Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/384996/Gau-81709.inp" -scrdir="/scratch/webmo-1704971/384996/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 81710. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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 12-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB -------------------------- #N B3LYP/6-311+G(2d,p) NMR -------------------------- 1/38=1,172=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; --------------------- C8H9ON acetanilide Cs --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 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 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 7 A11 8 D10 0 H 5 B13 6 A12 7 D11 0 H 3 B14 4 A13 5 D12 0 O 2 B15 1 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.51863 B2 1.37525 B3 1.41104 B4 1.39992 B5 1.38658 B6 1.39165 B7 1.38993 B8 1.39796 B9 1.07805 B10 1.08369 B11 1.08297 B12 1.08349 B13 1.08559 B14 1.00773 B15 1.2171 B16 1.0908 B17 1.09113 B18 1.0908 A1 114.66241 A2 129.42878 A3 117.11922 A4 120.58895 A5 120.21084 A6 119.14474 A7 119.37836 A8 119.5821 A9 118.77135 A10 120.36655 A11 120.31377 A12 119.74946 A13 114.7313 A14 121.33722 A15 108.48317 A16 114.17566 A17 108.48317 D1 180. D2 180. D3 180. D4 0. D5 0. D6 0. D7 180. D8 180. D9 180. D10 180. D11 180. D12 0. D13 180. D14 -121.71645 D15 0. D16 121.71645 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 1.518635 3 7 0 1.249805 0.000000 2.092488 4 6 0 1.609449 0.000000 3.456926 5 6 0 2.976962 0.000000 3.756414 6 6 0 3.410871 0.000000 5.073357 7 6 0 2.487772 0.000000 6.114785 8 6 0 1.130308 0.000000 5.816121 9 6 0 0.678917 0.000000 4.500187 10 1 0 -0.374992 0.000000 4.273304 11 1 0 0.401033 0.000000 6.617705 12 1 0 2.823873 0.000000 7.144279 13 1 0 4.473579 0.000000 5.284536 14 1 0 3.703563 0.000000 2.949850 15 1 0 2.027422 0.000000 1.451522 16 8 0 -1.039548 0.000000 2.151615 17 1 0 -0.543871 0.880037 -0.345812 18 1 0 0.995436 0.000000 -0.446859 19 1 0 -0.543871 -0.880037 -0.345812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518635 0.000000 3 N 2.437317 1.375252 0.000000 4 C 3.813222 2.519384 1.411041 0.000000 5 C 4.793010 3.724239 2.398275 1.399923 0.000000 6 C 6.113345 4.926468 3.681819 2.420324 1.386584 7 C 6.601485 5.226242 4.208496 2.799226 2.408573 8 C 5.924935 4.443645 3.725550 2.407359 2.766320 9 C 4.551111 3.057872 2.474455 1.397956 2.415410 10 H 4.289725 2.780075 2.719545 2.145805 3.391574 11 H 6.629845 5.114816 4.604129 3.383902 3.849987 12 H 7.682120 6.294611 5.291340 3.882189 3.391322 13 H 6.923816 5.847642 4.536727 3.397558 2.138930 14 H 4.734764 3.970486 2.599231 2.154633 1.085585 15 H 2.493463 2.028532 1.007732 2.048498 2.492820 16 O 2.389583 1.217096 2.290116 2.953137 4.325243 17 H 1.090801 2.132234 3.152308 4.457810 5.477133 18 H 1.091135 2.203192 2.552055 3.951778 4.646928 19 H 1.090801 2.132234 3.152308 4.457810 5.477133 6 7 8 9 10 6 C 0.000000 7 C 1.391648 0.000000 8 C 2.398471 1.389931 0.000000 9 C 2.791432 2.424641 1.391199 0.000000 10 H 3.869476 3.403891 2.155508 1.078055 0.000000 11 H 3.382918 2.146487 1.083688 2.135674 2.469501 12 H 2.152506 1.082968 2.152246 3.404710 4.298283 13 H 1.083487 2.152380 3.385268 3.874875 4.952901 14 H 2.143584 3.390423 3.851903 3.398828 4.287907 15 H 3.877063 4.685930 4.455843 3.333590 3.705947 16 O 5.323795 5.305535 4.258741 2.910140 2.223330 17 H 6.766228 7.190594 6.445678 5.074779 4.705233 18 H 6.025538 6.729208 6.264432 4.957161 4.915079 19 H 6.766228 7.190594 6.445678 5.074779 4.705233 11 12 13 14 15 11 H 0.000000 12 H 2.479401 0.000000 13 H 4.285203 2.485995 0.000000 14 H 4.935572 4.285684 2.458391 0.000000 15 H 5.416141 5.748200 4.547051 2.248207 0.000000 16 O 4.692679 6.312900 6.341116 4.809811 3.145859 17 H 7.082223 8.259396 7.592766 5.447619 3.258286 18 H 7.089526 7.808236 6.704205 4.344143 2.160751 19 H 7.082223 8.259396 7.592766 5.447619 3.258286 16 17 18 19 16 O 0.000000 17 H 2.693938 0.000000 18 H 3.300488 1.775990 0.000000 19 H 2.693938 1.760074 1.775990 0.000000 Stoichiometry C8H9NO Framework group CS[SG(C8H7NO),X(H2)] Deg. of freedom 34 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 -2.814456 -2.154666 0.000000 2 6 0 -1.365842 -1.698847 0.000000 3 7 0 -1.193579 -0.334426 0.000000 4 6 0 -0.000000 0.418173 0.000000 5 6 0 -0.124782 1.812524 0.000000 6 6 0 1.001201 2.621708 0.000000 7 6 0 2.271680 2.053758 0.000000 8 6 0 2.394231 0.669239 0.000000 9 6 0 1.274458 -0.156317 0.000000 10 1 0 1.374368 -1.229732 0.000000 11 1 0 3.377748 0.214186 0.000000 12 1 0 3.152824 2.683364 0.000000 13 1 0 0.883671 3.698802 0.000000 14 1 0 -1.112247 2.263532 0.000000 15 1 0 -2.038393 0.214950 0.000000 16 8 0 -0.450027 -2.500473 0.000000 17 1 0 -2.981080 -2.777256 0.880037 18 1 0 -3.539491 -1.339253 0.000000 19 1 0 -2.981080 -2.777256 -0.880037 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7379646 0.7794052 0.6475102 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A' symmetry. There are 93 symmetry adapted cartesian basis functions of A" symmetry. There are 231 symmetry adapted basis functions of A' symmetry. There are 93 symmetry adapted basis functions of A" symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.2249989670 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 324 RedAO= T EigKep= 1.76D-06 NBF= 231 93 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 231 93 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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') (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') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (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) = -440.401941589 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 324 NOA= 36 NOB= 36 NVA= 288 NVB= 288 **** Warning!!: The largest alpha MO coefficient is 0.18532928D+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= 19 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= 3.46D-13 3.33D-08 XBig12= 6.70D+01 1.86D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.46D-13 3.33D-08 XBig12= 2.40D-01 2.41D-01. 3 vectors produced by pass 2 Test12= 3.46D-13 3.33D-08 XBig12= 8.85D-04 1.30D-02. 3 vectors produced by pass 3 Test12= 3.46D-13 3.33D-08 XBig12= 2.09D-06 3.44D-04. 3 vectors produced by pass 4 Test12= 3.46D-13 3.33D-08 XBig12= 5.41D-09 2.10D-05. 3 vectors produced by pass 5 Test12= 3.46D-13 3.33D-08 XBig12= 1.84D-11 1.43D-06. 2 vectors produced by pass 6 Test12= 3.46D-13 3.33D-08 XBig12= 4.44D-14 4.73D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 20 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 158.0226 Anisotropy = 47.3294 XX= 186.9556 YX= 7.5135 ZX= -0.0000 XY= 11.9568 YY= 153.4007 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 133.7115 Eigenvalues: 133.7115 150.7808 189.5755 2 C Isotropic = 12.3036 Anisotropy = 104.5589 XX= -9.3563 YX= -47.5502 ZX= 0.0000 XY= -65.2280 YY= -35.7424 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 82.0095 Eigenvalues: -80.4613 35.3625 82.0095 3 N Isotropic = 98.0595 Anisotropy = 130.6692 XX= 33.5630 YX= 63.4704 ZX= 0.0000 XY= 108.4164 YY= 136.4532 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 124.1624 Eigenvalues: -15.1561 124.1624 185.1723 4 C Isotropic = 36.9223 Anisotropy = 155.7614 XX= -28.8292 YX= -45.0337 ZX= -0.0000 XY= -45.0248 YY= -1.1671 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 140.7633 Eigenvalues: -62.1037 32.1074 140.7633 5 C Isotropic = 63.5319 Anisotropy = 139.8368 XX= -10.2232 YX= 33.7477 ZX= -0.0000 XY= 35.7991 YY= 44.0625 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 156.7565 Eigenvalues: -27.1930 61.0323 156.7565 6 C Isotropic = 50.5979 Anisotropy = 182.6369 XX= 39.7704 YX= 10.8475 ZX= 0.0000 XY= 9.9210 YY= -60.3325 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 172.3559 Eigenvalues: -61.3984 40.8363 172.3559 7 C Isotropic = 55.6223 Anisotropy = 177.6941 XX= -19.9550 YX= -46.1620 ZX= -0.0000 XY= -46.9517 YY= 12.7369 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 174.0851 Eigenvalues: -52.9520 45.7339 174.0851 8 C Isotropic = 48.2533 Anisotropy = 187.6259 XX= -47.9978 YX= 37.8392 ZX= -0.0000 XY= 37.3355 YY= 19.4204 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 173.3372 Eigenvalues: -64.7774 36.2000 173.3372 9 C Isotropic = 60.0401 Anisotropy = 176.3371 XX= 31.9096 YX= 8.5113 ZX= -0.0000 XY= 8.5131 YY= -29.3875 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 177.5982 Eigenvalues: -30.5476 33.0697 177.5982 10 H Isotropic = 22.6898 Anisotropy = 10.0736 XX= 28.3924 YX= 2.1226 ZX= 0.0000 XY= 2.9303 YY= 23.1056 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 16.5714 Eigenvalues: 16.5714 22.0925 29.4056 11 H Isotropic = 24.3357 Anisotropy = 5.3981 XX= 24.7538 YX= 1.6251 ZX= 0.0000 XY= 1.7252 YY= 27.0521 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 21.2011 Eigenvalues: 21.2011 23.8715 27.9344 12 H Isotropic = 24.6699 Anisotropy = 4.6518 XX= 25.6778 YX= -1.5686 ZX= 0.0000 XY= -1.4744 YY= 26.6652 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.6666 Eigenvalues: 21.6666 24.5719 27.7711 13 H Isotropic = 24.5049 Anisotropy = 5.1186 XX= 27.7609 YX= 0.6423 ZX= -0.0000 XY= 0.8488 YY= 24.3627 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 21.3910 Eigenvalues: 21.3910 24.2063 27.9172 14 H Isotropic = 25.2019 Anisotropy = 6.8799 XX= 25.1391 YX= 2.6703 ZX= -0.0000 XY= 1.7472 YY= 28.7392 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 21.7273 Eigenvalues: 21.7273 24.0898 29.7885 15 H Isotropic = 25.2601 Anisotropy = 8.4048 XX= 27.2043 YX= 1.0485 ZX= -0.0000 XY= 3.4774 YY= 29.4637 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 19.1122 Eigenvalues: 19.1122 25.8047 30.8633 16 O Isotropic = -103.2723 Anisotropy = 662.2117 XX= -273.1188 YX= 88.1915 ZX= 0.0000 XY= 117.2288 YY= -374.9003 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 338.2021 Eigenvalues: -438.6361 -209.3830 338.2021 17 H Isotropic = 29.7223 Anisotropy = 6.3061 XX= 29.4874 YX= 2.3545 ZX= -2.1881 XY= 0.5659 YY= 29.7990 ZY= -2.8017 XZ= -1.5214 YZ= -2.8856 ZZ= 29.8805 Eigenvalues: 26.9522 28.2884 33.9264 18 H Isotropic = 30.4389 Anisotropy = 5.9868 XX= 33.8370 YX= -2.9597 ZX= -0.0000 XY= 0.2994 YY= 31.4469 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 26.0329 Eigenvalues: 26.0329 30.8538 34.4301 19 H Isotropic = 29.7223 Anisotropy = 6.3061 XX= 29.4874 YX= 2.3545 ZX= 2.1881 XY= 0.5659 YY= 29.7990 ZY= 2.8017 XZ= 1.5214 YZ= 2.8856 ZZ= 29.8805 Eigenvalues: 26.9522 28.2884 33.9264 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') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (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 -- -19.09804 -14.36437 -10.28680 -10.22818 -10.18515 Alpha occ. eigenvalues -- -10.18294 -10.18112 -10.17733 -10.17380 -10.17157 Alpha occ. eigenvalues -- -1.05264 -0.95473 -0.85917 -0.77371 -0.75682 Alpha occ. eigenvalues -- -0.73200 -0.64328 -0.62420 -0.57850 -0.54864 Alpha occ. eigenvalues -- -0.50184 -0.49315 -0.46532 -0.45279 -0.44751 Alpha occ. eigenvalues -- -0.43024 -0.41893 -0.41407 -0.40813 -0.37149 Alpha occ. eigenvalues -- -0.36791 -0.35536 -0.31795 -0.26644 -0.26297 Alpha occ. eigenvalues -- -0.23326 Alpha virt. eigenvalues -- -0.02806 -0.01991 -0.01399 0.00805 0.01961 Alpha virt. eigenvalues -- 0.02463 0.03172 0.04143 0.04473 0.04545 Alpha virt. eigenvalues -- 0.06021 0.06237 0.06361 0.07944 0.08620 Alpha virt. eigenvalues -- 0.09044 0.09299 0.09833 0.11739 0.11770 Alpha virt. eigenvalues -- 0.13275 0.13338 0.13626 0.14429 0.14907 Alpha virt. eigenvalues -- 0.15419 0.15444 0.16209 0.16233 0.17285 Alpha virt. eigenvalues -- 0.18419 0.19456 0.19856 0.20005 0.20187 Alpha virt. eigenvalues -- 0.20377 0.20970 0.22256 0.22783 0.22872 Alpha virt. eigenvalues -- 0.23163 0.24093 0.25135 0.25817 0.26372 Alpha virt. eigenvalues -- 0.26871 0.26965 0.27817 0.28619 0.29975 Alpha virt. eigenvalues -- 0.30078 0.31481 0.31855 0.32549 0.33885 Alpha virt. eigenvalues -- 0.34727 0.35757 0.37061 0.40658 0.40915 Alpha virt. eigenvalues -- 0.43499 0.46115 0.47438 0.47525 0.48229 Alpha virt. eigenvalues -- 0.49189 0.51285 0.51679 0.52478 0.52753 Alpha virt. eigenvalues -- 0.53304 0.53503 0.54010 0.55061 0.55638 Alpha virt. eigenvalues -- 0.57464 0.58823 0.60393 0.60772 0.61448 Alpha virt. eigenvalues -- 0.61650 0.63955 0.64089 0.64894 0.66000 Alpha virt. eigenvalues -- 0.66581 0.67383 0.68293 0.69453 0.70082 Alpha virt. eigenvalues -- 0.71282 0.72373 0.74049 0.75890 0.76568 Alpha virt. eigenvalues -- 0.76681 0.78107 0.78577 0.79671 0.79911 Alpha virt. eigenvalues -- 0.80640 0.82259 0.82371 0.83421 0.84834 Alpha virt. eigenvalues -- 0.85406 0.85797 0.86740 0.89707 0.90629 Alpha virt. eigenvalues -- 0.92982 0.96339 0.97849 1.00563 1.03379 Alpha virt. eigenvalues -- 1.06446 1.08599 1.08882 1.12687 1.12725 Alpha virt. eigenvalues -- 1.13490 1.13690 1.15197 1.16837 1.19171 Alpha virt. eigenvalues -- 1.21220 1.21559 1.23388 1.23616 1.27719 Alpha virt. eigenvalues -- 1.29062 1.29343 1.30197 1.32657 1.33628 Alpha virt. eigenvalues -- 1.34979 1.35243 1.36027 1.38859 1.41858 Alpha virt. eigenvalues -- 1.43959 1.44879 1.48478 1.51121 1.52210 Alpha virt. eigenvalues -- 1.53709 1.55772 1.56082 1.58429 1.60933 Alpha virt. eigenvalues -- 1.61697 1.63255 1.68774 1.70369 1.75503 Alpha virt. eigenvalues -- 1.75799 1.75890 1.78182 1.79671 1.81885 Alpha virt. eigenvalues -- 1.90467 1.90640 1.91012 1.92827 1.96303 Alpha virt. eigenvalues -- 1.99299 2.00535 2.10754 2.12125 2.14504 Alpha virt. eigenvalues -- 2.18756 2.23228 2.25556 2.27757 2.28891 Alpha virt. eigenvalues -- 2.32757 2.34084 2.34406 2.35975 2.42002 Alpha virt. eigenvalues -- 2.50026 2.53351 2.61837 2.62864 2.63219 Alpha virt. eigenvalues -- 2.64859 2.67075 2.67325 2.70857 2.74557 Alpha virt. eigenvalues -- 2.74993 2.77600 2.78967 2.80526 2.80977 Alpha virt. eigenvalues -- 2.83820 2.84192 2.84847 2.86032 2.88218 Alpha virt. eigenvalues -- 2.90536 2.96823 3.00159 3.05974 3.09301 Alpha virt. eigenvalues -- 3.10406 3.12683 3.13256 3.16802 3.17549 Alpha virt. eigenvalues -- 3.20329 3.21217 3.26883 3.27374 3.28105 Alpha virt. eigenvalues -- 3.28722 3.29885 3.32206 3.32827 3.35834 Alpha virt. eigenvalues -- 3.35866 3.39271 3.42849 3.43402 3.44646 Alpha virt. eigenvalues -- 3.45841 3.46982 3.47887 3.50292 3.54747 Alpha virt. eigenvalues -- 3.55804 3.57318 3.58636 3.59784 3.61036 Alpha virt. eigenvalues -- 3.61956 3.66046 3.66183 3.70808 3.74699 Alpha virt. eigenvalues -- 3.75909 3.76369 3.76860 3.83615 3.84433 Alpha virt. eigenvalues -- 3.88471 3.89103 3.92503 3.93796 3.94945 Alpha virt. eigenvalues -- 3.95747 3.98076 4.08966 4.14738 4.19899 Alpha virt. eigenvalues -- 4.26419 4.35256 4.39445 4.54180 4.61800 Alpha virt. eigenvalues -- 4.77956 4.82182 4.97125 5.04452 5.06628 Alpha virt. eigenvalues -- 5.08442 5.12383 5.29958 5.33198 5.43140 Alpha virt. eigenvalues -- 5.56040 5.73217 6.13696 6.83322 6.92032 Alpha virt. eigenvalues -- 7.06792 7.24670 7.30473 23.67649 23.96097 Alpha virt. eigenvalues -- 24.00133 24.01239 24.08597 24.10493 24.12703 Alpha virt. eigenvalues -- 24.18038 35.69672 50.05499 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.765940 -0.161547 -0.076762 -0.174880 -0.034392 0.006238 2 C -0.161547 4.922574 0.413620 -0.072018 -0.008323 0.001215 3 N -0.076762 0.413620 6.686136 -0.011513 -0.069502 0.059712 4 C -0.174880 -0.072018 -0.011513 7.308196 0.000360 -0.084067 5 C -0.034392 -0.008323 -0.069502 0.000360 8.281918 0.239003 6 C 0.006238 0.001215 0.059712 -0.084067 0.239003 5.150609 7 C 0.005463 0.011274 0.001135 -0.468937 0.271666 0.394736 8 C 0.013222 -0.037033 0.039084 -0.395474 -1.120571 0.372869 9 C 0.078909 -0.056015 -0.041747 -0.165984 -1.191856 -0.379909 10 H 0.001458 0.007152 -0.003196 -0.114349 0.003572 -0.012672 11 H 0.000204 0.001638 -0.000408 0.027236 -0.014776 0.032556 12 H -0.000011 -0.000074 0.000448 -0.007213 0.029284 -0.080181 13 H 0.000093 0.000252 -0.000476 0.031055 -0.067703 0.416318 14 H -0.000627 0.008045 -0.005867 -0.017571 0.339910 -0.031441 15 H 0.037608 -0.048423 0.349196 -0.093234 -0.000716 0.003046 16 O -0.021821 0.454893 0.025640 -0.465440 -0.092340 0.005163 17 H 0.400477 -0.021232 -0.000992 -0.005445 0.002923 0.000052 18 H 0.391299 -0.061858 0.002309 0.035226 -0.021360 -0.001753 19 H 0.400477 -0.021232 -0.000992 -0.005445 0.002923 0.000052 7 8 9 10 11 12 1 C 0.005463 0.013222 0.078909 0.001458 0.000204 -0.000011 2 C 0.011274 -0.037033 -0.056015 0.007152 0.001638 -0.000074 3 N 0.001135 0.039084 -0.041747 -0.003196 -0.000408 0.000448 4 C -0.468937 -0.395474 -0.165984 -0.114349 0.027236 -0.007213 5 C 0.271666 -1.120571 -1.191856 0.003572 -0.014776 0.029284 6 C 0.394736 0.372869 -0.379909 -0.012672 0.032556 -0.080181 7 C 5.154813 0.305026 0.103709 0.034438 -0.079775 0.439136 8 C 0.305026 7.227395 -0.521108 -0.078243 0.440430 -0.068922 9 C 0.103709 -0.521108 7.232279 0.513579 -0.072643 0.025105 10 H 0.034438 -0.078243 0.513579 0.507371 -0.005193 -0.000343 11 H -0.079775 0.440430 -0.072643 -0.005193 0.589789 -0.005666 12 H 0.439136 -0.068922 0.025105 -0.000343 -0.005666 0.591231 13 H -0.064047 0.015273 0.005512 0.000091 -0.000447 -0.005495 14 H 0.002159 0.009150 0.018835 -0.000378 0.000099 -0.000439 15 H 0.002542 0.003754 0.033063 -0.000221 0.000040 -0.000010 16 O 0.004246 0.110608 0.301397 -0.004988 -0.000043 0.000010 17 H -0.000003 0.000222 -0.001876 0.000003 0.000000 -0.000000 18 H -0.000234 0.000937 0.008150 0.000029 -0.000000 0.000000 19 H -0.000003 0.000222 -0.001876 0.000003 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000093 -0.000627 0.037608 -0.021821 0.400477 0.391299 2 C 0.000252 0.008045 -0.048423 0.454893 -0.021232 -0.061858 3 N -0.000476 -0.005867 0.349196 0.025640 -0.000992 0.002309 4 C 0.031055 -0.017571 -0.093234 -0.465440 -0.005445 0.035226 5 C -0.067703 0.339910 -0.000716 -0.092340 0.002923 -0.021360 6 C 0.416318 -0.031441 0.003046 0.005163 0.000052 -0.001753 7 C -0.064047 0.002159 0.002542 0.004246 -0.000003 -0.000234 8 C 0.015273 0.009150 0.003754 0.110608 0.000222 0.000937 9 C 0.005512 0.018835 0.033063 0.301397 -0.001876 0.008150 10 H 0.000091 -0.000378 -0.000221 -0.004988 0.000003 0.000029 11 H -0.000447 0.000099 0.000040 -0.000043 0.000000 -0.000000 12 H -0.005495 -0.000439 -0.000010 0.000010 -0.000000 0.000000 13 H 0.593455 -0.007144 -0.000075 -0.000007 0.000000 0.000000 14 H -0.007144 0.604212 0.013231 0.000031 -0.000000 0.000016 15 H -0.000075 0.013231 0.475666 0.006673 -0.000648 0.005375 16 O -0.000007 0.000031 0.006673 8.150016 0.000280 0.005907 17 H 0.000000 -0.000000 -0.000648 0.000280 0.528911 -0.028144 18 H 0.000000 0.000016 0.005375 0.005907 -0.028144 0.583682 19 H 0.000000 -0.000000 -0.000648 0.000280 -0.023982 -0.028144 19 1 C 0.400477 2 C -0.021232 3 N -0.000992 4 C -0.005445 5 C 0.002923 6 C 0.000052 7 C -0.000003 8 C 0.000222 9 C -0.001876 10 H 0.000003 11 H 0.000000 12 H -0.000000 13 H 0.000000 14 H -0.000000 15 H -0.000648 16 O 0.000280 17 H -0.023982 18 H -0.028144 19 H 0.528911 Mulliken charges: 1 1 C -0.631349 2 C 0.667091 3 N -0.365823 4 C 0.679496 5 C -0.550021 6 C -0.091545 7 C -0.117344 8 C -0.316842 9 C 0.112478 10 H 0.151888 11 H 0.086960 12 H 0.083140 13 H 0.083344 14 H 0.067781 15 H 0.213781 16 O -0.480507 17 H 0.149454 18 H 0.108562 19 H 0.149454 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.223879 2 C 0.667091 3 N -0.152042 4 C 0.679496 5 C -0.482240 6 C -0.008201 7 C -0.034204 8 C -0.229882 9 C 0.264366 16 O -0.480507 Electronic spatial extent (au): = 1713.1732 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5673 Y= 2.3901 Z= 0.0000 Tot= 3.5077 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2475 YY= -62.8289 ZZ= -62.8711 XY= 2.4192 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.4016 YY= -5.1797 ZZ= -5.2219 XY= 2.4192 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.3102 YYY= 24.4876 ZZZ= 0.0000 XYY= -6.5258 XXY= -9.6360 XXZ= 0.0000 XZZ= -8.3677 YZZ= -11.3618 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1005.8112 YYYY= -1190.5632 ZZZZ= -77.9081 XXXY= -318.4457 XXXZ= -0.0000 YYYX= -320.2037 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -333.3070 XXZZ= -207.0047 YYZZ= -217.3575 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -118.6602 N-N= 4.852249989670D+02 E-N=-1.995991084065D+03 KE= 4.385866752362D+02 Symmetry A' KE= 4.230246458119D+02 Symmetry A" KE= 1.556202942430D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C8H9N1O1\ESSELMAN\12-May- 2026\0\\#N B3LYP/6-311+G(2d,p) NMR\\C8H9ON acetanilide Cs\\0,1\C\C,1,1 .518634747\N,2,1.375252416,1,114.6624069\C,3,1.41104078,2,129.4287845, 1,180.,0\C,4,1.399923305,3,117.1192213,2,180.,0\C,5,1.386584459,4,120. 5889502,3,180.,0\C,6,1.391647977,5,120.2108422,4,0.,0\C,7,1.389931236, 6,119.1447369,5,0.,0\C,4,1.397956349,5,119.3783585,6,0.,0\H,9,1.078054 623,4,119.5821045,5,180.,0\H,8,1.08368765,9,118.7713542,4,180.,0\H,7,1 .082968016,6,120.3665505,5,180.,0\H,6,1.083487435,7,120.3137656,8,180. ,0\H,5,1.085585253,6,119.7494587,7,180.,0\H,3,1.007732447,4,114.731301 8,5,0.,0\O,2,1.217096212,1,121.3372238,3,180.,0\H,1,1.090801076,2,108. 4831682,3,-121.716449,0\H,1,1.091134988,2,114.1756649,3,0.,0\H,1,1.090 801076,2,108.4831682,3,121.716449,0\\Version=ES64L-G16RevC.01\State=1- A'\HF=-440.4019416\RMSD=3.849e-09\Dipole=1.2001584,0.,-0.6812472\Quadr upole=-3.8372606,-3.8823752,7.7196358,0.,-1.8422189,0.\PG=CS [SG(C8H7N 1O1),X(H2)]\\@ The archive entry for this job was punched. MODELS ARE TO BE USED, NOT BELIEVED. -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 0 hours 12 minutes 36.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 50.6 seconds. File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Tue May 12 11:08:43 2026.