Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33176/Gau-1456146.inp" -scrdir="/scratch/webmo-1704971/33176/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1456147. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 15-Mar-2023 ****************************************** -------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,74=-5/1,2,3,8; 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; -------------------- C7H9N p-toluidine Cs -------------------- 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 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 N 5 B9 4 A8 3 D7 0 H 10 B10 5 A9 4 D8 0 H 10 B11 5 A10 4 D9 0 H 4 B12 5 A11 6 D10 0 H 3 B13 4 A12 5 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.5086 B2 1.39567 B3 1.38866 B4 1.39802 B5 1.39802 B6 1.39567 B7 1.08519 B8 1.08515 B9 1.40217 B10 1.01006 B11 1.01006 B12 1.08515 B13 1.08519 B14 1.09203 B15 1.09203 B16 1.0951 A1 121.40312 A2 121.73057 A3 120.62704 A4 118.10109 A5 117.18244 A6 119.42762 A7 119.77936 A8 120.90566 A9 114.64942 A10 114.64942 A11 119.59153 A12 118.84174 A13 111.38115 A14 111.38115 A15 111.50426 D1 -178.502 D2 -0.00896 D3 -0.27662 D4 0.29017 D5 179.61635 D6 179.48314 D7 -176.90386 D8 -156.93561 D9 -26.53201 D10 179.19854 D11 179.89809 D12 -150.85034 D13 -30.40849 D14 89.37058 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 1.508601 3 6 0 1.191237 0.000000 2.235824 4 6 0 1.199384 -0.030876 3.624113 5 6 0 0.000693 -0.063064 4.342837 6 6 0 -1.198416 -0.057218 3.624113 7 6 0 -1.190949 -0.026170 2.235824 8 1 0 -2.138676 -0.020739 1.707224 9 1 0 -2.143152 -0.068517 4.157875 10 7 0 0.000322 -0.029354 5.744605 11 1 0 -0.828877 -0.413284 6.174999 12 1 0 0.837756 -0.394974 6.174999 13 1 0 2.144140 -0.021418 4.157875 14 1 0 2.138616 0.026250 1.707224 15 1 0 -0.888083 0.495309 -0.398121 16 1 0 0.876987 0.514700 -0.398121 17 1 0 0.011192 -1.018808 -0.401431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508601 0.000000 3 C 2.533368 1.395671 0.000000 4 C 3.817547 2.432049 1.388656 0.000000 5 C 4.343295 2.834938 2.420925 1.398020 0.000000 6 C 3.817547 2.432049 2.764247 2.397944 1.398020 7 C 2.533368 1.395671 2.382330 2.764247 2.420925 8 H 2.736600 2.147980 3.371672 3.849313 3.394871 9 H 4.678217 3.408291 3.849301 3.385094 2.151815 10 N 5.744680 4.236105 3.705493 2.436029 1.402173 11 H 6.244074 4.757427 4.446208 3.281326 2.041484 12 H 6.244074 4.757427 3.974677 2.601992 2.041484 13 H 4.678217 3.408291 2.145405 1.085152 2.151815 14 H 2.736600 2.147980 1.085188 2.135388 3.394871 15 H 1.092027 2.160928 3.392133 4.562099 4.855758 16 H 1.092027 2.160928 2.702098 4.071849 4.855758 17 H 1.095099 2.164790 3.063591 4.311938 4.839591 6 7 8 9 10 6 C 0.000000 7 C 1.388656 0.000000 8 H 2.135388 1.085188 0.000000 9 H 1.085152 2.145405 2.451121 0.000000 10 N 2.436029 3.705493 4.569008 2.667157 0.000000 11 H 2.601992 3.974677 4.672332 2.432072 1.010056 12 H 3.281326 4.446208 5.381470 3.614025 1.010056 13 H 3.385094 3.849301 4.934390 4.287550 2.667157 14 H 3.849313 3.371672 4.277550 4.934390 4.569008 15 H 4.071849 2.702098 2.502552 4.759222 6.228773 16 H 4.562099 3.392133 3.716638 5.497133 6.228773 17 H 4.311938 3.063591 3.172460 5.131425 6.225182 11 12 13 14 15 11 H 0.000000 12 H 1.666734 0.000000 13 H 3.614025 2.432072 0.000000 14 H 5.381470 4.672332 2.451121 0.000000 15 H 6.635884 6.853979 5.497133 3.716638 0.000000 16 H 6.853979 6.635884 4.759222 2.502552 1.765176 17 H 6.657463 6.657463 5.131425 3.172460 1.761038 16 17 16 H 0.000000 17 H 1.761038 0.000000 Stoichiometry C7H9N Framework group CS[SG(C3HN),X(C4H8)] Deg. of freedom 25 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 0.027366 2.905675 0.000000 2 6 0 -0.006273 1.397449 0.000000 3 6 0 -0.009406 0.670115 1.191165 4 6 0 -0.009406 -0.718519 1.198972 5 6 0 -0.006419 -1.437489 -0.000000 6 6 0 -0.009406 -0.718519 -1.198972 7 6 0 -0.009406 0.670115 -1.191165 8 1 0 -0.013457 1.198937 -2.138775 9 1 0 -0.020388 -1.252169 -2.143775 10 7 0 -0.071380 -2.838156 -0.000000 11 1 0 0.293728 -3.276801 -0.833367 12 1 0 0.293728 -3.276801 0.833367 13 1 0 -0.020388 -1.252169 2.143775 14 1 0 -0.013457 1.198937 2.138775 15 1 0 -0.468666 3.314958 -0.882588 16 1 0 -0.468666 3.314958 0.882588 17 1 0 1.054933 3.284287 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5043560 1.4524246 1.1587112 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 159 symmetry adapted basis functions of A' symmetry. There are 111 symmetry adapted basis functions of A" symmetry. 270 basis functions, 408 primitive gaussians, 286 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6790877252 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+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= 270 RedAO= T EigKep= 2.37D-06 NBF= 159 111 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 159 111 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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') 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") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (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. SCF Done: E(RB3LYP) = -327.022519191 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 270 NBasis= 270 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 270 NOA= 29 NOB= 29 NVA= 241 NVB= 241 **** Warning!!: The largest alpha MO coefficient is 0.12584047D+03 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= 17 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 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 2.33D-13 3.33D-08 XBig12= 2.67D+01 1.39D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.33D-13 3.33D-08 XBig12= 4.04D-02 6.52D-02. 3 vectors produced by pass 2 Test12= 2.33D-13 3.33D-08 XBig12= 1.01D-04 6.93D-03. 3 vectors produced by pass 3 Test12= 2.33D-13 3.33D-08 XBig12= 4.93D-07 3.62D-04. 3 vectors produced by pass 4 Test12= 2.33D-13 3.33D-08 XBig12= 1.33D-09 1.03D-05. 3 vectors produced by pass 5 Test12= 2.33D-13 3.33D-08 XBig12= 3.24D-12 4.97D-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 = 161.3100 Anisotropy = 40.0956 XX= 139.8524 YX= 4.9787 ZX= -0.0000 XY= -4.6803 YY= 188.0399 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 156.0377 Eigenvalues: 139.8520 156.0377 188.0404 2 C Isotropic = 50.3613 Anisotropy = 182.1324 XX= 171.7787 YX= 4.0471 ZX= 0.0000 XY= -2.1312 YY= -48.7879 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 28.0931 Eigenvalues: -48.7921 28.0931 171.7828 3 C Isotropic = 48.4443 Anisotropy = 163.9062 XX= 157.4882 YX= -8.1686 ZX= 2.5028 XY= -1.4680 YY= 18.4861 ZY= -42.4096 XZ= 0.8039 YZ= -48.7126 ZZ= -30.6415 Eigenvalues: -57.8437 45.4614 157.7151 4 C Isotropic = 65.3789 Anisotropy = 139.9790 XX= 158.6248 YX= -4.4703 ZX= 0.7650 XY= -1.4364 YY= 39.5715 ZY= 36.3036 XZ= 1.4812 YZ= 39.8650 ZZ= -2.0596 Eigenvalues: -24.6790 62.1175 158.6982 5 C Isotropic = 31.8882 Anisotropy = 172.3290 XX= 146.7372 YX= 3.6913 ZX= 0.0000 XY= 1.8398 YY= -59.9197 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 8.8470 Eigenvalues: -59.9567 8.8470 146.7742 6 C Isotropic = 65.3789 Anisotropy = 139.9790 XX= 158.6248 YX= -4.4703 ZX= -0.7650 XY= -1.4364 YY= 39.5715 ZY= -36.3036 XZ= -1.4812 YZ= -39.8650 ZZ= -2.0596 Eigenvalues: -24.6790 62.1175 158.6982 7 C Isotropic = 48.4443 Anisotropy = 163.9062 XX= 157.4882 YX= -8.1686 ZX= -2.5028 XY= -1.4680 YY= 18.4861 ZY= 42.4096 XZ= -0.8039 YZ= 48.7126 ZZ= -30.6415 Eigenvalues: -57.8437 45.4614 157.7151 8 H Isotropic = 24.7669 Anisotropy = 6.7220 XX= 21.7435 YX= -0.0137 ZX= 0.4872 XY= -0.0492 YY= 28.0068 ZY= 2.9648 XZ= 0.0696 YZ= 1.8619 ZZ= 24.5506 Eigenvalues: 21.6996 23.3530 29.2483 9 H Isotropic = 25.2398 Anisotropy = 6.2471 XX= 22.0461 YX= -0.1486 ZX= -0.0775 XY= -0.1208 YY= 28.3710 ZY= -2.5458 XZ= -0.0072 YZ= -1.5689 ZZ= 25.3022 Eigenvalues: 22.0404 24.2744 29.4045 10 N Isotropic = 187.7334 Anisotropy = 94.4422 XX= 156.3406 YX= 36.3958 ZX= -0.0000 XY= -10.0778 YY= 248.8597 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 158.0000 Eigenvalues: 154.5054 158.0000 250.6949 11 H Isotropic = 28.9413 Anisotropy = 10.3790 XX= 23.3677 YX= -3.3940 ZX= -2.0867 XY= -2.4891 YY= 31.4066 ZY= 5.6319 XZ= -2.0129 YZ= 0.6332 ZZ= 32.0496 Eigenvalues: 22.2939 28.6694 35.8606 12 H Isotropic = 28.9413 Anisotropy = 10.3790 XX= 23.3677 YX= -3.3940 ZX= 2.0867 XY= -2.4891 YY= 31.4066 ZY= -5.6319 XZ= 2.0129 YZ= -0.6332 ZZ= 32.0496 Eigenvalues: 22.2939 28.6694 35.8606 13 H Isotropic = 25.2398 Anisotropy = 6.2471 XX= 22.0461 YX= -0.1486 ZX= 0.0775 XY= -0.1208 YY= 28.3710 ZY= 2.5458 XZ= 0.0072 YZ= 1.5689 ZZ= 25.3022 Eigenvalues: 22.0404 24.2744 29.4045 14 H Isotropic = 24.7669 Anisotropy = 6.7220 XX= 21.7435 YX= -0.0137 ZX= -0.4872 XY= -0.0492 YY= 28.0068 ZY= -2.9648 XZ= -0.0696 YZ= -1.8619 ZZ= 24.5506 Eigenvalues: 21.6996 23.3530 29.2483 15 H Isotropic = 29.8290 Anisotropy = 7.3184 XX= 26.4628 YX= -2.0300 ZX= 2.5015 XY= -1.8651 YY= 31.7050 ZY= -3.1661 XZ= 2.2633 YZ= -0.9492 ZZ= 31.3190 Eigenvalues: 25.2954 29.4837 34.7079 16 H Isotropic = 29.8290 Anisotropy = 7.3184 XX= 26.4628 YX= -2.0300 ZX= -2.5015 XY= -1.8651 YY= 31.7050 ZY= 3.1661 XZ= -2.2633 YZ= 0.9492 ZZ= 31.3190 Eigenvalues: 25.2954 29.4837 34.7079 17 H Isotropic = 29.4656 Anisotropy = 8.4850 XX= 30.5502 YX= 4.9121 ZX= 0.0000 XY= 3.6589 YY= 31.1053 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 26.7411 Eigenvalues: 26.5333 26.7411 35.1222 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') 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") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (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 -- -14.31979 -10.20926 -10.16881 -10.16665 -10.16656 Alpha occ. eigenvalues -- -10.16467 -10.16467 -10.16164 -0.92096 -0.84347 Alpha occ. eigenvalues -- -0.75686 -0.74438 -0.67539 -0.61486 -0.58394 Alpha occ. eigenvalues -- -0.52089 -0.51349 -0.46227 -0.44243 -0.42746 Alpha occ. eigenvalues -- -0.41831 -0.41700 -0.38098 -0.37842 -0.35395 Alpha occ. eigenvalues -- -0.33788 -0.30593 -0.25219 -0.20583 Alpha virt. eigenvalues -- -0.01242 -0.00279 0.00419 0.01223 0.02016 Alpha virt. eigenvalues -- 0.03158 0.04457 0.05508 0.06195 0.06633 Alpha virt. eigenvalues -- 0.07325 0.07658 0.08686 0.09070 0.11165 Alpha virt. eigenvalues -- 0.11646 0.11752 0.12848 0.13984 0.14191 Alpha virt. eigenvalues -- 0.14535 0.16077 0.16195 0.16314 0.16624 Alpha virt. eigenvalues -- 0.17701 0.18311 0.19539 0.20100 0.20360 Alpha virt. eigenvalues -- 0.20505 0.21102 0.21462 0.21622 0.23237 Alpha virt. eigenvalues -- 0.23492 0.23613 0.24082 0.25190 0.25277 Alpha virt. eigenvalues -- 0.26738 0.27020 0.27323 0.29006 0.29624 Alpha virt. eigenvalues -- 0.31100 0.34026 0.34200 0.35045 0.37315 Alpha virt. eigenvalues -- 0.42322 0.45495 0.46186 0.48365 0.50699 Alpha virt. eigenvalues -- 0.51222 0.52407 0.53216 0.53483 0.53887 Alpha virt. eigenvalues -- 0.54603 0.55029 0.55310 0.57980 0.60033 Alpha virt. eigenvalues -- 0.60547 0.61210 0.62862 0.63136 0.63989 Alpha virt. eigenvalues -- 0.65417 0.65585 0.66608 0.67773 0.68664 Alpha virt. eigenvalues -- 0.68693 0.69794 0.71188 0.74085 0.74814 Alpha virt. eigenvalues -- 0.76037 0.76502 0.77927 0.78563 0.80571 Alpha virt. eigenvalues -- 0.80901 0.82377 0.82931 0.83675 0.85672 Alpha virt. eigenvalues -- 0.85957 0.86869 0.86963 0.88754 0.88992 Alpha virt. eigenvalues -- 0.93213 0.98981 1.00875 1.03468 1.04846 Alpha virt. eigenvalues -- 1.09169 1.11213 1.14245 1.14943 1.17869 Alpha virt. eigenvalues -- 1.19068 1.19756 1.25201 1.27071 1.27157 Alpha virt. eigenvalues -- 1.28461 1.30992 1.32826 1.33140 1.35523 Alpha virt. eigenvalues -- 1.37011 1.37497 1.39702 1.40310 1.44713 Alpha virt. eigenvalues -- 1.46756 1.49784 1.49878 1.52340 1.57502 Alpha virt. eigenvalues -- 1.60310 1.61535 1.65979 1.68683 1.70301 Alpha virt. eigenvalues -- 1.74665 1.75851 1.79072 1.80519 1.82339 Alpha virt. eigenvalues -- 1.84117 1.89722 1.92310 1.93826 1.95673 Alpha virt. eigenvalues -- 2.00931 2.04272 2.10117 2.14504 2.21594 Alpha virt. eigenvalues -- 2.24352 2.26329 2.28892 2.30009 2.36196 Alpha virt. eigenvalues -- 2.36791 2.38143 2.45683 2.52938 2.53008 Alpha virt. eigenvalues -- 2.55612 2.60044 2.63670 2.65923 2.68408 Alpha virt. eigenvalues -- 2.72192 2.74146 2.75555 2.75969 2.77586 Alpha virt. eigenvalues -- 2.79084 2.81636 2.83556 2.86949 2.89159 Alpha virt. eigenvalues -- 2.90293 2.94756 2.99641 3.06359 3.06730 Alpha virt. eigenvalues -- 3.11983 3.13242 3.13312 3.14962 3.15493 Alpha virt. eigenvalues -- 3.21965 3.26020 3.26761 3.32366 3.33887 Alpha virt. eigenvalues -- 3.35161 3.37044 3.39691 3.39983 3.41167 Alpha virt. eigenvalues -- 3.44473 3.45680 3.48437 3.52704 3.54395 Alpha virt. eigenvalues -- 3.56766 3.57332 3.60238 3.61276 3.62188 Alpha virt. eigenvalues -- 3.63982 3.65438 3.67025 3.70180 3.74808 Alpha virt. eigenvalues -- 3.78809 3.80839 3.81775 3.84286 3.85185 Alpha virt. eigenvalues -- 3.93905 3.95496 3.98343 3.99636 4.05834 Alpha virt. eigenvalues -- 4.07062 4.10032 4.17238 4.26300 4.30825 Alpha virt. eigenvalues -- 4.38542 4.54375 4.68022 4.81917 4.81998 Alpha virt. eigenvalues -- 4.86463 5.00018 5.02775 5.09723 5.10989 Alpha virt. eigenvalues -- 5.30330 5.37394 5.38154 23.64922 23.94771 Alpha virt. eigenvalues -- 24.03767 24.05552 24.12731 24.14291 24.22639 Alpha virt. eigenvalues -- 35.71463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.485095 -0.152577 -0.059362 0.070313 -0.093622 0.070313 2 C -0.152577 5.318216 0.125385 0.206433 -0.404239 0.206433 3 C -0.059362 0.125385 6.233176 -0.504414 0.447496 -0.666405 4 C 0.070313 0.206433 -0.504414 6.220338 -0.028635 0.407022 5 C -0.093622 -0.404239 0.447496 -0.028635 5.422511 -0.028635 6 C 0.070313 0.206433 -0.666405 0.407022 -0.028635 6.220338 7 C -0.059362 0.125385 0.572430 -0.666405 0.447496 -0.504414 8 H -0.001809 -0.082890 0.025593 -0.007923 0.034816 -0.036871 9 H 0.001926 0.039723 -0.008956 -0.004574 -0.124869 0.444671 10 N 0.010351 0.011948 0.007063 -0.078002 0.182022 -0.078002 11 H 0.000008 0.002551 -0.007316 0.049134 -0.013663 -0.046907 12 H 0.000008 0.002551 -0.002049 -0.046907 -0.013663 0.049134 13 H 0.001926 0.039723 -0.011850 0.444671 -0.124869 -0.004574 14 H -0.001809 -0.082890 0.396097 -0.036871 0.034816 -0.007923 15 H 0.451474 -0.099118 -0.012172 -0.001283 -0.002613 0.020158 16 H 0.451474 -0.099118 0.009244 0.020158 -0.002613 -0.001283 17 H 0.358520 0.027831 -0.011358 -0.007443 0.004444 -0.007443 7 8 9 10 11 12 1 C -0.059362 -0.001809 0.001926 0.010351 0.000008 0.000008 2 C 0.125385 -0.082890 0.039723 0.011948 0.002551 0.002551 3 C 0.572430 0.025593 -0.008956 0.007063 -0.007316 -0.002049 4 C -0.666405 -0.007923 -0.004574 -0.078002 0.049134 -0.046907 5 C 0.447496 0.034816 -0.124869 0.182022 -0.013663 -0.013663 6 C -0.504414 -0.036871 0.444671 -0.078002 -0.046907 0.049134 7 C 6.233176 0.396097 -0.011850 0.007063 -0.002049 -0.007316 8 H 0.396097 0.600632 -0.007038 -0.000968 -0.000033 0.000037 9 H -0.011850 -0.007038 0.604387 -0.008235 0.006952 -0.000143 10 N 0.007063 -0.000968 -0.008235 6.727251 0.363573 0.363573 11 H -0.002049 -0.000033 0.006952 0.363573 0.470027 -0.038490 12 H -0.007316 0.000037 -0.000143 0.363573 -0.038490 0.470027 13 H -0.008956 0.000106 -0.000415 -0.008235 -0.000143 0.006952 14 H 0.025593 -0.000488 0.000106 -0.000968 0.000037 -0.000033 15 H 0.009244 0.003775 -0.000059 0.000021 0.000000 0.000000 16 H -0.012172 -0.000115 0.000024 0.000021 0.000000 0.000000 17 H -0.011358 0.000764 0.000015 -0.000127 -0.000000 -0.000000 13 14 15 16 17 1 C 0.001926 -0.001809 0.451474 0.451474 0.358520 2 C 0.039723 -0.082890 -0.099118 -0.099118 0.027831 3 C -0.011850 0.396097 -0.012172 0.009244 -0.011358 4 C 0.444671 -0.036871 -0.001283 0.020158 -0.007443 5 C -0.124869 0.034816 -0.002613 -0.002613 0.004444 6 C -0.004574 -0.007923 0.020158 -0.001283 -0.007443 7 C -0.008956 0.025593 0.009244 -0.012172 -0.011358 8 H 0.000106 -0.000488 0.003775 -0.000115 0.000764 9 H -0.000415 0.000106 -0.000059 0.000024 0.000015 10 N -0.008235 -0.000968 0.000021 0.000021 -0.000127 11 H -0.000143 0.000037 0.000000 0.000000 -0.000000 12 H 0.006952 -0.000033 0.000000 0.000000 -0.000000 13 H 0.604387 -0.007038 0.000024 -0.000059 0.000015 14 H -0.007038 0.600632 -0.000115 0.003775 0.000764 15 H 0.000024 -0.000115 0.574195 -0.025907 -0.034993 16 H -0.000059 0.003775 -0.025907 0.574195 -0.034993 17 H 0.000015 0.000764 -0.034993 -0.034993 0.582872 Mulliken charges: 1 1 C -0.532869 2 C 0.814652 3 C -0.532601 4 C -0.035612 5 C 0.263821 6 C -0.035612 7 C -0.532601 8 H 0.076316 9 H 0.068336 10 N -0.498347 11 H 0.216319 12 H 0.216319 13 H 0.068336 14 H 0.076316 15 H 0.117368 16 H 0.117368 17 H 0.132492 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.165641 2 C 0.814652 3 C -0.456285 4 C 0.032724 5 C 0.263821 6 C 0.032724 7 C -0.456285 10 N -0.065709 Electronic spatial extent (au): = 1032.7958 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0276 Y= -0.8441 Z= 0.0000 Tot= 1.3298 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.3250 YY= -41.4096 ZZ= -44.0134 XY= -3.7910 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0756 YY= 4.8397 ZZ= 2.2359 XY= -3.7910 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4165 YYY= -25.0247 ZZZ= -0.0000 XYY= 13.4537 XXY= 1.5799 XXZ= -0.0000 XZZ= -0.0349 YZZ= -7.4723 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -71.5974 YYYY= -956.1742 ZZZZ= -303.4341 XXXY= -2.0626 XXXZ= -0.0000 YYYX= -49.6787 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -194.3457 XXZZ= -73.0296 YYZZ= -196.8052 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -5.0569 N-N= 3.426790877252D+02 E-N=-1.444687310943D+03 KE= 3.255785864394D+02 Symmetry A' KE= 2.402557462288D+02 Symmetry A" KE= 8.532284021062D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C7H9N1\BESSELMAN\15-Mar-2 023\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C7H9N p-toluidine Cs\\0,1\C\C,1,1.50860109\C,2,1.395671387,1,121.4031159\C,3,1.38865594 6,2,121.7305704,1,-178.5019954,0\C,4,1.398020257,3,120.6270404,2,-0.00 895703,0\C,5,1.398020257,4,118.1010931,3,-0.27662182,0\C,2,1.395671387 ,3,117.1824429,4,0.29016842,0\H,7,1.085188385,2,119.4276209,3,179.6163 469,0\H,6,1.085152356,7,119.7793613,2,179.4831361,0\N,5,1.402172592,4, 120.9056621,3,-176.9038631,0\H,10,1.010056357,5,114.6494159,4,-156.935 6097,0\H,10,1.010056357,5,114.6494159,4,-26.53201236,0\H,4,1.085152356 ,5,119.5915259,6,179.198539,0\H,3,1.085188385,4,118.8417442,5,179.8980 896,0\H,1,1.092026509,2,111.3811527,3,-150.8503448,0\H,1,1.092026509,2 ,111.3811527,3,-30.40849168,0\H,1,1.095098619,2,111.5042575,3,89.37058 175,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-327.0225192\RMSD=9.690e -09\Dipole=0.0045215,-0.4115733,0.3229918\Quadrupole=1.6615301,-5.1296 795,3.4681494,0.0746163,0.0331002,-3.0129845\PG=CS [SG(C3H1N1),X(C4H8) ]\\@ The archive entry for this job was punched. OLD AGE AND TREACHERY WILL ALWAYS PREVAIL OVER YOUTH AND SKILL. Job cpu time: 0 days 0 hours 4 minutes 26.8 seconds. Elapsed time: 0 days 0 hours 4 minutes 27.6 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 15 15:06:59 2023.