Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385227/Gau-336098.inp" -scrdir="/scratch/webmo-1704971/385227/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 336099. 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 21-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; ------------------------------------- C9H10ONBr 6-bromo-2-methylacetanilide ------------------------------------- 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 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 Br 4 B10 5 A9 6 D8 0 N 3 B11 4 A10 5 D9 0 C 12 B12 3 A11 4 D10 0 C 13 B13 12 A12 3 D11 0 H 14 B14 13 A13 12 D12 0 H 14 B15 13 A14 12 D13 0 H 14 B16 13 A15 12 D14 0 O 13 B17 14 A16 15 D15 0 H 12 B18 3 A17 4 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.50399 B2 1.40714 B3 1.39908 B4 1.3848 B5 1.38816 B6 1.38775 B7 1.08368 B8 1.08308 B9 1.08115 B10 1.92515 B11 1.41666 B12 1.38166 B13 1.51641 B14 1.09239 B15 1.08915 B16 1.09096 B17 1.21462 B18 1.00955 B19 1.09038 B20 1.0914 B21 1.09254 A1 121.60029 A2 118.89996 A3 122.15968 A4 118.70726 A5 119.97581 A6 119.55902 A7 119.69907 A8 121.08445 A9 117.93449 A10 119.90657 A11 124.56539 A12 114.65224 A13 108.67594 A14 108.52978 A15 113.62965 A16 122.1907 A17 115.36123 A18 110.36798 A19 110.88813 A20 111.07385 D1 -176.25636 D2 -1.35741 D3 -0.49528 D4 1.34893 D5 178.48467 D6 -179.44365 D7 -179.17372 D8 -179.93794 D9 -178.65823 D10 -118.68312 D11 173.86087 D12 103.98456 D13 -139.09005 D14 -16.9016 D15 -74.13263 D16 36.7988 D17 162.94969 D18 -76.21205 D19 42.7518 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 1.503986 3 6 0 1.198496 0.000000 2.241314 4 6 0 1.133952 -0.079973 3.636615 5 6 0 -0.071068 -0.131376 4.317027 6 6 0 -1.251170 -0.091829 3.587099 7 6 0 -1.207627 -0.030704 2.201382 8 1 0 -2.132833 -0.025008 1.637176 9 1 0 -2.202772 -0.121918 4.103449 10 1 0 -0.084107 -0.192480 5.396372 11 35 0 2.756743 -0.138156 4.670712 12 7 0 2.457689 0.021375 1.592545 13 6 0 2.917134 1.060875 0.806830 14 6 0 4.352731 0.914781 0.340751 15 1 0 4.350700 0.617247 -0.710336 16 1 0 4.839707 1.886544 0.409957 17 1 0 4.923763 0.178179 0.907788 18 8 0 2.223438 2.002875 0.480156 19 1 0 3.169601 -0.559418 2.010934 20 1 0 -0.977279 -0.299723 -0.379506 21 1 0 0.243017 0.990288 -0.389132 22 1 0 0.748598 -0.692041 -0.392846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503986 0.000000 3 C 2.541629 1.407141 0.000000 4 C 3.810146 2.416682 1.399081 0.000000 5 C 4.319610 2.817004 2.436726 1.384801 0.000000 6 C 3.800149 2.431711 2.796504 2.385665 1.388164 7 C 2.511053 1.394872 2.406651 2.746874 2.403717 8 H 2.688856 2.137134 3.385759 3.830491 3.382867 9 H 4.658901 3.409439 3.879567 3.369484 2.142398 10 H 5.400458 3.898049 3.411233 2.143144 1.081152 11 Br 5.425336 4.200818 2.889498 1.925147 2.849851 12 N 2.928634 2.459377 1.416660 2.437371 3.720315 13 C 3.207195 3.181376 2.477279 3.533972 4.761543 14 C 4.460853 4.597413 3.794491 4.713046 6.039471 15 H 4.451310 4.920651 4.362295 5.452483 6.736976 16 H 5.210554 5.308362 4.491251 5.292555 6.591882 17 H 5.009917 4.962927 3.960764 4.677158 6.055334 18 O 3.030798 3.162817 2.857217 3.935539 4.953924 19 H 3.795151 3.258269 2.061863 2.648882 4.000402 20 H 1.090382 2.143000 3.419434 4.542556 4.786123 21 H 1.091398 2.150261 2.968645 4.259796 4.848165 22 H 1.092542 2.153437 2.760458 4.093860 4.813429 6 7 8 9 10 6 C 0.000000 7 C 1.387747 0.000000 8 H 2.141026 1.083682 0.000000 9 H 1.083084 2.148602 2.469167 0.000000 10 H 2.155373 3.390638 4.284492 2.483016 0.000000 11 Br 4.152075 4.671763 5.755267 4.991878 2.932569 12 N 4.212683 3.715904 4.590974 5.295760 4.579908 13 C 5.141340 4.488872 5.231709 6.203235 5.625143 14 C 6.554063 5.939148 6.680304 7.629369 6.816954 15 H 7.095892 6.308165 6.925280 8.164979 7.590458 16 H 7.148914 6.592063 7.333240 8.201970 7.309625 17 H 6.736572 6.269846 7.097101 7.815997 6.735246 18 O 5.110164 4.343992 4.942479 6.101994 5.857774 19 H 4.716582 4.413155 5.342387 5.782078 4.709825 20 H 3.981480 2.605074 2.340465 4.650841 5.845512 21 H 4.383375 3.139674 3.283506 5.234708 5.914220 22 H 4.494362 3.315751 3.587279 5.408539 5.870094 11 12 13 14 15 11 Br 0.000000 12 N 3.096771 0.000000 13 C 4.048825 1.381665 0.000000 14 C 4.733331 2.440563 1.516415 0.000000 15 H 5.662774 3.040035 2.133943 1.092390 0.000000 16 H 5.156761 3.248289 2.129677 1.089154 1.762186 17 H 4.353807 2.564176 2.194517 1.090959 1.771866 18 O 4.735946 2.284431 1.214617 2.395260 2.804011 19 H 2.724396 1.009548 2.034442 2.522414 3.191370 20 H 6.282812 3.973802 4.292444 5.513874 5.416424 21 H 5.761443 3.125798 2.930223 4.174707 4.137075 22 H 5.475313 2.715094 3.035537 4.013704 3.845799 16 17 18 19 20 16 H 0.000000 17 H 1.781408 0.000000 18 O 2.619795 3.286965 0.000000 19 H 3.366766 2.199560 3.131110 0.000000 20 H 6.264211 6.058698 4.035538 4.793564 0.000000 21 H 4.750934 4.924521 2.388108 4.089841 1.775765 22 H 4.902118 4.458804 3.193721 3.414235 1.769956 21 22 21 H 0.000000 22 H 1.756660 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.480032 1.822749 -0.557307 2 6 0 1.014815 1.723386 -0.232901 3 6 0 0.342898 0.487041 -0.228032 4 6 0 -1.036709 0.468172 0.003824 5 6 0 -1.757662 1.623329 0.255841 6 6 0 -1.083453 2.836332 0.288482 7 6 0 0.281814 2.877584 0.043151 8 1 0 0.796919 3.831012 0.045982 9 1 0 -1.630025 3.748715 0.493144 10 1 0 -2.823269 1.572089 0.431185 11 35 0 -1.994247 -1.201423 -0.038193 12 7 0 1.028448 -0.720377 -0.509259 13 6 0 2.042718 -1.245337 0.268347 14 6 0 2.519900 -2.620041 -0.158267 15 1 0 3.477690 -2.513784 -0.672721 16 1 0 2.687299 -3.220841 0.734635 17 1 0 1.825886 -3.137199 -0.822409 18 8 0 2.543463 -0.646532 1.198928 19 1 0 0.519333 -1.385542 -1.072770 20 1 0 2.745305 2.851301 -0.803568 21 1 0 3.088625 1.491810 0.286046 22 1 0 2.737937 1.187838 -1.408201 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7877549 0.6208812 0.3676948 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 970.7738844727 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+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= 410 RedAO= T EigKep= 1.40D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.69D-07 NBFU= 409 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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. 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) = -3053.26514447 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 409 NBasis= 410 NAE= 57 NBE= 57 NFC= 0 NFV= 0 NROrb= 409 NOA= 57 NOB= 57 NVA= 352 NVB= 352 **** Warning!!: The largest alpha MO coefficient is 0.15197173D+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= 22 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= 6.69D-13 3.33D-08 XBig12= 1.24D+02 2.95D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 6.69D-13 3.33D-08 XBig12= 3.43D-01 1.67D-01. 3 vectors produced by pass 2 Test12= 6.69D-13 3.33D-08 XBig12= 1.51D-03 1.02D-02. 3 vectors produced by pass 3 Test12= 6.69D-13 3.33D-08 XBig12= 5.26D-06 4.91D-04. 3 vectors produced by pass 4 Test12= 6.69D-13 3.33D-08 XBig12= 1.69D-08 3.68D-05. 3 vectors produced by pass 5 Test12= 6.69D-13 3.33D-08 XBig12= 4.73D-11 1.90D-06. 3 vectors produced by pass 6 Test12= 6.69D-13 3.33D-08 XBig12= 1.28D-13 8.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 161.1463 Anisotropy = 36.4406 XX= 181.3771 YX= 5.5334 ZX= -11.8910 XY= 3.4169 YY= 155.1391 ZY= 0.3320 XZ= -9.4917 YZ= -9.2430 ZZ= 146.9228 Eigenvalues: 143.0510 154.9479 185.4401 2 C Isotropic = 36.4623 Anisotropy = 187.6727 XX= -41.3296 YX= -14.1876 ZX= 43.0084 XY= -7.3573 YY= 2.8625 ZY= -18.3276 XZ= 54.8617 YZ= -11.3419 ZZ= 147.8541 Eigenvalues: -54.1084 1.9180 161.5775 3 C Isotropic = 41.0520 Anisotropy = 135.1114 XX= 18.3532 YX= 36.1316 ZX= 20.2192 XY= 43.7965 YY= -19.5560 ZY= -26.2140 XZ= 15.1607 YZ= -33.0168 ZZ= 124.3588 Eigenvalues: -51.5918 43.6216 131.1262 4 C Isotropic = 41.4539 Anisotropy = 90.6846 XX= 36.7878 YX= -36.9250 ZX= 4.9479 XY= -48.5163 YY= -11.5168 ZY= -4.6931 XZ= 19.8047 YZ= 8.2929 ZZ= 99.0907 Eigenvalues: -36.8894 59.3409 101.9103 5 C Isotropic = 49.4138 Anisotropy = 146.7907 XX= -43.8085 YX= -4.3312 ZX= 32.4468 XY= -0.9155 YY= 51.8902 ZY= -11.6808 XZ= 33.9498 YZ= -10.0708 ZZ= 140.1598 Eigenvalues: -49.6211 50.5882 147.2743 6 C Isotropic = 52.4016 Anisotropy = 173.7317 XX= 23.4149 YX= 41.3831 ZX= 30.4035 XY= 39.4490 YY= -26.0090 ZY= -29.9104 XZ= 28.9385 YZ= -28.0710 ZZ= 159.7989 Eigenvalues: -56.0531 45.0352 168.2227 7 C Isotropic = 48.7037 Anisotropy = 157.1846 XX= 27.8292 YX= -39.6765 ZX= 18.0551 XY= -46.6371 YY= -31.5676 ZY= -11.5038 XZ= 15.3595 YZ= -8.1449 ZZ= 149.8496 Eigenvalues: -54.2614 46.8792 153.4934 8 H Isotropic = 24.5756 Anisotropy = 6.8947 XX= 27.4929 YX= -2.6648 ZX= -1.5139 XY= -1.8584 YY= 25.1455 ZY= 0.7381 XZ= -1.2849 YZ= 0.7016 ZZ= 21.0886 Eigenvalues: 20.7797 23.7751 29.1721 9 H Isotropic = 24.6933 Anisotropy = 4.7174 XX= 26.6343 YX= 1.4311 ZX= -0.7621 XY= 1.4934 YY= 25.9984 ZY= 0.2530 XZ= -0.8820 YZ= 0.5237 ZZ= 21.4472 Eigenvalues: 21.2365 25.0052 27.8382 10 H Isotropic = 24.3836 Anisotropy = 9.6288 XX= 23.1937 YX= -0.7482 ZX= -0.6751 XY= -1.4392 YY= 30.4303 ZY= 1.5390 XZ= -0.5268 YZ= 1.3979 ZZ= 19.5267 Eigenvalues: 19.2785 23.0694 30.8028 11 Br Isotropic = 2057.6554 Anisotropy = 1169.9697 XX= 1959.1093 YX= 580.2215 ZX= 59.0699 XY= 517.9507 YY= 2493.9497 ZY= -7.3786 XZ= 75.2579 YZ= -29.3054 ZZ= 1719.9072 Eigenvalues: 1583.1937 1752.1373 2837.6352 12 N Isotropic = 101.5107 Anisotropy = 111.5060 XX= 143.4128 YX= -64.0346 ZX= -27.0694 XY= -35.0171 YY= 71.3844 ZY= -48.5318 XZ= 6.3524 YZ= -80.8406 ZZ= 89.7349 Eigenvalues: 1.0893 127.5948 175.8480 13 C Isotropic = 12.2459 Anisotropy = 109.1967 XX= 10.7911 YX= 69.0689 ZX= -34.6616 XY= 63.7876 YY= -20.9562 ZY= -3.4752 XZ= -42.2534 YZ= 14.0217 ZZ= 46.9029 Eigenvalues: -79.8096 31.5036 85.0438 14 C Isotropic = 159.4151 Anisotropy = 45.6671 XX= 146.8788 YX= -15.2911 ZX= 1.9501 XY= -11.5501 YY= 183.4983 ZY= 9.4283 XZ= 5.4862 YZ= 11.9162 ZZ= 147.8682 Eigenvalues: 137.2703 151.1152 189.8598 15 H Isotropic = 29.6633 Anisotropy = 6.8866 XX= 32.5149 YX= -1.0584 ZX= -2.5434 XY= -1.8831 YY= 28.6167 ZY= 0.7824 XZ= -2.8841 YZ= 0.7935 ZZ= 27.8582 Eigenvalues: 26.6045 28.1310 34.2543 16 H Isotropic = 29.8753 Anisotropy = 7.1538 XX= 27.7704 YX= -0.8941 ZX= 1.5764 XY= -2.0374 YY= 32.0325 ZY= -3.8401 XZ= 1.1725 YZ= -2.0407 ZZ= 29.8228 Eigenvalues: 27.0813 27.9000 34.6445 17 H Isotropic = 30.1297 Anisotropy = 5.2836 XX= 30.2063 YX= -1.4476 ZX= 1.3862 XY= 0.9123 YY= 32.1725 ZY= 3.4455 XZ= 2.7186 YZ= 1.9515 ZZ= 28.0103 Eigenvalues: 25.8003 30.9367 33.6521 18 O Isotropic = -103.6737 Anisotropy = 655.1574 XX= -40.6428 YX= 124.4088 ZX= -304.7150 XY= 128.5013 YY= -134.4232 ZY= -175.2692 XZ= -325.4283 YZ= -199.4279 ZZ= -135.9551 Eigenvalues: -423.3695 -220.7495 333.0979 19 H Isotropic = 25.0936 Anisotropy = 8.5162 XX= 30.1206 YX= -2.1754 ZX= 0.0482 XY= -1.5138 YY= 24.7994 ZY= 1.7974 XZ= -0.2144 YZ= 3.2835 ZZ= 20.3610 Eigenvalues: 19.1621 25.3477 30.7711 20 H Isotropic = 29.9416 Anisotropy = 8.7924 XX= 30.3189 YX= 3.3093 ZX= -1.7848 XY= 1.2530 YY= 33.9430 ZY= -1.2050 XZ= -2.6373 YZ= -2.7934 ZZ= 25.5629 Eigenvalues: 24.5646 29.4570 35.8032 21 H Isotropic = 28.9424 Anisotropy = 6.2846 XX= 30.2620 YX= 0.2272 ZX= 3.1516 XY= 0.2009 YY= 29.3534 ZY= -1.7732 XZ= 4.5195 YZ= -2.2573 ZZ= 27.2119 Eigenvalues: 24.0006 29.6946 33.1322 22 H Isotropic = 29.8049 Anisotropy = 6.2544 XX= 29.0775 YX= -0.0914 ZX= -3.8423 XY= 1.1249 YY= 30.4537 ZY= 1.4886 XZ= -4.6230 YZ= 1.8536 ZZ= 29.8835 Eigenvalues: 24.8194 30.6209 33.9745 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.82972 -62.48391 -56.30373 -56.29990 -56.29978 Alpha occ. eigenvalues -- -19.09931 -14.35755 -10.28615 -10.24137 -10.23454 Alpha occ. eigenvalues -- -10.19978 -10.19123 -10.18780 -10.18400 -10.18349 Alpha occ. eigenvalues -- -10.16677 -8.70224 -6.53314 -6.52094 -6.52056 Alpha occ. eigenvalues -- -2.64355 -2.64003 -2.63975 -2.63003 -2.63000 Alpha occ. eigenvalues -- -1.05405 -0.95476 -0.87837 -0.82273 -0.78565 Alpha occ. eigenvalues -- -0.75919 -0.73096 -0.69981 -0.63403 -0.61265 Alpha occ. eigenvalues -- -0.58132 -0.54993 -0.50516 -0.49119 -0.48386 Alpha occ. eigenvalues -- -0.45798 -0.44338 -0.43096 -0.42605 -0.41886 Alpha occ. eigenvalues -- -0.41324 -0.40253 -0.39409 -0.37858 -0.36698 Alpha occ. eigenvalues -- -0.36122 -0.32338 -0.31206 -0.29824 -0.27074 Alpha occ. eigenvalues -- -0.25555 -0.24868 Alpha virt. eigenvalues -- -0.03418 -0.02786 -0.02570 -0.00881 0.00655 Alpha virt. eigenvalues -- 0.00888 0.01536 0.02464 0.03273 0.03780 Alpha virt. eigenvalues -- 0.04464 0.04870 0.05629 0.05834 0.05979 Alpha virt. eigenvalues -- 0.07173 0.07825 0.08063 0.08213 0.08777 Alpha virt. eigenvalues -- 0.09268 0.09693 0.10851 0.11962 0.12055 Alpha virt. eigenvalues -- 0.12126 0.12943 0.13414 0.13961 0.14982 Alpha virt. eigenvalues -- 0.15647 0.15980 0.16245 0.16422 0.16835 Alpha virt. eigenvalues -- 0.17655 0.18139 0.18658 0.19298 0.19485 Alpha virt. eigenvalues -- 0.20008 0.20341 0.20906 0.21451 0.21680 Alpha virt. eigenvalues -- 0.22522 0.23045 0.23154 0.23464 0.23658 Alpha virt. eigenvalues -- 0.24199 0.24627 0.25189 0.26070 0.26955 Alpha virt. eigenvalues -- 0.27234 0.27748 0.28868 0.30471 0.30650 Alpha virt. eigenvalues -- 0.30967 0.31865 0.32535 0.33034 0.33356 Alpha virt. eigenvalues -- 0.34357 0.34581 0.35284 0.36806 0.37306 Alpha virt. eigenvalues -- 0.38167 0.39263 0.40244 0.41738 0.42820 Alpha virt. eigenvalues -- 0.43919 0.44741 0.45275 0.45765 0.47109 Alpha virt. eigenvalues -- 0.48402 0.50147 0.50752 0.51829 0.52306 Alpha virt. eigenvalues -- 0.52668 0.52750 0.53774 0.55089 0.56355 Alpha virt. eigenvalues -- 0.56956 0.57772 0.59200 0.59452 0.60530 Alpha virt. eigenvalues -- 0.61022 0.61645 0.61850 0.62410 0.62913 Alpha virt. eigenvalues -- 0.64120 0.64729 0.65581 0.65657 0.66843 Alpha virt. eigenvalues -- 0.67686 0.68601 0.69586 0.70257 0.70729 Alpha virt. eigenvalues -- 0.71197 0.72300 0.73984 0.74490 0.76547 Alpha virt. eigenvalues -- 0.76814 0.77716 0.78704 0.79343 0.80017 Alpha virt. eigenvalues -- 0.80318 0.80808 0.82713 0.83485 0.84111 Alpha virt. eigenvalues -- 0.84617 0.86246 0.87198 0.88351 0.89543 Alpha virt. eigenvalues -- 0.91014 0.93179 0.94611 0.95759 0.98432 Alpha virt. eigenvalues -- 0.99357 1.01159 1.02832 1.04781 1.06094 Alpha virt. eigenvalues -- 1.06935 1.08339 1.09348 1.11860 1.13028 Alpha virt. eigenvalues -- 1.14725 1.15960 1.16874 1.18657 1.19538 Alpha virt. eigenvalues -- 1.19957 1.20376 1.22556 1.23866 1.24991 Alpha virt. eigenvalues -- 1.26498 1.27122 1.29035 1.29706 1.30225 Alpha virt. eigenvalues -- 1.31001 1.32416 1.33435 1.34657 1.37101 Alpha virt. eigenvalues -- 1.38634 1.40914 1.41829 1.43088 1.45364 Alpha virt. eigenvalues -- 1.48039 1.50666 1.52053 1.54485 1.56054 Alpha virt. eigenvalues -- 1.56704 1.57470 1.59682 1.61993 1.67149 Alpha virt. eigenvalues -- 1.68361 1.70782 1.71779 1.74478 1.76528 Alpha virt. eigenvalues -- 1.77279 1.79318 1.80751 1.83301 1.84407 Alpha virt. eigenvalues -- 1.85228 1.87507 1.88252 1.90631 1.91156 Alpha virt. eigenvalues -- 1.92888 1.95933 1.96846 1.97699 2.00654 Alpha virt. eigenvalues -- 2.02754 2.04604 2.05554 2.07756 2.10597 Alpha virt. eigenvalues -- 2.14956 2.17928 2.22650 2.23686 2.25034 Alpha virt. eigenvalues -- 2.25192 2.25746 2.28388 2.29975 2.32826 Alpha virt. eigenvalues -- 2.34221 2.34970 2.36622 2.37925 2.38874 Alpha virt. eigenvalues -- 2.45444 2.48873 2.52570 2.54569 2.57737 Alpha virt. eigenvalues -- 2.62729 2.65245 2.66094 2.67426 2.68699 Alpha virt. eigenvalues -- 2.69963 2.71015 2.75464 2.76340 2.78088 Alpha virt. eigenvalues -- 2.78412 2.82032 2.82389 2.85289 2.86544 Alpha virt. eigenvalues -- 2.89781 2.93909 2.95772 2.97602 3.00941 Alpha virt. eigenvalues -- 3.06434 3.08101 3.11695 3.12340 3.13297 Alpha virt. eigenvalues -- 3.16244 3.18284 3.19550 3.20733 3.22893 Alpha virt. eigenvalues -- 3.25018 3.27056 3.27915 3.29046 3.30502 Alpha virt. eigenvalues -- 3.31991 3.34916 3.38692 3.39678 3.40604 Alpha virt. eigenvalues -- 3.40989 3.42706 3.45958 3.47175 3.47282 Alpha virt. eigenvalues -- 3.49603 3.50643 3.53039 3.54299 3.55120 Alpha virt. eigenvalues -- 3.56739 3.58309 3.58430 3.60450 3.61668 Alpha virt. eigenvalues -- 3.63487 3.64996 3.65379 3.67417 3.68789 Alpha virt. eigenvalues -- 3.70740 3.73344 3.77530 3.80088 3.82168 Alpha virt. eigenvalues -- 3.84459 3.87784 3.91436 3.93026 3.94575 Alpha virt. eigenvalues -- 3.96664 4.02360 4.06693 4.09302 4.18409 Alpha virt. eigenvalues -- 4.19917 4.22636 4.25674 4.29910 4.34027 Alpha virt. eigenvalues -- 4.37028 4.40880 4.52884 4.62690 4.72563 Alpha virt. eigenvalues -- 4.84895 5.03730 5.04429 5.09833 5.11878 Alpha virt. eigenvalues -- 5.17178 5.26137 5.30985 5.37827 5.42982 Alpha virt. eigenvalues -- 5.59813 6.10208 6.21484 6.25328 6.27330 Alpha virt. eigenvalues -- 6.42143 6.45019 6.86435 6.88089 6.97898 Alpha virt. eigenvalues -- 7.08834 7.24838 7.29761 7.57389 7.71463 Alpha virt. eigenvalues -- 7.89526 23.59576 23.94308 23.97081 24.01197 Alpha virt. eigenvalues -- 24.05474 24.09022 24.10954 24.13023 24.24407 Alpha virt. eigenvalues -- 35.69853 48.11848 50.05356 289.78094 289.92251 Alpha virt. eigenvalues -- 290.120731020.96052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.183066 -0.327565 -0.086863 -0.114167 0.067746 -0.075816 2 C -0.327565 9.073568 -0.059112 -2.696577 -1.149173 0.075643 3 C -0.086863 -0.059112 10.509870 -0.027062 -1.683504 0.154262 4 C -0.114167 -2.696577 -0.027062 8.498450 0.942146 -0.438590 5 C 0.067746 -1.149173 -1.683504 0.942146 7.669943 0.385228 6 C -0.075816 0.075643 0.154262 -0.438590 0.385228 5.678790 7 C -0.181524 0.126553 -2.085004 0.021732 -0.375979 0.130729 8 H 0.011970 -0.072484 0.019851 0.006382 0.026092 -0.019700 9 H 0.002206 0.004814 0.003945 0.012551 -0.042283 0.391026 10 H 0.000422 0.004309 -0.027969 -0.087213 0.452707 -0.039729 11 Br -0.000619 0.077844 0.072520 -0.323138 0.143577 0.065246 12 N 0.038494 -0.056325 -0.168896 0.051880 0.024849 -0.067448 13 C -0.104790 0.278238 -0.175580 -0.195998 -0.068127 0.004276 14 C -0.033110 0.168399 -0.123743 -0.124507 -0.017261 0.001964 15 H -0.000019 0.006237 -0.012640 -0.002111 -0.000400 0.000041 16 H -0.001297 0.002387 -0.005131 -0.001756 0.000016 0.000134 17 H 0.001556 -0.012341 0.009474 0.017492 0.001288 -0.000070 18 O -0.087584 0.241413 -0.117664 -0.110386 -0.014287 0.014292 19 H 0.004476 0.090564 0.086311 -0.145302 -0.039035 0.005687 20 H 0.375069 -0.043813 0.055928 0.001043 -0.003356 0.018439 21 H 0.407735 0.004366 -0.086329 -0.008339 0.003550 -0.002634 22 H 0.406790 -0.084862 0.061668 0.018349 0.002533 -0.007457 7 8 9 10 11 12 1 C -0.181524 0.011970 0.002206 0.000422 -0.000619 0.038494 2 C 0.126553 -0.072484 0.004814 0.004309 0.077844 -0.056325 3 C -2.085004 0.019851 0.003945 -0.027969 0.072520 -0.168896 4 C 0.021732 0.006382 0.012551 -0.087213 -0.323138 0.051880 5 C -0.375979 0.026092 -0.042283 0.452707 0.143577 0.024849 6 C 0.130729 -0.019700 0.391026 -0.039729 0.065246 -0.067448 7 C 7.892805 0.357099 -0.035067 0.033945 0.030940 0.082346 8 H 0.357099 0.589178 -0.005872 -0.000429 -0.000023 -0.000989 9 H -0.035067 -0.005872 0.584360 -0.005487 -0.000089 0.000384 10 H 0.033945 -0.000429 -0.005487 0.560687 -0.007018 0.000427 11 Br 0.030940 -0.000023 -0.000089 -0.007018 35.000950 -0.032044 12 N 0.082346 -0.000989 0.000384 0.000427 -0.032044 6.906438 13 C 0.127548 -0.000237 0.000123 0.000342 0.002460 0.349759 14 C 0.030192 0.000064 0.000006 -0.000025 0.006823 -0.126951 15 H 0.000764 0.000000 -0.000000 -0.000000 -0.000015 -0.002023 16 H -0.000508 -0.000000 -0.000000 0.000000 -0.000708 0.002358 17 H 0.000143 -0.000000 0.000000 -0.000000 0.001367 0.013074 18 O 0.016634 -0.000036 -0.000000 -0.000005 -0.004914 -0.086830 19 H -0.008802 0.000025 -0.000001 -0.000089 0.030930 0.318291 20 H -0.046271 0.004435 -0.000073 -0.000002 0.000136 -0.004023 21 H 0.047186 0.000595 0.000010 -0.000001 -0.000127 -0.003252 22 H -0.036390 0.000021 0.000020 -0.000002 0.000168 0.013680 13 14 15 16 17 18 1 C -0.104790 -0.033110 -0.000019 -0.001297 0.001556 -0.087584 2 C 0.278238 0.168399 0.006237 0.002387 -0.012341 0.241413 3 C -0.175580 -0.123743 -0.012640 -0.005131 0.009474 -0.117664 4 C -0.195998 -0.124507 -0.002111 -0.001756 0.017492 -0.110386 5 C -0.068127 -0.017261 -0.000400 0.000016 0.001288 -0.014287 6 C 0.004276 0.001964 0.000041 0.000134 -0.000070 0.014292 7 C 0.127548 0.030192 0.000764 -0.000508 0.000143 0.016634 8 H -0.000237 0.000064 0.000000 -0.000000 -0.000000 -0.000036 9 H 0.000123 0.000006 -0.000000 -0.000000 0.000000 -0.000000 10 H 0.000342 -0.000025 -0.000000 0.000000 -0.000000 -0.000005 11 Br 0.002460 0.006823 -0.000015 -0.000708 0.001367 -0.004914 12 N 0.349759 -0.126951 -0.002023 0.002358 0.013074 -0.086830 13 C 5.073380 0.003968 -0.026091 -0.052314 -0.078014 0.440595 14 C 0.003968 5.476100 0.406193 0.437435 0.406312 0.004209 15 H -0.026091 0.406193 0.534660 -0.022788 -0.029120 -0.000926 16 H -0.052314 0.437435 -0.022788 0.515073 -0.027217 -0.000541 17 H -0.078014 0.406312 -0.029120 -0.027217 0.571867 0.004971 18 O 0.440595 0.004209 -0.000926 -0.000541 0.004971 8.166745 19 H -0.023368 0.008774 -0.000413 -0.000576 0.004836 0.004161 20 H 0.003444 -0.000412 -0.000008 0.000001 -0.000002 0.002003 21 H 0.010660 0.000836 0.000067 -0.000018 -0.000004 -0.006847 22 H -0.009028 -0.000864 -0.000153 0.000004 0.000007 -0.001240 19 20 21 22 1 C 0.004476 0.375069 0.407735 0.406790 2 C 0.090564 -0.043813 0.004366 -0.084862 3 C 0.086311 0.055928 -0.086329 0.061668 4 C -0.145302 0.001043 -0.008339 0.018349 5 C -0.039035 -0.003356 0.003550 0.002533 6 C 0.005687 0.018439 -0.002634 -0.007457 7 C -0.008802 -0.046271 0.047186 -0.036390 8 H 0.000025 0.004435 0.000595 0.000021 9 H -0.000001 -0.000073 0.000010 0.000020 10 H -0.000089 -0.000002 -0.000001 -0.000002 11 Br 0.030930 0.000136 -0.000127 0.000168 12 N 0.318291 -0.004023 -0.003252 0.013680 13 C -0.023368 0.003444 0.010660 -0.009028 14 C 0.008774 -0.000412 0.000836 -0.000864 15 H -0.000413 -0.000008 0.000067 -0.000153 16 H -0.000576 0.000001 -0.000018 0.000004 17 H 0.004836 -0.000002 -0.000004 0.000007 18 O 0.004161 0.002003 -0.006847 -0.001240 19 H 0.452419 0.000046 -0.000107 0.000278 20 H 0.000046 0.570194 -0.023629 -0.024327 21 H -0.000107 -0.023629 0.508350 -0.034369 22 H 0.000278 -0.024327 -0.034369 0.566746 Mulliken charges: 1 1 C -0.486175 2 C 0.347918 3 C -0.314333 4 C 0.705122 5 C -0.326269 6 C -0.274312 7 C -0.129071 8 H 0.084057 9 H 0.089427 10 H 0.115132 11 Br -0.064265 12 N -0.253197 13 C 0.438754 14 C -0.524400 15 H 0.148745 16 H 0.155447 17 H 0.114383 18 O -0.463763 19 H 0.210895 20 H 0.115178 21 H 0.182299 22 H 0.128430 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.060268 2 C 0.347918 3 C -0.314333 4 C 0.705122 5 C -0.211137 6 C -0.184885 7 C -0.045014 11 Br -0.064265 12 N -0.042303 13 C 0.438754 14 C -0.105825 18 O -0.463763 Electronic spatial extent (au): = 2873.8695 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5324 Y= -0.0105 Z= -2.3749 Tot= 2.4338 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.2413 YY= -71.9978 ZZ= -88.9161 XY= -3.3284 XZ= -7.2759 YZ= 2.9248 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1896 YY= 10.0539 ZZ= -6.8644 XY= -3.3284 XZ= -7.2759 YZ= 2.9248 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -65.8026 YYY= -37.5355 ZZZ= -4.1879 XYY= -8.5676 XXY= -11.9575 XXZ= -13.3535 XZZ= -23.2520 YZZ= -20.6808 YYZ= 2.2745 XYZ= 0.2007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1772.1155 YYYY= -1516.2943 ZZZZ= -210.9712 XXXY= 47.9473 XXXZ= -47.8845 YYYX= 48.9030 YYYZ= 11.0551 ZZZX= 0.3070 ZZZY= 2.3712 XXYY= -510.0398 XXZZ= -355.6046 YYZZ= -321.1154 XXYZ= 14.8671 YYXZ= -4.5660 ZZXY= 27.0511 N-N= 9.707738844727D+02 E-N=-9.209837232137D+03 KE= 3.048454858207D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C9H10Br1N1O1\ANZOVINO\21- May-2026\0\\#N B3LYP/6-311+G(2d,p) NMR\\C9H10ONBr 6-bromo-2-methylacet anilide\\0,1\C\C,1,1.503985743\C,2,1.407140761,1,121.6002869\C,3,1.399 081384,2,118.8999575,1,-176.2563635,0\C,4,1.384800885,3,122.1596831,2, -1.35741156,0\C,5,1.388164071,4,118.7072569,3,-0.49528255,0\C,6,1.3877 47458,5,119.975814,4,1.34893483,0\H,7,1.083681746,6,119.5590187,5,178. 4846667,0\H,6,1.083083664,5,119.6990741,4,-179.443654,0\H,5,1.08115185 5,6,121.0844471,7,-179.1737226,0\Br,4,1.925147245,5,117.9344895,6,-179 .9379385,0\N,3,1.416660035,4,119.9065684,5,-178.6582332,0\C,12,1.38166 4838,3,124.56539,4,-118.6831176,0\C,13,1.516414605,12,114.6522403,3,17 3.8608704,0\H,14,1.092389652,13,108.6759406,12,103.9845558,0\H,14,1.08 9154281,13,108.5297829,12,-139.0900548,0\H,14,1.090959406,13,113.62964 66,12,-16.90159763,0\O,13,1.214616804,14,122.1907033,15,-74.13263253,0 \H,12,1.009548021,3,115.3612342,4,36.798802,0\H,1,1.090382255,2,110.36 79838,3,162.9496898,0\H,1,1.091398343,2,110.8881273,3,-76.21205412,0\H ,1,1.092541792,2,111.07385,3,42.75180087,0\\Version=ES64L-G16RevC.01\S tate=1-A\HF=-3053.2651445\RMSD=4.825e-09\Dipole=0.1161703,-0.9504704,0 .00279\Quadrupole=8.0501071,-7.4875356,-0.5625715,-0.063486,-2.8315833 ,3.9079\PG=C01 [X(C9H10Br1N1O1)]\\@ The archive entry for this job was punched. We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill Job cpu time: 0 days 0 hours 32 minutes 37.0 seconds. Elapsed time: 0 days 0 hours 2 minutes 8.0 seconds. File lengths (MBytes): RWF= 98 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Thu May 21 15:09:42 2026.