Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324328/Gau-2863.inp" -scrdir="/scratch/webmo-13362/324328/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2864. 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; ------------------ 2-Isopropylaniline ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 C 10 B10 1 A9 2 D8 0 C 11 B11 10 A10 1 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 12 A16 11 D15 0 H 12 B18 11 A17 10 D16 0 N 11 B19 10 A18 15 D17 0 H 20 B20 11 A19 10 D18 0 H 20 B21 11 A20 10 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.537 B2 1.09 B3 1.09 B4 1.09 B5 1.537 B6 1.09 B7 1.09 B8 1.09 B9 1.54 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 1.52 B20 1.07 B21 1.07 B22 1.08994 A1 109.39355 A2 109.50918 A3 109.5109 A4 110.21674 A5 109.39355 A6 109.5109 A7 109.50918 A8 109.58205 A9 120.00014 A10 120.00014 A11 119.9999 A12 119.99996 A13 120.00014 A14 120.00014 A15 119.99996 A16 119.9999 A17 120.00014 A18 119.99996 A19 119.9999 A20 119.99996 A21 108.9852 D1 119.97566 D2 -119.97672 D3 179.26443 D4 -179.26443 D5 -59.28771 D6 60.75991 D7 -60.06594 D8 119.47295 D9 180. D10 0. D11 0. D12 0. D13 180. D14 -180. D15 180. D16 180. D17 180. D18 0. D19 180. D20 59.7053 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 1.537005 3 1 0 1.028153 0.000000 1.898945 4 1 0 -0.513332 0.889991 1.901019 5 1 0 -0.513343 -0.889972 1.901050 6 6 0 -1.442194 -0.018516 -0.531147 7 1 0 -1.426396 -0.031514 -1.620955 8 1 0 -1.953760 -0.908465 -0.164551 9 1 0 -1.968680 0.871306 -0.185994 10 6 0 0.724018 1.257375 -0.516140 11 6 0 1.888096 1.126691 -1.326722 12 6 0 2.557812 2.289763 -1.804152 13 6 0 2.063451 3.583519 -1.471000 14 6 0 0.899373 3.714204 -0.660418 15 6 0 0.229657 2.551132 -0.182988 16 1 0 -0.661073 2.651129 0.437254 17 1 0 0.521098 4.704161 -0.405496 18 1 0 2.575905 4.473480 -1.836320 19 1 0 3.448542 2.189766 -2.424394 20 7 0 2.415599 -0.253800 -1.682210 21 1 0 1.912548 -1.127431 -1.323593 22 1 0 3.289985 -0.351962 -2.291071 23 1 0 0.519909 -0.889906 -0.354583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537005 0.000000 3 H 2.159419 1.090000 0.000000 4 H 2.160895 1.090000 1.779963 0.000000 5 H 2.160917 1.090000 1.779963 1.779963 0.000000 6 C 1.537005 2.521412 3.465300 2.757462 2.745502 7 H 2.159419 3.465300 4.291328 3.753286 3.738333 8 H 2.160917 2.745502 3.738333 3.094488 2.518303 9 H 2.160895 2.757462 3.753286 2.544407 3.094488 10 C 1.539998 2.514080 2.739731 2.740195 3.461932 11 C 2.567982 3.610439 3.523331 4.030037 4.500261 12 C 3.878193 4.790485 4.614737 5.011944 5.768122 13 C 4.388996 5.113466 5.026926 5.026472 6.166256 14 C 3.878187 4.408270 4.512453 4.066064 5.454843 15 C 2.567976 3.085351 3.388261 2.766678 4.091021 16 H 2.767073 2.945327 3.466772 2.294786 3.834568 17 H 4.750274 5.116052 5.262764 4.575801 6.138774 18 H 5.478994 6.166574 6.029906 6.029302 7.230353 19 H 4.750284 5.690360 5.417067 6.007917 6.625012 20 N 2.954549 4.032726 3.848907 4.767224 4.671527 21 H 2.584731 3.621044 3.526755 4.511430 4.042234 22 H 4.024535 5.059846 4.774515 5.794937 5.685828 23 H 1.089939 2.154146 2.475608 3.053418 2.481026 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 1.090000 1.779963 0.000000 9 H 1.090000 1.779963 1.779963 0.000000 10 C 2.514080 2.739731 3.461932 2.740195 0.000000 11 C 3.610439 3.523331 4.500261 4.030037 1.424499 12 C 4.790485 4.614737 5.768122 5.011944 2.467306 13 C 5.113466 5.026926 6.166256 5.026472 2.848997 14 C 4.408270 4.512453 5.454843 4.066064 2.467300 15 C 3.085351 3.388261 4.091021 2.766678 1.424496 16 H 2.945327 3.466772 3.834568 2.294786 2.184030 17 H 5.116052 5.262764 6.138774 4.575801 3.454526 18 H 6.166574 6.029906 7.230353 6.029302 3.938996 19 H 5.690360 5.417067 6.625012 6.007917 3.454536 20 N 4.032726 3.848907 4.671527 4.767224 2.550454 21 H 3.621044 3.526755 4.042234 4.511430 2.784220 22 H 5.059846 4.774515 5.685828 5.794937 3.510632 23 H 2.154146 2.475608 2.481026 3.053418 2.163002 11 12 13 14 15 11 C 0.000000 12 C 1.424499 0.000000 13 C 2.467300 1.424496 0.000000 14 C 2.848992 2.467302 1.424499 0.000000 15 C 2.467302 2.848999 2.467306 1.424499 0.000000 16 H 3.454531 3.938998 3.454536 2.184034 1.089999 17 H 3.938989 3.454528 2.184031 1.089997 2.184029 18 H 3.454528 2.184029 1.089999 2.184034 3.454535 19 H 2.184034 1.089999 2.184030 3.454531 3.938998 20 N 1.519996 2.550453 3.859228 4.368988 3.859229 21 H 2.254257 3.510629 4.715671 4.990766 4.202966 22 H 2.254258 2.784220 4.202965 4.990767 4.715674 23 H 2.623672 4.045318 4.862144 4.629833 3.457518 16 17 18 19 20 16 H 0.000000 17 H 2.514497 0.000000 18 H 4.355242 2.514499 0.000000 19 H 5.028998 4.355234 2.514493 0.000000 20 N 4.732510 5.458984 4.732507 2.754782 0.000000 21 H 4.899144 6.065187 5.663315 3.817701 1.069999 22 H 5.663318 6.065189 4.899143 2.550157 1.070000 23 H 3.815842 5.594299 5.931996 4.727091 2.400180 21 22 23 21 H 0.000000 22 H 1.853294 0.000000 23 H 1.713137 3.422381 0.000000 Stoichiometry C9H13N Framework group CS[SG(C7H7N),X(C2H6)] Deg. of freedom 39 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 -1.521590 0.739715 0.000000 2 6 0 -2.323955 0.380250 -1.260706 3 1 0 -1.748737 0.652415 -2.145664 4 1 0 -2.523113 -0.691340 -1.272204 5 1 0 -3.267923 0.925248 -1.259151 6 6 0 -2.323955 0.380250 1.260706 7 1 0 -1.748737 0.652415 2.145664 8 1 0 -3.267923 0.925248 1.259151 9 1 0 -2.523113 -0.691340 1.272204 10 6 0 -0.187911 -0.030282 0.000000 11 6 0 1.045742 0.681967 0.000000 12 6 0 2.279395 -0.030280 0.000000 13 6 0 2.279395 -1.454776 0.000000 14 6 0 1.045742 -2.167025 0.000000 15 6 0 -0.187911 -1.454778 0.000000 16 1 0 -1.131879 -1.999777 0.000000 17 1 0 1.045742 -3.257022 0.000000 18 1 0 3.223363 -1.999774 0.000000 19 1 0 3.223363 0.514719 0.000000 20 7 0 1.045742 2.201963 0.000000 21 1 0 0.119095 2.736960 0.000000 22 1 0 1.972389 2.736962 0.000000 23 1 0 -1.322432 1.811305 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9276636 1.0734366 0.8083341 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A' symmetry. There are 53 symmetry adapted cartesian basis functions of A" symmetry. There are 123 symmetry adapted basis functions of A' symmetry. There are 53 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 509.6180314773 Hartrees. NAtoms= 23 NActive= 23 NUniq= 19 SFac= 1.47D+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= 6.78D-04 NBF= 123 53 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 123 53 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) = -405.514866578 A.U. after 14 cycles NFock= 14 Conv=0.69D-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= 1.80D+01 1.20D+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= 4.43D-02 1.04D-01. 3 vectors produced by pass 2 Test12= 1.71D-13 3.33D-08 XBig12= 1.68D-04 3.30D-03. 3 vectors produced by pass 3 Test12= 1.71D-13 3.33D-08 XBig12= 1.91D-07 9.68D-05. 3 vectors produced by pass 4 Test12= 1.71D-13 3.33D-08 XBig12= 3.61D-10 7.91D-06. 3 vectors produced by pass 5 Test12= 1.71D-13 3.33D-08 XBig12= 1.70D-12 6.81D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 = 157.9512 Anisotropy = 9.5073 XX= 155.7912 YX= -7.1548 ZX= 0.0000 XY= -2.9877 YY= 153.7731 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 164.2894 Eigenvalues: 149.6114 159.9528 164.2894 2 C Isotropic = 164.2045 Anisotropy = 30.6272 XX= 164.7748 YX= -2.8480 ZX= 14.7854 XY= -2.2914 YY= 154.4082 ZY= 6.5694 XZ= 14.7884 YZ= 1.8424 ZZ= 173.4306 Eigenvalues: 149.4155 158.5754 184.6227 3 H Isotropic = 31.0070 Anisotropy = 8.3351 XX= 29.3098 YX= 0.9760 ZX= 0.1784 XY= 0.6489 YY= 27.5219 ZY= -0.8569 XZ= 0.8161 YZ= -2.7451 ZZ= 36.1894 Eigenvalues: 26.8378 29.6195 36.5638 4 H Isotropic = 31.0259 Anisotropy = 6.1608 XX= 29.9822 YX= 1.4956 ZX= 1.6866 XY= 0.9490 YY= 33.8408 ZY= 0.9804 XZ= 3.6499 YZ= 1.9990 ZZ= 29.2548 Eigenvalues: 26.9094 31.0352 35.1331 5 H Isotropic = 31.1097 Anisotropy = 9.5040 XX= 34.6532 YX= -3.4202 ZX= 2.2588 XY= -2.8801 YY= 29.1705 ZY= -0.6595 XZ= 4.1063 YZ= -1.1854 ZZ= 29.5054 Eigenvalues: 27.4517 28.4317 37.4457 6 C Isotropic = 164.2045 Anisotropy = 30.6272 XX= 164.7748 YX= -2.8480 ZX= -14.7854 XY= -2.2914 YY= 154.4082 ZY= -6.5694 XZ= -14.7884 YZ= -1.8424 ZZ= 173.4306 Eigenvalues: 149.4155 158.5754 184.6227 7 H Isotropic = 31.0070 Anisotropy = 8.3351 XX= 29.3098 YX= 0.9760 ZX= -0.1784 XY= 0.6489 YY= 27.5219 ZY= 0.8569 XZ= -0.8161 YZ= 2.7451 ZZ= 36.1894 Eigenvalues: 26.8378 29.6195 36.5638 8 H Isotropic = 31.1097 Anisotropy = 9.5040 XX= 34.6532 YX= -3.4202 ZX= -2.2588 XY= -2.8801 YY= 29.1705 ZY= 0.6595 XZ= -4.1063 YZ= 1.1854 ZZ= 29.5054 Eigenvalues: 27.4517 28.4317 37.4457 9 H Isotropic = 31.0259 Anisotropy = 6.1608 XX= 29.9822 YX= 1.4956 ZX= -1.6866 XY= 0.9490 YY= 33.8408 ZY= -0.9804 XZ= -3.6499 YZ= -1.9990 ZZ= 29.2548 Eigenvalues: 26.9094 31.0352 35.1331 10 C Isotropic = 58.5288 Anisotropy = 160.0095 XX= -5.1925 YX= 1.3326 ZX= 0.0000 XY= 5.1084 YY= 15.5770 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 165.2018 Eigenvalues: -5.6805 16.0649 165.2018 11 C Isotropic = 43.1054 Anisotropy = 135.8792 XX= 26.0797 YX= -3.7328 ZX= 0.0000 XY= -2.3997 YY= -30.4552 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 133.6915 Eigenvalues: -30.6210 26.2455 133.6915 12 C Isotropic = 77.7645 Anisotropy = 134.7923 XX= 12.7718 YX= -29.3235 ZX= 0.0000 XY= -26.5174 YY= 52.8957 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 167.6261 Eigenvalues: -1.5469 67.2145 167.6261 13 C Isotropic = 64.2407 Anisotropy = 162.4578 XX= -10.5151 YX= 36.6042 ZX= 0.0000 XY= 37.9517 YY= 30.6912 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 172.5459 Eigenvalues: -32.5046 52.6808 172.5459 14 C Isotropic = 70.5506 Anisotropy = 156.3440 XX= 60.4042 YX= -1.1355 ZX= 0.0000 XY= -0.6942 YY= -23.5325 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 174.7799 Eigenvalues: -23.5424 60.4142 174.7799 15 C Isotropic = 65.8658 Anisotropy = 165.8125 XX= -10.5527 YX= -32.5240 ZX= 0.0000 XY= -41.4030 YY= 31.7426 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 176.4074 Eigenvalues: -31.9905 53.1804 176.4074 16 H Isotropic = 24.8281 Anisotropy = 9.0925 XX= 24.5115 YX= -4.5422 ZX= 0.0000 XY= -3.2775 YY= 28.4931 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.4797 Eigenvalues: 21.4797 22.1148 30.8898 17 H Isotropic = 25.2968 Anisotropy = 4.2932 XX= 28.0254 YX= -0.5849 ZX= 0.0000 XY= -0.5174 YY= 25.8836 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.9813 Eigenvalues: 21.9813 25.7501 28.1589 18 H Isotropic = 25.0334 Anisotropy = 3.9195 XX= 25.9286 YX= 0.7360 ZX= 0.0000 XY= 0.9265 YY= 27.2442 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.9274 Eigenvalues: 21.9274 25.5264 27.6464 19 H Isotropic = 25.6645 Anisotropy = 5.8241 XX= 26.9694 YX= -1.7290 ZX= 0.0000 XY= -2.0287 YY= 28.1778 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.8462 Eigenvalues: 21.8462 25.6000 29.5472 20 N Isotropic = 171.9556 Anisotropy = 69.9736 XX= 140.0447 YX= 0.3759 ZX= 0.0000 XY= -3.7393 YY= 218.5687 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 157.2535 Eigenvalues: 140.0087 157.2535 218.6047 21 H Isotropic = 26.9654 Anisotropy = 8.1953 XX= 31.7469 YX= 0.4998 ZX= 0.0000 XY= -2.6868 YY= 30.6759 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 18.4735 Eigenvalues: 18.4735 29.9938 32.4290 22 H Isotropic = 27.6087 Anisotropy = 10.9934 XX= 31.5086 YX= 2.7272 ZX= 0.0000 XY= 5.5033 YY= 29.9990 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.3186 Eigenvalues: 21.3186 26.5699 34.9377 23 H Isotropic = 29.8113 Anisotropy = 9.2842 XX= 32.0671 YX= 2.7074 ZX= 0.0000 XY= 4.2829 YY= 32.8953 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 24.4716 Eigenvalues: 24.4716 28.9616 36.0008 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 -- -14.33864 -10.23283 -10.19232 -10.18691 -10.18653 Alpha occ. eigenvalues -- -10.18562 -10.18417 -10.17923 -10.17023 -10.17022 Alpha occ. eigenvalues -- -0.86653 -0.81434 -0.79105 -0.71802 -0.70664 Alpha occ. eigenvalues -- -0.68046 -0.61483 -0.58307 -0.55245 -0.50257 Alpha occ. eigenvalues -- -0.49018 -0.45567 -0.44405 -0.42621 -0.41544 Alpha occ. eigenvalues -- -0.41201 -0.40830 -0.38689 -0.36780 -0.35484 Alpha occ. eigenvalues -- -0.35269 -0.33012 -0.32519 -0.31354 -0.28003 Alpha occ. eigenvalues -- -0.22955 -0.18950 Alpha virt. eigenvalues -- 0.00386 0.02053 0.05426 0.09386 0.10513 Alpha virt. eigenvalues -- 0.12888 0.13850 0.15558 0.15575 0.15993 Alpha virt. eigenvalues -- 0.16596 0.17902 0.19827 0.20632 0.20938 Alpha virt. eigenvalues -- 0.21829 0.22845 0.25414 0.25851 0.27400 Alpha virt. eigenvalues -- 0.31910 0.33353 0.34599 0.36500 0.48851 Alpha virt. eigenvalues -- 0.50036 0.52647 0.52833 0.53199 0.54751 Alpha virt. eigenvalues -- 0.55257 0.56741 0.56923 0.59566 0.60720 Alpha virt. eigenvalues -- 0.61609 0.61851 0.62502 0.63861 0.65120 Alpha virt. eigenvalues -- 0.66510 0.68262 0.71289 0.71666 0.74078 Alpha virt. eigenvalues -- 0.78482 0.80302 0.80938 0.82348 0.84011 Alpha virt. eigenvalues -- 0.85176 0.85422 0.86720 0.87997 0.89423 Alpha virt. eigenvalues -- 0.90837 0.92189 0.92879 0.92910 0.94348 Alpha virt. eigenvalues -- 0.96941 0.99116 0.99762 0.99770 1.02975 Alpha virt. eigenvalues -- 1.05271 1.08785 1.10164 1.13960 1.17147 Alpha virt. eigenvalues -- 1.21538 1.25013 1.29650 1.35235 1.35281 Alpha virt. eigenvalues -- 1.40416 1.43687 1.45207 1.47042 1.50575 Alpha virt. eigenvalues -- 1.51590 1.51900 1.58398 1.64884 1.66523 Alpha virt. eigenvalues -- 1.69469 1.73223 1.76157 1.79063 1.80093 Alpha virt. eigenvalues -- 1.85047 1.85742 1.89452 1.92153 1.93196 Alpha virt. eigenvalues -- 1.93298 1.97937 2.01073 2.03677 2.06340 Alpha virt. eigenvalues -- 2.07992 2.10987 2.12245 2.18333 2.18898 Alpha virt. eigenvalues -- 2.20995 2.22073 2.26049 2.27787 2.28799 Alpha virt. eigenvalues -- 2.29662 2.32636 2.34224 2.34703 2.42401 Alpha virt. eigenvalues -- 2.49439 2.51402 2.55097 2.61046 2.62166 Alpha virt. eigenvalues -- 2.66845 2.71458 2.72586 2.75116 2.76653 Alpha virt. eigenvalues -- 2.80323 2.95438 3.08984 3.34446 3.78099 Alpha virt. eigenvalues -- 4.07734 4.13190 4.16480 4.21950 4.29253 Alpha virt. eigenvalues -- 4.34347 4.40964 4.57378 4.71891 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.014226 0.369543 -0.031276 -0.033404 -0.032966 0.369543 2 C 0.369543 5.107499 0.371719 0.376075 0.362839 -0.058206 3 H -0.031276 0.371719 0.561739 -0.027849 -0.028624 0.005611 4 H -0.033404 0.376075 -0.027849 0.566496 -0.029483 -0.005656 5 H -0.032966 0.362839 -0.028624 -0.029483 0.589665 -0.003314 6 C 0.369543 -0.058206 0.005611 -0.005656 -0.003314 5.107499 7 H -0.031276 0.005611 -0.000213 -0.000008 -0.000064 0.371719 8 H -0.032966 -0.003314 -0.000064 -0.000280 0.003507 0.362839 9 H -0.033404 -0.005656 -0.000008 0.004502 -0.000280 0.376075 10 C 0.352245 -0.044597 -0.001462 -0.009569 0.005380 -0.044597 11 C -0.039465 0.000116 0.000801 -0.000038 -0.000028 0.000116 12 C 0.007202 -0.000199 -0.000031 0.000004 0.000003 -0.000199 13 C 0.000055 0.000010 -0.000010 -0.000004 0.000000 0.000010 14 C 0.005315 0.000180 -0.000032 -0.000016 0.000000 0.000180 15 C -0.065012 -0.006742 0.000178 0.004518 0.000151 -0.006742 16 H -0.006592 -0.000029 0.000076 0.003177 -0.000130 -0.000029 17 H -0.000148 0.000000 0.000000 0.000007 0.000000 0.000000 18 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.000145 0.000002 0.000001 0.000000 0.000000 0.000002 20 N -0.018164 0.000248 0.000230 -0.000010 -0.000025 0.000248 21 H 0.002167 -0.000327 -0.000022 0.000008 0.000036 -0.000327 22 H 0.000425 -0.000012 -0.000003 0.000001 0.000000 -0.000012 23 H 0.358796 -0.045033 -0.003311 0.005801 -0.003713 -0.045033 7 8 9 10 11 12 1 C -0.031276 -0.032966 -0.033404 0.352245 -0.039465 0.007202 2 C 0.005611 -0.003314 -0.005656 -0.044597 0.000116 -0.000199 3 H -0.000213 -0.000064 -0.000008 -0.001462 0.000801 -0.000031 4 H -0.000008 -0.000280 0.004502 -0.009569 -0.000038 0.000004 5 H -0.000064 0.003507 -0.000280 0.005380 -0.000028 0.000003 6 C 0.371719 0.362839 0.376075 -0.044597 0.000116 -0.000199 7 H 0.561739 -0.028624 -0.027849 -0.001462 0.000801 -0.000031 8 H -0.028624 0.589665 -0.029483 0.005380 -0.000028 0.000003 9 H -0.027849 -0.029483 0.566496 -0.009569 -0.000038 0.000004 10 C -0.001462 0.005380 -0.009569 4.802331 0.533332 -0.036586 11 C 0.000801 -0.000028 -0.000038 0.533332 4.593923 0.498459 12 C -0.000031 0.000003 0.000004 -0.036586 0.498459 5.019377 13 C -0.000010 0.000000 -0.000004 -0.033764 -0.016814 0.528807 14 C -0.000032 0.000000 -0.000016 -0.022976 -0.036227 -0.031525 15 C 0.000178 0.000151 0.004518 0.514308 -0.022374 -0.047273 16 H 0.000076 -0.000130 0.003177 -0.045100 0.003991 0.000468 17 H 0.000000 0.000000 0.000007 0.003122 0.000859 0.004052 18 H 0.000000 0.000000 0.000000 0.000735 0.003109 -0.039180 19 H 0.000001 0.000000 0.000000 0.004600 -0.037545 0.346064 20 N 0.000230 -0.000025 -0.000010 -0.049631 0.272135 -0.062228 21 H -0.000022 0.000036 0.000008 -0.005116 -0.016485 0.003111 22 H -0.000003 0.000000 0.000001 0.002494 -0.019300 -0.002241 23 H -0.003311 -0.003713 0.005801 -0.039532 -0.012205 0.000036 13 14 15 16 17 18 1 C 0.000055 0.005315 -0.065012 -0.006592 -0.000148 0.000006 2 C 0.000010 0.000180 -0.006742 -0.000029 0.000000 0.000000 3 H -0.000010 -0.000032 0.000178 0.000076 0.000000 0.000000 4 H -0.000004 -0.000016 0.004518 0.003177 0.000007 0.000000 5 H 0.000000 0.000000 0.000151 -0.000130 0.000000 0.000000 6 C 0.000010 0.000180 -0.006742 -0.000029 0.000000 0.000000 7 H -0.000010 -0.000032 0.000178 0.000076 0.000000 0.000000 8 H 0.000000 0.000000 0.000151 -0.000130 0.000000 0.000000 9 H -0.000004 -0.000016 0.004518 0.003177 0.000007 0.000000 10 C -0.033764 -0.022976 0.514308 -0.045100 0.003122 0.000735 11 C -0.016814 -0.036227 -0.022374 0.003991 0.000859 0.003109 12 C 0.528807 -0.031525 -0.047273 0.000468 0.004052 -0.039180 13 C 4.865983 0.536535 -0.027822 0.004005 -0.040855 0.356744 14 C 0.536535 4.900114 0.513069 -0.039220 0.355905 -0.040031 15 C -0.027822 0.513069 5.003350 0.353511 -0.039275 0.004090 16 H 0.004005 -0.039220 0.353511 0.598772 -0.004250 -0.000167 17 H -0.040855 0.355905 -0.039275 -0.004250 0.604247 -0.004578 18 H 0.356744 -0.040031 0.004090 -0.000167 -0.004578 0.596889 19 H -0.041088 0.004129 0.000524 0.000014 -0.000160 -0.004911 20 N 0.003878 0.000056 0.005075 -0.000063 0.000003 -0.000071 21 H -0.000091 0.000001 -0.000161 -0.000004 0.000000 0.000002 22 H -0.000088 0.000001 -0.000068 0.000002 0.000000 -0.000002 23 H 0.000004 -0.000171 0.005792 0.000043 0.000002 0.000000 19 20 21 22 23 1 C -0.000145 -0.018164 0.002167 0.000425 0.358796 2 C 0.000002 0.000248 -0.000327 -0.000012 -0.045033 3 H 0.000001 0.000230 -0.000022 -0.000003 -0.003311 4 H 0.000000 -0.000010 0.000008 0.000001 0.005801 5 H 0.000000 -0.000025 0.000036 0.000000 -0.003713 6 C 0.000002 0.000248 -0.000327 -0.000012 -0.045033 7 H 0.000001 0.000230 -0.000022 -0.000003 -0.003311 8 H 0.000000 -0.000025 0.000036 0.000000 -0.003713 9 H 0.000000 -0.000010 0.000008 0.000001 0.005801 10 C 0.004600 -0.049631 -0.005116 0.002494 -0.039532 11 C -0.037545 0.272135 -0.016485 -0.019300 -0.012205 12 C 0.346064 -0.062228 0.003111 -0.002241 0.000036 13 C -0.041088 0.003878 -0.000091 -0.000088 0.000004 14 C 0.004129 0.000056 0.000001 0.000001 -0.000171 15 C 0.000524 0.005075 -0.000161 -0.000068 0.005792 16 H 0.000014 -0.000063 -0.000004 0.000002 0.000043 17 H -0.000160 0.000003 0.000000 0.000000 0.000002 18 H -0.004911 -0.000071 0.000002 -0.000002 0.000000 19 H 0.611861 -0.006701 -0.000013 0.004602 -0.000006 20 N -0.006701 7.102265 0.301410 0.310165 -0.000592 21 H -0.000013 0.301410 0.394180 -0.023325 0.012503 22 H 0.004602 0.310165 -0.023325 0.404140 0.000108 23 H -0.000006 -0.000592 0.012503 0.000108 0.667139 Mulliken charges: 1 1 C -0.154701 2 C -0.429728 3 H 0.152550 4 H 0.145727 5 H 0.137046 6 C -0.429728 7 H 0.152550 8 H 0.137046 9 H 0.145727 10 C 0.120033 11 C 0.292906 12 C -0.188097 13 C -0.135477 14 C -0.145238 15 C -0.193943 16 H 0.128403 17 H 0.121062 18 H 0.127368 19 H 0.118770 20 N -0.858421 21 H 0.332430 22 H 0.323117 23 H 0.100597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054103 2 C 0.005596 6 C 0.005596 10 C 0.120033 11 C 0.292906 12 C -0.069327 13 C -0.008110 14 C -0.024176 15 C -0.065540 20 N -0.202874 Electronic spatial extent (au): = 1565.8014 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1940 Y= 1.3380 Z= 0.0000 Tot= 1.3520 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0234 YY= -53.4004 ZZ= -66.0354 XY= 1.5356 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4630 YY= 5.0860 ZZ= -7.5490 XY= 1.5356 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.6105 YYY= 18.0734 ZZZ= 0.0000 XYY= 7.0979 XXY= 7.4442 XXZ= 0.0000 XZZ= -3.6083 YZZ= 2.9556 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1138.4740 YYYY= -606.8146 ZZZZ= -238.8248 XXXY= 106.4162 XXXZ= 0.0000 YYYX= 110.8323 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -276.6860 XXZZ= -258.4189 YYZZ= -171.7320 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 32.9821 N-N= 5.096180314773D+02 E-N=-1.957807003453D+03 KE= 4.007937486931D+02 Symmetry A' KE= 3.500133471860D+02 Symmetry A" KE= 5.078040150709D+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\\2-Isopropylaniline\\0,1\ C\C,1,1.537004981\H,2,1.09,1,109.3935534\H,2,1.09,1,109.5091761,3,119. 9756631,0\H,2,1.09,1,109.5109045,3,-119.9767187,0\C,1,1.537004981,2,11 0.2167417,3,179.2644257,0\H,6,1.09,1,109.3935534,2,-179.2644257,0\H,6, 1.09,1,109.5109045,2,-59.28770697,0\H,6,1.09,1,109.5091761,2,60.759911 28,0\C,1,1.539998434,2,109.5820489,3,-60.06593502,0\C,10,1.424499339,1 ,120.0001399,2,119.4729484,0\C,11,1.424498551,10,120.0001399,1,179.999 9991,0\C,12,1.424495933,11,119.9999026,10,0.,0\C,13,1.424499339,12,119 .9999575,11,0.,0\C,14,1.424498551,13,120.0001399,12,0.,0\H,15,1.089999 494,14,120.0001399,13,180.,0\H,14,1.089996888,13,119.9999575,12,-180., 0\H,13,1.089998891,12,119.9999026,11,180.,0\H,12,1.089999494,11,120.00 01399,10,180.,0\N,11,1.51999566,10,119.9999575,15,180.,0\H,20,1.069998 912,11,119.9999026,10,0.00000121,0\H,20,1.069999503,11,119.9999575,10, 180.,0\H,1,1.089939359,2,108.9851985,3,59.70529961,0\\Version=EM64L-G0 9RevD.01\State=1-A'\HF=-405.5148666\RMSD=6.911e-09\Dipole=0.125948,-0. 5100489,-0.0832614\Quadrupole=0.2197549,2.5716196,-2.7913745,-1.250824 7,-4.0558345,0.7989712\PG=CS [SG(C7H7N1),X(C2H6)]\\@ KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 1 minutes 42.1 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 27 13:14:48 2019.