Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262249/Gau-154528.inp" -scrdir="/scratch/webmo-1704971/262249/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 154529. 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 23-May-2025 ****************************************** %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; ----------------------------- C7H5O4N m-nitrobenzoic acid 1 ----------------------------- 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 6 A6 1 D5 0 C 4 B8 5 A7 6 D6 0 O 9 B9 4 A8 5 D7 0 H 10 B10 9 A9 4 D8 0 O 9 B11 4 A10 5 D9 0 H 3 B12 4 A11 5 D10 0 N 2 B13 1 A12 6 D11 0 O 14 B14 2 A13 1 D12 0 O 14 B15 2 A14 1 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.38884 B2 1.38589 B3 1.39332 B4 1.3971 B5 1.38951 B6 1.0824 B7 1.08219 B8 1.48938 B9 1.35205 B10 0.96979 B11 1.20629 B12 1.07928 B13 1.47754 B14 1.22465 B15 1.22395 B16 1.08055 A1 122.27224 A2 118.49743 A3 120.04301 A4 118.67878 A5 119.73511 A6 121.09317 A7 118.12397 A8 112.9713 A9 106.78346 A10 124.41583 A11 121.47577 A12 118.92754 A13 117.51478 A14 117.62576 A15 119.50792 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 0. D10 180. D11 180. D12 0. D13 180. D14 180. 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 1.388845 3 6 0 1.171796 0.000000 2.128829 4 6 0 2.387699 0.000000 1.448439 5 6 0 2.407515 0.000000 0.051484 6 6 0 1.219047 0.000000 -0.666822 7 1 0 1.239001 0.000000 -1.749042 8 1 0 3.365168 0.000000 -0.452538 9 6 0 3.691140 0.000000 2.169065 10 8 0 3.550626 0.000000 3.513789 11 1 0 4.444972 0.000000 3.888797 12 8 0 4.769305 0.000000 1.628042 13 1 0 1.129509 0.000000 3.207284 14 7 0 -1.293188 0.000000 2.103534 15 8 0 -2.313728 0.000000 1.426575 16 8 0 -1.265382 0.000000 3.327164 17 1 0 -0.940386 0.000000 -0.532216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388845 0.000000 3 C 2.430024 1.385887 0.000000 4 C 2.792684 2.388443 1.393324 0.000000 5 C 2.408065 2.754027 2.417098 1.397095 0.000000 6 C 1.389506 2.389945 2.796050 2.416625 1.388676 7 H 2.143425 3.373642 3.878453 3.397557 2.146466 8 H 3.395460 3.836020 3.387379 2.137559 1.082191 9 C 4.281280 3.772700 2.519666 1.489383 2.476256 10 O 4.995364 4.137914 2.752626 2.370247 3.646129 11 H 5.905973 5.099759 3.716338 3.191821 4.344676 12 O 5.039523 4.775299 3.632198 2.388368 2.839646 13 H 3.400362 2.140681 1.079284 2.162540 3.404758 14 N 2.469249 1.477537 2.465114 3.738727 4.231562 15 O 2.718171 2.314036 3.555565 4.701478 4.917420 16 O 3.559664 2.314794 2.715850 4.107872 4.921407 17 H 1.080546 2.138878 3.397421 3.872873 3.398403 6 7 8 9 10 6 C 0.000000 7 H 1.082404 0.000000 8 H 2.156793 2.490283 0.000000 9 C 3.762114 4.622181 2.641791 0.000000 10 O 4.786833 5.748130 3.970660 1.352045 0.000000 11 H 5.582138 6.485637 4.473608 1.877696 0.969786 12 O 4.227379 4.885462 2.510062 1.206294 2.245266 13 H 3.875141 4.957536 4.288644 2.764029 2.440441 14 N 3.739812 4.610241 5.313548 4.984759 5.044934 15 O 4.106435 4.765126 5.981717 6.050598 6.224718 16 O 4.703648 5.660371 5.977302 5.090020 4.819623 17 H 2.163624 2.496075 4.306291 5.361712 6.044779 11 12 13 14 15 11 H 0.000000 12 O 2.283902 0.000000 13 H 3.384783 3.967634 0.000000 14 N 6.009463 6.081111 2.662278 0.000000 15 O 7.193231 7.085898 3.876443 1.224654 0.000000 16 O 5.737907 6.269327 2.397890 1.223945 2.170546 17 H 6.967599 6.104694 4.274147 2.659257 2.392265 16 17 16 O 0.000000 17 H 3.873040 0.000000 Stoichiometry C7H5NO4 Framework group CS[SG(C7H5NO4)] Deg. of freedom 31 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290858 -1.526455 0.000000 2 6 0 -1.211947 -0.139854 0.000000 3 6 0 0.000000 0.532356 -0.000000 4 6 0 1.175281 -0.216020 0.000000 5 6 0 1.115693 -1.611844 0.000000 6 6 0 -0.111668 -2.261463 0.000000 7 1 0 -0.153235 -3.343069 0.000000 8 1 0 2.043162 -2.169463 0.000000 9 6 0 2.517561 0.429384 -0.000000 10 8 0 2.453678 1.779919 -0.000000 11 1 0 3.367886 2.103507 -0.000000 12 8 0 3.563244 -0.172024 -0.000000 13 1 0 0.019057 1.611472 -0.000000 14 7 0 -2.462439 0.647157 -0.000000 15 8 0 -3.519794 0.029276 0.000000 16 8 0 -2.365154 1.867230 -0.000000 17 1 0 -2.259964 -2.004381 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8956915 0.6029446 0.4574483 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 277 symmetry adapted cartesian basis functions of A' symmetry. There are 101 symmetry adapted cartesian basis functions of A" symmetry. There are 253 symmetry adapted basis functions of A' symmetry. There are 101 symmetry adapted basis functions of A" symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 658.8814677076 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 354 RedAO= T EigKep= 1.51D-06 NBF= 253 101 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 253 101 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") (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') 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) = -625.526035513 A.U. after 15 cycles NFock= 15 Conv=0.72D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 354 NBasis= 354 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 354 NOA= 43 NOB= 43 NVA= 311 NVB= 311 **** Warning!!: The largest alpha MO coefficient is 0.19887359D+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= 4.46D-13 3.33D-08 XBig12= 3.11D+02 6.16D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 4.46D-13 3.33D-08 XBig12= 6.94D-01 3.27D-01. 3 vectors produced by pass 2 Test12= 4.46D-13 3.33D-08 XBig12= 3.06D-03 3.34D-02. 3 vectors produced by pass 3 Test12= 4.46D-13 3.33D-08 XBig12= 2.23D-05 1.85D-03. 3 vectors produced by pass 4 Test12= 4.46D-13 3.33D-08 XBig12= 1.79D-07 2.24D-04. 3 vectors produced by pass 5 Test12= 4.46D-13 3.33D-08 XBig12= 1.53D-09 1.36D-05. 3 vectors produced by pass 6 Test12= 4.46D-13 3.33D-08 XBig12= 4.81D-12 5.51D-07. 1 vectors produced by pass 7 Test12= 4.46D-13 3.33D-08 XBig12= 2.12D-14 3.90D-08. InvSVY: IOpt=1 It= 1 EMax= 1.93D-16 Solved reduced A of dimension 22 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 49.3096 Anisotropy = 190.6453 XX= -30.2616 YX= -38.6294 ZX= -0.0000 XY= -16.3531 YY= 1.7839 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 176.4064 Eigenvalues: -46.0586 17.5809 176.4064 2 C Isotropic = 28.1016 Anisotropy = 110.1499 XX= -25.8047 YX= 36.5004 ZX= -0.0000 XY= 37.0812 YY= 8.5747 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 101.5349 Eigenvalues: -49.2235 31.9935 101.5349 3 C Isotropic = 51.7312 Anisotropy = 186.8405 XX= 12.4285 YX= -0.0594 ZX= -0.0000 XY= -8.5056 YY= -33.5264 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 176.2916 Eigenvalues: -33.9221 12.8241 176.2916 4 C Isotropic = 48.0765 Anisotropy = 159.3570 XX= -29.0081 YX= -27.9317 ZX= 0.0000 XY= -33.7863 YY= 18.9230 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 154.3145 Eigenvalues: -44.1146 34.0295 154.3145 5 C Isotropic = 40.2139 Anisotropy = 205.0111 XX= -44.5948 YX= 43.6133 ZX= 0.0000 XY= 38.2876 YY= -11.6514 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 176.8880 Eigenvalues: -72.2621 16.0159 176.8880 6 C Isotropic = 50.0131 Anisotropy = 184.3756 XX= 33.0058 YX= -3.7008 ZX= -0.0000 XY= -0.0310 YY= -55.8966 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 172.9302 Eigenvalues: -55.9358 33.0449 172.9302 7 H Isotropic = 24.1648 Anisotropy = 5.4841 XX= 27.8205 YX= -0.0747 ZX= -0.0000 XY= 0.0041 YY= 24.0700 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 20.6038 Eigenvalues: 20.6038 24.0697 27.8209 8 H Isotropic = 23.0538 Anisotropy = 7.9439 XX= 23.7732 YX= 3.5368 ZX= -0.0000 XY= 3.1706 YY= 25.8921 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.4961 Eigenvalues: 19.4961 21.3156 28.3498 9 C Isotropic = 12.6303 Anisotropy = 84.1284 XX= 24.9780 YX= -44.0357 ZX= 0.0000 XY= -70.8479 YY= -55.8029 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 68.7159 Eigenvalues: -85.6331 54.8082 68.7159 10 O Isotropic = 126.5897 Anisotropy = 181.7054 XX= -21.2635 YX= -36.4249 ZX= 0.0000 XY= 60.6982 YY= 247.1790 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 153.8535 Eigenvalues: -21.8111 153.8535 247.7266 11 H Isotropic = 25.8806 Anisotropy = 10.2038 XX= 28.0788 YX= 3.0053 ZX= 0.0000 XY= 7.1308 YY= 27.1046 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 22.4582 Eigenvalues: 22.4582 22.5003 32.6831 12 O Isotropic = -76.0587 Anisotropy = 538.9225 XX= -237.2111 YX= 27.3408 ZX= -0.0000 XY= 50.4895 YY= -274.1880 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 283.2230 Eigenvalues: -298.7833 -212.6158 283.2230 13 H Isotropic = 22.4457 Anisotropy = 8.1691 XX= 27.8541 YX= -0.5700 ZX= 0.0000 XY= -0.4035 YY= 21.6026 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 17.8805 Eigenvalues: 17.8805 21.5649 27.8918 14 N Isotropic = -142.1082 Anisotropy = 276.7404 XX= -256.6563 YX= 47.6703 ZX= 0.0000 XY= 46.6463 YY= -212.0538 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 42.3854 Eigenvalues: -286.5206 -182.1894 42.3854 15 O Isotropic = -308.3256 Anisotropy = 725.1809 XX= -546.9363 YX= -204.4037 ZX= 0.0000 XY= -2.4776 YY= -553.1688 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 175.1284 Eigenvalues: -653.5401 -446.5650 175.1284 16 O Isotropic = -309.6056 Anisotropy = 730.3091 XX= -468.7498 YX= 37.3690 ZX= -0.0000 XY= -168.4004 YY= -637.3342 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 177.2671 Eigenvalues: -659.8010 -446.2830 177.2671 17 H Isotropic = 22.9831 Anisotropy = 5.8726 XX= 24.2822 YX= -2.5224 ZX= 0.0000 XY= -1.6575 YY= 25.2284 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 19.4387 Eigenvalues: 19.4387 22.6124 26.8981 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19686 -19.17476 -19.17469 -19.13872 -14.56964 Alpha occ. eigenvalues -- -10.33398 -10.25930 -10.22938 -10.22607 -10.22583 Alpha occ. eigenvalues -- -10.22179 -10.21794 -1.25080 -1.13825 -1.07786 Alpha occ. eigenvalues -- -1.04848 -0.91959 -0.83596 -0.80920 -0.72667 Alpha occ. eigenvalues -- -0.70170 -0.64979 -0.60575 -0.58493 -0.55592 Alpha occ. eigenvalues -- -0.54246 -0.53478 -0.52391 -0.50968 -0.49376 Alpha occ. eigenvalues -- -0.48298 -0.47787 -0.43688 -0.41394 -0.41141 Alpha occ. eigenvalues -- -0.40263 -0.35446 -0.33570 -0.33381 -0.31669 Alpha occ. eigenvalues -- -0.31142 -0.30667 -0.30437 Alpha virt. eigenvalues -- -0.11481 -0.08585 -0.03486 -0.01351 -0.00048 Alpha virt. eigenvalues -- 0.01926 0.02289 0.02530 0.03565 0.04265 Alpha virt. eigenvalues -- 0.05175 0.06031 0.06720 0.07554 0.07907 Alpha virt. eigenvalues -- 0.09180 0.10621 0.11086 0.12045 0.12081 Alpha virt. eigenvalues -- 0.12286 0.12825 0.13006 0.14206 0.14968 Alpha virt. eigenvalues -- 0.15427 0.16249 0.16420 0.17400 0.17797 Alpha virt. eigenvalues -- 0.17905 0.18613 0.19025 0.19406 0.20053 Alpha virt. eigenvalues -- 0.20697 0.20991 0.21579 0.21638 0.22585 Alpha virt. eigenvalues -- 0.23704 0.24533 0.25004 0.25199 0.25934 Alpha virt. eigenvalues -- 0.26149 0.26282 0.27119 0.27559 0.28002 Alpha virt. eigenvalues -- 0.28388 0.29440 0.29576 0.30206 0.31552 Alpha virt. eigenvalues -- 0.33303 0.33552 0.35457 0.35708 0.37882 Alpha virt. eigenvalues -- 0.39717 0.40712 0.41264 0.41846 0.42866 Alpha virt. eigenvalues -- 0.44248 0.45606 0.45799 0.47793 0.48250 Alpha virt. eigenvalues -- 0.49659 0.51113 0.51445 0.52457 0.53379 Alpha virt. eigenvalues -- 0.53821 0.54802 0.56978 0.57842 0.58109 Alpha virt. eigenvalues -- 0.59253 0.59534 0.60236 0.60664 0.61746 Alpha virt. eigenvalues -- 0.62810 0.65300 0.66532 0.66586 0.67788 Alpha virt. eigenvalues -- 0.68803 0.69444 0.72436 0.73064 0.74217 Alpha virt. eigenvalues -- 0.75332 0.76777 0.78164 0.78744 0.78925 Alpha virt. eigenvalues -- 0.79816 0.80770 0.83071 0.83490 0.85115 Alpha virt. eigenvalues -- 0.87144 0.89283 0.90067 0.91331 0.95821 Alpha virt. eigenvalues -- 0.95982 0.97381 1.00366 1.00904 1.02521 Alpha virt. eigenvalues -- 1.03235 1.04373 1.05095 1.06248 1.06695 Alpha virt. eigenvalues -- 1.09053 1.11298 1.11538 1.12472 1.12562 Alpha virt. eigenvalues -- 1.13473 1.15122 1.16703 1.17823 1.18825 Alpha virt. eigenvalues -- 1.21388 1.21920 1.23476 1.23568 1.24984 Alpha virt. eigenvalues -- 1.27895 1.28593 1.28708 1.30687 1.31302 Alpha virt. eigenvalues -- 1.31758 1.32906 1.33653 1.33688 1.36946 Alpha virt. eigenvalues -- 1.43669 1.46359 1.48073 1.49381 1.50407 Alpha virt. eigenvalues -- 1.53055 1.55817 1.56013 1.57818 1.60068 Alpha virt. eigenvalues -- 1.63038 1.63049 1.63988 1.65675 1.67275 Alpha virt. eigenvalues -- 1.70042 1.71507 1.73944 1.76411 1.77630 Alpha virt. eigenvalues -- 1.80541 1.82497 1.85230 1.85719 1.87415 Alpha virt. eigenvalues -- 1.88998 1.89492 1.91754 1.93645 2.02912 Alpha virt. eigenvalues -- 2.03738 2.04411 2.06963 2.14401 2.17486 Alpha virt. eigenvalues -- 2.19537 2.25804 2.27263 2.31949 2.38123 Alpha virt. eigenvalues -- 2.38881 2.49956 2.53157 2.56507 2.58215 Alpha virt. eigenvalues -- 2.59992 2.59995 2.61506 2.64969 2.67729 Alpha virt. eigenvalues -- 2.70566 2.71777 2.73609 2.74451 2.75333 Alpha virt. eigenvalues -- 2.79802 2.80759 2.82142 2.82889 2.86696 Alpha virt. eigenvalues -- 2.90230 2.90579 2.93874 3.05256 3.06554 Alpha virt. eigenvalues -- 3.06686 3.11600 3.11708 3.15376 3.15888 Alpha virt. eigenvalues -- 3.21561 3.23586 3.24148 3.25929 3.28417 Alpha virt. eigenvalues -- 3.31654 3.34865 3.36292 3.38677 3.42579 Alpha virt. eigenvalues -- 3.43003 3.44188 3.47837 3.49386 3.52347 Alpha virt. eigenvalues -- 3.54088 3.55080 3.56721 3.57926 3.58409 Alpha virt. eigenvalues -- 3.58818 3.60811 3.63506 3.64232 3.73137 Alpha virt. eigenvalues -- 3.74076 3.77306 3.78488 3.78547 3.86584 Alpha virt. eigenvalues -- 3.87592 3.89345 3.90527 3.92769 3.97583 Alpha virt. eigenvalues -- 4.00402 4.08164 4.11904 4.14227 4.30035 Alpha virt. eigenvalues -- 4.42737 4.52245 4.58898 4.63111 4.76700 Alpha virt. eigenvalues -- 4.80118 4.81592 4.82519 4.93994 4.99931 Alpha virt. eigenvalues -- 5.01133 5.03006 5.03352 5.04750 5.09965 Alpha virt. eigenvalues -- 5.24208 5.28305 5.47522 5.49863 5.52951 Alpha virt. eigenvalues -- 5.84115 5.98972 6.12089 6.32910 6.70939 Alpha virt. eigenvalues -- 6.72734 6.72908 6.78660 6.80310 6.83380 Alpha virt. eigenvalues -- 6.86605 6.90997 6.93917 6.94676 6.99777 Alpha virt. eigenvalues -- 7.03325 7.05916 7.15396 7.16304 7.22288 Alpha virt. eigenvalues -- 7.25502 7.28079 7.30570 7.36122 23.65081 Alpha virt. eigenvalues -- 23.93822 23.98785 24.06843 24.09975 24.15986 Alpha virt. eigenvalues -- 24.18749 35.55232 49.91606 49.93638 50.03543 Alpha virt. eigenvalues -- 50.04977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.887915 0.238138 -3.733472 -1.245951 -0.729804 0.668822 2 C 0.238138 14.277542 -4.183232 -2.303006 -0.337679 -0.641130 3 C -3.733472 -4.183232 15.886728 -0.114843 -1.211536 -1.107674 4 C -1.245951 -2.303006 -0.114843 9.103323 0.429293 0.214741 5 C -0.729804 -0.337679 -1.211536 0.429293 8.422463 -0.220930 6 C 0.668822 -0.641130 -1.107674 0.214741 -0.220930 6.965085 7 H -0.057562 0.015774 -0.002763 0.030550 -0.086102 0.439713 8 H 0.032851 -0.018534 0.009014 -0.072803 0.456277 -0.066734 9 C 0.310567 -0.796574 0.357952 -0.628566 -0.268316 -0.064000 10 O -0.003886 0.134015 -0.287220 0.311265 0.072191 0.000845 11 H 0.000421 -0.018625 0.014876 -0.089545 0.004437 0.004153 12 O -0.002771 0.051476 0.038132 -0.063598 -0.128072 0.083389 13 H 0.006006 -0.082982 0.516443 -0.087487 -0.002994 -0.001837 14 N -0.245578 -0.048338 0.336347 -0.089083 0.068762 -0.034079 15 O 0.348730 -0.418974 -0.181133 0.067534 0.015649 0.123284 16 O 0.052694 -0.535066 0.258566 0.184427 -0.037421 0.006974 17 H 0.513836 -0.099551 -0.017111 0.008186 0.011182 -0.063795 7 8 9 10 11 12 1 C -0.057562 0.032851 0.310567 -0.003886 0.000421 -0.002771 2 C 0.015774 -0.018534 -0.796574 0.134015 -0.018625 0.051476 3 C -0.002763 0.009014 0.357952 -0.287220 0.014876 0.038132 4 C 0.030550 -0.072803 -0.628566 0.311265 -0.089545 -0.063598 5 C -0.086102 0.456277 -0.268316 0.072191 0.004437 -0.128072 6 C 0.439713 -0.066734 -0.064000 0.000845 0.004153 0.083389 7 H 0.561895 -0.004692 0.002757 0.000039 -0.000001 0.000032 8 H -0.004692 0.518209 0.002859 0.000380 -0.000068 0.005150 9 C 0.002757 0.002859 5.993527 -0.001300 0.083806 0.328091 10 O 0.000039 0.000380 -0.001300 8.036505 0.233091 -0.077823 11 H -0.000001 -0.000068 0.083806 0.233091 0.435112 0.016178 12 O 0.000032 0.005150 0.328091 -0.077823 0.016178 8.246455 13 H 0.000074 -0.000247 -0.001360 0.010257 -0.000554 0.000328 14 N -0.000255 0.000356 -0.018543 -0.000715 -0.000035 0.000053 15 O 0.000138 -0.000014 0.006213 -0.000110 0.000001 0.000015 16 O 0.000048 0.000009 0.023757 -0.000620 -0.000030 0.000014 17 H -0.004859 -0.000262 0.001685 -0.000015 -0.000000 0.000003 13 14 15 16 17 1 C 0.006006 -0.245578 0.348730 0.052694 0.513836 2 C -0.082982 -0.048338 -0.418974 -0.535066 -0.099551 3 C 0.516443 0.336347 -0.181133 0.258566 -0.017111 4 C -0.087487 -0.089083 0.067534 0.184427 0.008186 5 C -0.002994 0.068762 0.015649 -0.037421 0.011182 6 C -0.001837 -0.034079 0.123284 0.006974 -0.063795 7 H 0.000074 -0.000255 0.000138 0.000048 -0.004859 8 H -0.000247 0.000356 -0.000014 0.000009 -0.000262 9 C -0.001360 -0.018543 0.006213 0.023757 0.001685 10 O 0.010257 -0.000715 -0.000110 -0.000620 -0.000015 11 H -0.000554 -0.000035 0.000001 -0.000030 -0.000000 12 O 0.000328 0.000053 0.000015 0.000014 0.000003 13 H 0.475806 -0.009211 0.000903 0.007038 -0.000206 14 N -0.009211 6.301504 0.404216 0.416514 -0.008507 15 O 0.000903 0.404216 7.825756 -0.053394 0.003653 16 O 0.007038 0.416514 -0.053394 7.808019 0.000337 17 H -0.000206 -0.008507 0.003653 0.000337 0.509509 Mulliken charges: 1 1 C -0.040956 2 C 0.766748 3 C -0.579073 4 C 0.345564 5 C -0.457400 6 C -0.306827 7 H 0.105216 8 H 0.138251 9 C 0.667445 10 O -0.426897 11 H 0.316781 12 O -0.497050 13 H 0.170024 14 N -0.073408 15 O -0.142468 16 O -0.131866 17 H 0.145917 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.104961 2 C 0.766748 3 C -0.409050 4 C 0.345564 5 C -0.319150 6 C -0.201611 9 C 0.667445 10 O -0.110116 12 O -0.497050 14 N -0.073408 15 O -0.142468 16 O -0.131866 Electronic spatial extent (au): = 2215.7602 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1669 Y= -1.7903 Z= -0.0000 Tot= 2.8108 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.3864 YY= -61.4564 ZZ= -68.0270 XY= 11.6160 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.4298 YY= 9.5002 ZZ= 2.9296 XY= 11.6160 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.3382 YYY= -7.0512 ZZZ= -0.0000 XYY= 21.6562 XXY= 19.2211 XXZ= -0.0000 XZZ= -2.2764 YZZ= 8.6147 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2230.9413 YYYY= -666.3270 ZZZZ= -68.3353 XXXY= 167.4087 XXXZ= -0.0000 YYYX= 60.2482 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -391.0372 XXZZ= -326.6253 YYZZ= -141.8052 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.9543 N-N= 6.588814677076D+02 E-N=-2.782220810254D+03 KE= 6.233061485544D+02 Symmetry A' KE= 5.995741076423D+02 Symmetry A" KE= 2.373204091208D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C7H5N1O4\ESSELMAN\23-May- 2025\0\\#N B3LYP/6-311+G(2d,p) NMR\\C7H5O4N m-nitrobenzoic acid 1\\0,1 \C\C,1,1.388844584\C,2,1.385886653,1,122.2722417\C,3,1.393324107,2,118 .497434,1,0.,0\C,4,1.397095333,3,120.0430109,2,0.,0\C,1,1.389505601,2, 118.6787773,3,0.,0\H,6,1.082404432,1,119.7351072,2,180.,0\H,5,1.082191 155,6,121.0931734,1,180.,0\C,4,1.489383067,5,118.1239718,6,180.,0\O,9, 1.352045052,4,112.9713019,5,180.,0\H,10,0.969786297,9,106.7834584,4,18 0.,0\O,9,1.206293712,4,124.4158342,5,0.,0\H,3,1.079284259,4,121.475766 4,5,180.,0\N,2,1.477537328,1,118.9275438,6,180.,0\O,14,1.224653635,2,1 17.5147759,1,0.,0\O,14,1.223945463,2,117.6257643,1,180.,0\H,1,1.080546 02,2,119.5079222,3,180.,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-625 .5260355\RMSD=7.192e-09\Dipole=0.8911668,0.,-0.654785\Quadrupole=-10.1 684254,2.1780935,7.990332,0.,7.6555533,0.\PG=CS [SG(C7H5N1O4)]\\@ The archive entry for this job was punched. GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH THE MINUTES ARE KEPT AND THE HOURS ARE LOST. Job cpu time: 0 days 0 hours 16 minutes 47.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 6.4 seconds. File lengths (MBytes): RWF= 76 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Fri May 23 21:33:47 2025.