017123\RMSD=6.314e-09\Dipole=0 .5972447,0.,-0.3603377\Quadrupole=2.3713765,-4.6893847,2.3180082,0.,0. 1955843,0.\PG=CS [SG(C9H7N1),X(H6)]\\@ HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 1 minutes 42.8 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 27 13:06:43 2019.