Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/608911/Gau-5055.inp" -scrdir="/scratch/webmo-5066/608911/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5056. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 3-Mar-2019 ****************************************** --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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; ------- C7H7O3N ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 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 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 N 6 B10 5 A9 4 D8 0 O 11 B11 6 A10 5 D9 0 O 11 B12 6 A11 5 D10 0 H 5 B13 4 A12 3 D11 0 H 4 B14 5 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.42338 B2 1.35459 B3 1.40738 B4 1.38392 B5 1.39882 B6 1.39219 B7 1.40424 B8 1.08325 B9 1.08313 B10 1.4617 B11 1.23272 B12 1.23322 B13 1.08295 B14 1.08487 B15 1.09081 B16 1.09702 B17 1.09702 A1 118.81925 A2 115.48479 A3 120.28279 A4 119.15054 A5 121.32194 A6 119.96225 A7 121.05384 A8 121.08956 A9 119.37528 A10 117.77417 A11 117.85218 A12 121.41493 A13 121.22486 A14 105.70826 A15 111.35254 A16 111.35254 D1 180. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 0. D10 180. D11 180. D12 180. D13 180. D14 -61.26238 D15 61.26238 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.423383 3 6 0 1.186814 0.000000 2.076359 4 6 0 1.104955 0.000000 3.481359 5 6 0 2.257423 0.000000 4.247558 6 6 0 3.501200 0.000000 3.607460 7 6 0 3.600489 0.000000 2.218814 8 6 0 2.442113 0.000000 1.446990 9 1 0 2.525710 0.000000 0.366969 10 1 0 4.580257 0.000000 1.757039 11 7 0 4.721602 0.000000 4.411938 12 8 0 4.600917 0.000000 5.638738 13 8 0 5.802740 0.000000 3.818676 14 1 0 2.215807 0.000000 5.329710 15 1 0 0.122994 0.000000 3.942554 16 1 0 -1.050076 0.000000 -0.295326 17 1 0 0.491241 0.895873 -0.399431 18 1 0 0.491241 -0.895873 -0.399431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423383 0.000000 3 C 2.391609 1.354587 0.000000 4 C 3.652504 2.335850 1.407384 0.000000 5 C 4.810167 3.615512 2.420808 1.383923 0.000000 6 C 5.027143 4.126572 2.775004 2.399561 1.398823 7 C 4.229262 3.687307 2.417875 2.796733 2.433029 8 C 2.838608 2.442227 1.404236 2.434471 2.806651 9 H 2.552230 2.737740 2.171326 3.423153 3.889852 10 H 4.905705 4.592394 3.408433 3.879562 3.405619 11 N 6.462099 5.587933 4.236704 3.734450 2.469656 12 O 7.277624 6.240005 4.934232 4.108045 2.725316 13 O 6.946516 6.277677 4.933806 4.709880 3.571164 14 H 5.771967 4.491012 3.412201 2.156477 1.082951 15 H 3.944472 2.522172 2.148115 1.084872 2.156111 16 H 1.090815 2.014105 3.260148 4.348277 5.619372 17 H 1.097019 2.089630 2.723223 4.029859 5.051385 18 H 1.097019 2.089630 2.723223 4.029859 5.051385 6 7 8 9 10 6 C 0.000000 7 C 1.392191 0.000000 8 C 2.406095 1.391958 0.000000 9 H 3.384134 2.141140 1.083252 0.000000 10 H 2.142060 1.083135 2.160507 2.480616 0.000000 11 N 1.461701 2.463065 3.739918 4.602578 2.658659 12 O 2.309864 3.563248 4.714996 5.665513 3.881754 13 O 2.311212 2.722034 4.113236 4.759538 2.396833 14 H 2.149042 3.405146 3.889309 4.972407 4.284226 15 H 3.394784 3.881269 3.406780 4.307882 4.964238 16 H 5.995485 5.286649 3.902698 3.636603 5.992733 17 H 5.090934 4.162357 2.831565 2.351387 4.708822 18 H 5.090934 4.162357 2.831565 2.351387 4.708822 11 12 13 14 15 11 N 0.000000 12 O 1.232722 0.000000 13 O 1.233215 2.181056 0.000000 14 H 2.668579 2.405046 3.892212 0.000000 15 H 4.622501 4.788406 5.681097 2.510790 0.000000 16 H 7.447859 8.194317 7.992878 6.504385 4.397240 17 H 6.468989 7.358771 6.841567 6.049774 4.448710 18 H 6.468989 7.358771 6.841567 6.049774 4.448710 16 17 18 16 H 0.000000 17 H 1.785800 0.000000 18 H 1.785800 1.791746 0.000000 Stoichiometry C7H7NO3 Framework group CS[SG(C7H5NO3),X(H2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544306 -3.863258 0.000000 2 8 0 0.551786 -2.955183 0.000000 3 6 0 0.297466 -1.624684 0.000000 4 6 0 1.431627 -0.791373 0.000000 5 6 0 1.286407 0.584910 0.000000 6 6 0 -0.000000 1.134331 0.000000 7 6 0 -1.132686 0.324876 0.000000 8 6 0 -0.988029 -1.059545 0.000000 9 1 0 -1.873044 -1.684191 0.000000 10 1 0 -2.113343 0.784759 0.000000 11 7 0 -0.159082 2.587349 0.000000 12 8 0 0.862623 3.277075 0.000000 13 8 0 -1.305664 3.041408 0.000000 14 1 0 2.146280 1.243243 0.000000 15 1 0 2.413236 -1.253315 0.000000 16 1 0 -0.101809 -4.860290 0.000000 17 1 0 -1.165289 -3.739797 0.895873 18 1 0 -1.165289 -3.739797 -0.895873 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5323433 0.5840981 0.5028316 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 133 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 179 basis functions, 336 primitive gaussians, 179 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.2185467206 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+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= 179 RedAO= T EigKep= 4.23D-04 NBF= 133 46 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 133 46 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") Virtual (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -551.275877923 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 179 NBasis= 179 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 179 NOA= 40 NOB= 40 NVA= 139 NVB= 139 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 18 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= 1.85D-13 3.33D-08 XBig12= 2.33D+01 1.82D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.85D-13 3.33D-08 XBig12= 9.27D-02 2.19D-01. 3 vectors produced by pass 2 Test12= 1.85D-13 3.33D-08 XBig12= 5.65D-04 7.90D-03. 3 vectors produced by pass 3 Test12= 1.85D-13 3.33D-08 XBig12= 1.24D-06 3.89D-04. 3 vectors produced by pass 4 Test12= 1.85D-13 3.33D-08 XBig12= 4.21D-09 1.86D-05. 3 vectors produced by pass 5 Test12= 1.85D-13 3.33D-08 XBig12= 1.12D-11 8.77D-07. InvSVY: IOpt=1 It= 1 EMax= 1.39D-16 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 136.7929 Anisotropy = 66.4623 XX= 146.9477 YX= 33.5797 ZX= -0.0000 XY= 36.8088 YY= 144.8342 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 118.5968 Eigenvalues: 110.6808 118.5968 181.1011 2 O Isotropic = 221.2879 Anisotropy = 109.7150 XX= 153.0297 YX= -74.3691 ZX= -0.0000 XY= -36.7689 YY= 216.4028 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 294.4312 Eigenvalues: 120.7479 248.6846 294.4312 3 C Isotropic = 34.3396 Anisotropy = 134.1462 XX= 20.2499 YX= 5.9745 ZX= -0.0000 XY= -0.3323 YY= -41.0015 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 123.7704 Eigenvalues: -41.1311 20.3796 123.7704 4 C Isotropic = 77.9892 Anisotropy = 134.0080 XX= 12.1992 YX= 20.7436 ZX= -0.0000 XY= 19.1689 YY= 54.4404 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 167.3279 Eigenvalues: 4.2624 62.3772 167.3279 5 C Isotropic = 69.4056 Anisotropy = 168.3619 XX= -2.3243 YX= -14.0876 ZX= -0.0000 XY= -34.2476 YY= 28.8942 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 181.6468 Eigenvalues: -15.4852 42.0552 181.6468 6 C Isotropic = 54.3271 Anisotropy = 98.9397 XX= 48.1587 YX= 6.3430 ZX= -0.0000 XY= 8.1543 YY= -5.4644 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 120.2868 Eigenvalues: -6.4269 49.1213 120.2868 7 C Isotropic = 68.8093 Anisotropy = 169.4185 XX= -9.2387 YX= 7.5873 ZX= -0.0000 XY= 29.6876 YY= 33.9116 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 181.7549 Eigenvalues: -16.1739 40.8468 181.7549 8 C Isotropic = 86.5855 Anisotropy = 141.6767 XX= 26.3711 YX= -18.6050 ZX= -0.0000 XY= -31.1591 YY= 52.3488 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 181.0366 Eigenvalues: 11.2917 67.4282 181.0366 9 H Isotropic = 25.7818 Anisotropy = 7.2294 XX= 27.0062 YX= -2.2829 ZX= 0.0000 XY= -2.3993 YY= 29.0769 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.2622 Eigenvalues: 21.2622 25.4817 30.6014 10 H Isotropic = 24.0367 Anisotropy = 5.5026 XX= 24.3285 YX= -0.0155 ZX= 0.0000 XY= 0.6314 YY= 27.6770 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 20.1045 Eigenvalues: 20.1045 24.3004 27.7051 11 N Isotropic = -109.4832 Anisotropy = 265.6506 XX= -155.7791 YX= 9.5071 ZX= -0.0000 XY= 9.0827 YY= -240.2877 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 67.6172 Eigenvalues: -241.2980 -154.7689 67.6172 12 O Isotropic = -259.8009 Anisotropy = 695.2113 XX= -561.7640 YX= 43.4794 ZX= -0.0000 XY= -176.5593 YY= -421.3120 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 203.6733 Eigenvalues: -588.2812 -394.7948 203.6733 13 O Isotropic = -256.9035 Anisotropy = 690.0849 XX= -575.6195 YX= -82.0299 ZX= -0.0000 XY= 137.7016 YY= -398.2441 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 203.1531 Eigenvalues: -579.8853 -393.9783 203.1531 14 H Isotropic = 24.0716 Anisotropy = 5.1396 XX= 24.7778 YX= -0.4269 ZX= -0.0000 XY= -1.1346 YY= 27.2739 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 20.1631 Eigenvalues: 20.1631 24.5537 27.4980 15 H Isotropic = 25.4684 Anisotropy = 5.8773 XX= 26.5702 YX= 1.7713 ZX= -0.0000 XY= 1.6986 YY= 28.3178 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.5171 Eigenvalues: 21.5171 25.5015 29.3865 16 H Isotropic = 28.1690 Anisotropy = 7.6660 XX= 27.3536 YX= 1.9951 ZX= 0.0000 XY= -0.2633 YY= 33.1531 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 24.0002 Eigenvalues: 24.0002 27.2271 33.2797 17 H Isotropic = 28.5698 Anisotropy = 7.8386 XX= 29.6455 YX= 1.6567 ZX= -3.3811 XY= 3.2115 YY= 28.5270 ZY= -2.2068 XZ= -2.6206 YZ= -2.1989 ZZ= 27.5370 Eigenvalues: 25.3136 26.6003 33.7956 18 H Isotropic = 28.5698 Anisotropy = 7.8386 XX= 29.6455 YX= 1.6567 ZX= 3.3811 XY= 3.2115 YY= 28.5270 ZY= 2.2068 XZ= 2.6206 YZ= 2.1989 ZZ= 27.5370 Eigenvalues: 25.3136 26.6003 33.7956 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") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20525 -19.17165 -19.17136 -14.56389 -10.27923 Alpha occ. eigenvalues -- -10.26132 -10.24471 -10.22171 -10.21928 -10.21521 Alpha occ. eigenvalues -- -10.21076 -1.21431 -1.09191 -1.04098 -0.88721 Alpha occ. eigenvalues -- -0.80657 -0.77744 -0.74133 -0.67770 -0.63802 Alpha occ. eigenvalues -- -0.59318 -0.56283 -0.53814 -0.52313 -0.51643 Alpha occ. eigenvalues -- -0.49106 -0.48985 -0.47290 -0.45123 -0.43899 Alpha occ. eigenvalues -- -0.42806 -0.40212 -0.38596 -0.35069 -0.34621 Alpha occ. eigenvalues -- -0.30147 -0.30000 -0.28220 -0.27814 -0.24844 Alpha virt. eigenvalues -- -0.07939 -0.02535 0.01425 0.07479 0.09014 Alpha virt. eigenvalues -- 0.11115 0.13499 0.13891 0.14696 0.15201 Alpha virt. eigenvalues -- 0.15934 0.19262 0.19477 0.23025 0.27074 Alpha virt. eigenvalues -- 0.27859 0.28120 0.31828 0.35872 0.38154 Alpha virt. eigenvalues -- 0.46157 0.48869 0.49291 0.50853 0.52282 Alpha virt. eigenvalues -- 0.53018 0.53563 0.55156 0.56670 0.57362 Alpha virt. eigenvalues -- 0.58320 0.58556 0.60095 0.63853 0.64707 Alpha virt. eigenvalues -- 0.66142 0.71071 0.72038 0.73172 0.77221 Alpha virt. eigenvalues -- 0.78077 0.79806 0.81722 0.82579 0.82837 Alpha virt. eigenvalues -- 0.83911 0.84857 0.87437 0.90861 0.91382 Alpha virt. eigenvalues -- 0.92519 0.95517 0.96136 0.98185 0.98651 Alpha virt. eigenvalues -- 1.00063 1.00746 1.03342 1.06908 1.07819 Alpha virt. eigenvalues -- 1.13736 1.15808 1.19292 1.21686 1.23185 Alpha virt. eigenvalues -- 1.25724 1.28079 1.34681 1.34959 1.35845 Alpha virt. eigenvalues -- 1.38845 1.42210 1.42576 1.43501 1.47276 Alpha virt. eigenvalues -- 1.47935 1.50273 1.52555 1.65185 1.70330 Alpha virt. eigenvalues -- 1.71825 1.73198 1.75718 1.78637 1.80709 Alpha virt. eigenvalues -- 1.81542 1.83247 1.87381 1.88770 1.93579 Alpha virt. eigenvalues -- 1.95300 1.95555 1.97944 1.97965 2.05033 Alpha virt. eigenvalues -- 2.05692 2.07446 2.07953 2.11543 2.12963 Alpha virt. eigenvalues -- 2.14249 2.15194 2.20247 2.22436 2.23238 Alpha virt. eigenvalues -- 2.28328 2.31591 2.32688 2.39257 2.47355 Alpha virt. eigenvalues -- 2.50155 2.53569 2.53598 2.59531 2.60280 Alpha virt. eigenvalues -- 2.66817 2.71231 2.72764 2.74995 2.77198 Alpha virt. eigenvalues -- 2.82295 2.89866 2.91462 2.95537 3.06410 Alpha virt. eigenvalues -- 3.08180 3.21319 3.42165 3.73011 3.90566 Alpha virt. eigenvalues -- 3.97689 4.02299 4.08522 4.09402 4.20271 Alpha virt. eigenvalues -- 4.29391 4.34073 4.45677 4.75459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904469 0.240827 -0.042279 0.004421 -0.000123 -0.000010 2 O 0.240827 8.179663 0.294089 -0.055549 0.003170 0.000064 3 C -0.042279 0.294089 4.502950 0.526401 -0.017666 -0.038977 4 C 0.004421 -0.055549 0.526401 5.013866 0.490941 -0.021220 5 C -0.000123 0.003170 -0.017666 0.490941 5.031860 0.488365 6 C -0.000010 0.000064 -0.038977 -0.021220 0.488365 4.891338 7 C 0.000267 0.003984 -0.003179 -0.035421 -0.092185 0.495290 8 C -0.006366 -0.061295 0.458379 -0.063022 -0.037060 -0.019622 9 H 0.006345 -0.007631 -0.044058 0.004361 0.000603 0.003128 10 H -0.000005 -0.000037 0.002892 0.000139 0.006017 -0.025659 11 N -0.000000 0.000000 0.000010 0.003978 -0.040237 0.178371 12 O 0.000000 -0.000000 -0.000014 0.001257 0.001917 -0.099763 13 O 0.000000 -0.000000 -0.000010 -0.000022 0.007134 -0.100281 14 H 0.000002 -0.000044 0.003760 -0.037563 0.347731 -0.027969 15 H -0.000204 -0.000035 -0.035133 0.350408 -0.039236 0.003516 16 H 0.387022 -0.032459 0.003101 -0.000098 0.000004 -0.000000 17 H 0.364819 -0.033932 -0.004662 -0.000000 0.000003 -0.000003 18 H 0.364819 -0.033932 -0.004662 -0.000000 0.000003 -0.000003 7 8 9 10 11 12 1 C 0.000267 -0.006366 0.006345 -0.000005 -0.000000 0.000000 2 O 0.003984 -0.061295 -0.007631 -0.000037 0.000000 -0.000000 3 C -0.003179 0.458379 -0.044058 0.002892 0.000010 -0.000014 4 C -0.035421 -0.063022 0.004361 0.000139 0.003978 0.001257 5 C -0.092185 -0.037060 0.000603 0.006017 -0.040237 0.001917 6 C 0.495290 -0.019622 0.003128 -0.025659 0.178371 -0.099763 7 C 5.052666 0.451204 -0.035210 0.344438 -0.040076 0.007325 8 C 0.451204 5.139350 0.356891 -0.035522 0.004294 -0.000026 9 H -0.035210 0.356891 0.568844 -0.004782 -0.000074 0.000001 10 H 0.344438 -0.035522 -0.004782 0.521916 -0.012241 0.000175 11 N -0.040076 0.004294 -0.000074 -0.012241 5.951946 0.296127 12 O 0.007325 -0.000026 0.000001 0.000175 0.296127 8.281961 13 O 0.001758 0.001259 -0.000001 0.018717 0.296642 -0.104321 14 H 0.006347 -0.000103 0.000013 -0.000148 -0.012064 0.017835 15 H 0.000047 0.007251 -0.000144 0.000012 -0.000059 0.000002 16 H 0.000001 0.000195 -0.000101 -0.000000 -0.000000 0.000000 17 H -0.000126 0.004385 0.001695 0.000001 0.000000 0.000000 18 H -0.000126 0.004385 0.001695 0.000001 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000002 -0.000204 0.387022 0.364819 0.364819 2 O -0.000000 -0.000044 -0.000035 -0.032459 -0.033932 -0.033932 3 C -0.000010 0.003760 -0.035133 0.003101 -0.004662 -0.004662 4 C -0.000022 -0.037563 0.350408 -0.000098 -0.000000 -0.000000 5 C 0.007134 0.347731 -0.039236 0.000004 0.000003 0.000003 6 C -0.100281 -0.027969 0.003516 -0.000000 -0.000003 -0.000003 7 C 0.001758 0.006347 0.000047 0.000001 -0.000126 -0.000126 8 C 0.001259 -0.000103 0.007251 0.000195 0.004385 0.004385 9 H -0.000001 0.000013 -0.000144 -0.000101 0.001695 0.001695 10 H 0.018717 -0.000148 0.000012 -0.000000 0.000001 0.000001 11 N 0.296642 -0.012064 -0.000059 -0.000000 0.000000 0.000000 12 O -0.104321 0.017835 0.000002 0.000000 0.000000 0.000000 13 O 8.284004 0.000157 0.000001 0.000000 0.000000 0.000000 14 H 0.000157 0.523509 -0.005331 -0.000000 -0.000000 -0.000000 15 H 0.000001 -0.005331 0.562207 -0.000029 0.000027 0.000027 16 H 0.000000 -0.000000 -0.000029 0.521920 -0.030326 -0.030326 17 H 0.000000 -0.000000 0.000027 -0.030326 0.582329 -0.046241 18 H 0.000000 -0.000000 0.000027 -0.030326 -0.046241 0.582329 Mulliken charges: 1 1 C -0.224007 2 O -0.496881 3 C 0.399060 4 C -0.182875 5 C -0.151240 6 C 0.273436 7 C -0.157004 8 C -0.204577 9 H 0.148426 10 H 0.184085 11 N 0.373383 12 O -0.402475 13 O -0.405037 14 H 0.183869 15 H 0.156675 16 H 0.181098 17 H 0.162032 18 H 0.162032 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.281154 2 O -0.496881 3 C 0.399060 4 C -0.026199 5 C 0.032629 6 C 0.273436 7 C 0.027082 8 C -0.056151 11 N 0.373383 12 O -0.402475 13 O -0.405037 Electronic spatial extent (au): = 2084.7757 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6868 Y= -5.9619 Z= -0.0000 Tot= 6.0013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.2835 YY= -68.2854 ZZ= -63.0075 XY= 5.8027 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2419 YY= -4.7599 ZZ= 0.5180 XY= 5.8027 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.3961 YYY= -94.3896 ZZZ= -0.0000 XYY= -12.4303 XXY= -6.4576 XXZ= 0.0000 XZZ= -1.1902 YZZ= 6.9990 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -392.1247 YYYY= -2060.3842 ZZZZ= -64.8220 XXXY= 7.4610 XXXZ= -0.0000 YYYX= 56.8424 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -439.5242 XXZZ= -85.4637 YYZZ= -347.3059 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 1.1564 N-N= 5.822185467206D+02 E-N=-2.450700389493D+03 KE= 5.463353550585D+02 Symmetry A' KE= 5.245144993457D+02 Symmetry A" KE= 2.182085571285D+01 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C7H7N1O3\AVANAARTSEN\03-Mar-2 019\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C7H7O3N\\0,1\C\O,1,1.4 23382548\C,2,1.354587115,1,118.8192493\C,3,1.407383529,2,115.4847877,1 ,180.,0\C,4,1.383923316,3,120.2827942,2,180.,0\C,5,1.398823221,4,119.1 505375,3,0.,0\C,6,1.39219071,5,121.321943,4,0.,0\C,3,1.404236264,4,119 .9622543,5,0.,0\H,8,1.083251668,3,121.0538393,4,180.,0\H,7,1.083134583 ,8,121.0895579,3,180.,0\N,6,1.461700513,5,119.3752758,4,180.,0\O,11,1. 232721811,6,117.7741671,5,0.,0\O,11,1.233215252,6,117.8521839,5,180.,0 \H,5,1.082951483,4,121.4149277,3,180.,0\H,4,1.084871716,5,121.2248615, 6,180.,0\H,1,1.09081456,2,105.7082646,3,180.,0\H,1,1.097019114,2,111.3 52543,3,-61.26238164,0\H,1,1.097019114,2,111.352543,3,61.26238164,0\\V ersion=ES64L-G16RevB.01\State=1-A'\HF=-551.2758779\RMSD=6.426e-09\Dipo le=-1.6338701,0.,-1.7044916\Quadrupole=-5.0538366,0.3850983,4.6687382, 0.,-2.4855553,0.\PG=CS [SG(C7H5N1O3),X(H2)]\\@ WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978 Job cpu time: 0 days 0 hours 2 minutes 14.9 seconds. Elapsed time: 0 days 0 hours 2 minutes 14.8 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 3 17:52:39 2019.