Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/608910/Gau-26959.inp" -scrdir="/scratch/webmo-5066/608910/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26960. 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 N 7 B9 8 A8 3 D7 0 O 10 B10 7 A9 8 D8 0 O 10 B11 7 A10 8 D9 0 H 6 B12 5 A11 4 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 1.42087 B2 1.35986 B3 1.40202 B4 1.39877 B5 1.39025 B6 1.39587 B7 1.40107 B8 1.08227 B9 1.47502 B10 1.23068 B11 1.23039 B12 1.08194 B13 1.08599 B14 1.0837 B15 1.09101 B16 1.09773 B17 1.09773 A1 118.49403 A2 124.84852 A3 119.86443 A4 121.22634 A5 117.62219 A6 119.73578 A7 120.40322 A8 118.32626 A9 117.56075 A10 117.83351 A11 122.3561 A12 119.16676 A13 119.38083 A14 105.7627 A15 111.49763 A16 111.49763 D1 0. 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 -61.27392 D15 61.27392 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 1.420868 3 6 0 1.195135 0.000000 2.069612 4 6 0 2.448125 0.000000 1.440589 5 6 0 3.614838 0.000000 2.212178 6 6 0 3.560214 0.000000 3.601351 7 6 0 2.298968 0.000000 4.199437 8 6 0 1.119896 0.000000 3.468662 9 1 0 0.158385 0.000000 3.965464 10 7 0 2.209847 0.000000 5.671758 11 8 0 3.264474 0.000000 6.306060 12 8 0 1.089078 0.000000 6.179445 13 1 0 4.450711 0.000000 4.215844 14 1 0 4.579385 0.000000 1.713163 15 1 0 2.525556 0.000000 0.359662 16 1 0 -1.049986 0.000000 -0.296378 17 1 0 0.490889 0.895659 -0.402276 18 1 0 0.490889 -0.895659 -0.402276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420868 0.000000 3 C 2.389904 1.359859 0.000000 4 C 2.840530 2.448205 1.402018 0.000000 5 C 4.238017 3.700436 2.423900 1.398774 0.000000 6 C 5.064075 4.174881 2.817770 2.430152 1.390247 7 C 4.787539 3.606342 2.398876 2.762878 2.383425 8 C 3.644966 2.334015 1.401072 2.424309 2.793472 9 H 3.968625 2.549520 2.160811 3.408505 3.875704 10 N 6.087057 4.790980 3.742339 4.237873 3.733991 11 O 7.100928 5.875533 4.714834 4.933481 4.108846 12 O 6.274681 4.881613 4.111201 4.929885 4.703049 13 H 6.130430 5.255542 3.899370 3.422337 2.171027 14 H 4.889345 4.588704 3.402971 2.148620 1.085987 15 H 2.551037 2.739451 2.166552 1.083696 2.149035 16 H 1.091013 2.012810 3.261667 3.905615 5.296549 17 H 1.097726 2.089744 2.721837 2.833571 4.170927 18 H 1.097726 2.089744 2.721837 2.833571 4.170927 6 7 8 9 10 6 C 0.000000 7 C 1.395869 0.000000 8 C 2.443923 1.387171 0.000000 9 H 3.421260 2.153332 1.082273 0.000000 10 N 2.471856 1.475015 2.457972 2.668321 0.000000 11 O 2.720829 2.317339 3.556690 3.889239 1.230681 12 O 3.571146 2.320401 2.710958 2.401646 1.230395 13 H 1.081936 2.151805 3.413592 4.299622 2.672293 14 H 2.145686 3.373702 3.879413 4.961663 4.613587 15 H 3.402803 3.846455 3.412002 4.313386 5.321469 16 H 6.037072 5.606054 4.345562 4.429837 6.800379 17 H 5.123670 5.024651 4.022687 4.471008 6.375806 18 H 5.123670 5.024651 4.022687 4.471008 6.375806 11 12 13 14 15 11 O 0.000000 12 O 2.179078 0.000000 13 H 2.403364 3.893110 0.000000 14 H 4.777415 5.668326 2.505987 0.000000 15 H 5.992132 5.994442 4.310031 2.459712 0.000000 16 H 7.887125 6.819961 7.114619 5.977296 3.635228 17 H 7.314147 6.669264 6.148937 4.689679 2.350026 18 H 7.314147 6.669264 6.148937 4.689679 2.350026 16 17 18 16 H 0.000000 17 H 1.785417 0.000000 18 H 1.785417 1.791318 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 3.640185 0.934149 0.000000 2 8 0 2.267464 1.300895 0.000000 3 6 0 1.332222 0.313708 0.000000 4 6 0 1.616516 -1.059184 -0.000000 5 6 0 0.569927 -1.987204 -0.000000 6 6 0 -0.758074 -1.575866 -0.000000 7 6 0 -1.010348 -0.202983 -0.000000 8 6 0 -0.000000 0.747512 0.000000 9 1 0 -0.231788 1.804673 0.000000 10 7 0 -2.409775 0.263144 -0.000000 11 8 0 -3.294797 -0.592024 -0.000000 12 8 0 -2.610972 1.476977 0.000000 13 1 0 -1.581594 -2.277578 -0.000000 14 1 0 0.803070 -3.047870 -0.000000 15 1 0 2.640829 -1.412993 -0.000000 16 1 0 4.197536 1.872056 0.000000 17 1 0 3.902124 0.356061 0.895659 18 1 0 3.902124 0.356061 -0.895659 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5309800 0.6795648 0.5375666 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 585.2508742864 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= 4.47D-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) = -551.272780286 A.U. after 15 cycles NFock= 15 Conv=0.59D-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= 2.16D+01 1.70D+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= 9.06D-02 2.07D-01. 3 vectors produced by pass 2 Test12= 1.85D-13 3.33D-08 XBig12= 5.58D-04 7.40D-03. 3 vectors produced by pass 3 Test12= 1.85D-13 3.33D-08 XBig12= 1.39D-06 3.76D-04. 3 vectors produced by pass 4 Test12= 1.85D-13 3.33D-08 XBig12= 5.07D-09 2.55D-05. 3 vectors produced by pass 5 Test12= 1.85D-13 3.33D-08 XBig12= 1.48D-11 9.13D-07. 2 vectors produced by pass 6 Test12= 1.85D-13 3.33D-08 XBig12= 2.59D-14 4.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-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 = 136.8139 Anisotropy = 66.1964 XX= 178.6366 YX= -14.3657 ZX= 0.0000 XY= -10.7140 YY= 112.8195 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 118.9855 Eigenvalues: 110.5113 118.9855 180.9448 2 O Isotropic = 231.6247 Anisotropy = 90.0075 XX= 162.9325 YX= 31.4548 ZX= 0.0000 XY= 70.0629 YY= 240.3119 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 291.6296 Eigenvalues: 137.7993 265.4450 291.6296 3 C Isotropic = 38.1326 Anisotropy = 124.7507 XX= -9.0029 YX= -21.4610 ZX= -0.0000 XY= -30.0087 YY= 2.1011 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 121.2998 Eigenvalues: -29.7778 22.8760 121.2998 4 C Isotropic = 80.7309 Anisotropy = 153.2824 XX= 6.2486 YX= 31.2627 ZX= -0.0000 XY= 11.5983 YY= 53.0250 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 182.9192 Eigenvalues: -2.0850 61.3586 182.9192 5 C Isotropic = 66.4713 Anisotropy = 165.3874 XX= 47.2453 YX= 12.3060 ZX= -0.0000 XY= 16.1908 YY= -24.5609 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 176.7296 Eigenvalues: -27.2849 49.9693 176.7296 6 C Isotropic = 79.7756 Anisotropy = 157.2003 XX= 28.8706 YX= -38.7771 ZX= -0.0000 XY= -17.3712 YY= 25.8804 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 184.5758 Eigenvalues: -0.7385 55.4894 184.5758 7 C Isotropic = 47.0059 Anisotropy = 99.9696 XX= -13.8080 YX= 23.2424 ZX= -0.0000 XY= 21.3808 YY= 41.1734 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 113.6523 Eigenvalues: -21.7227 49.0881 113.6523 8 C Isotropic = 81.2336 Anisotropy = 138.3126 XX= 53.2405 YX= 15.0091 ZX= -0.0000 XY= -3.2762 YY= 17.0181 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 173.4420 Eigenvalues: 16.0917 54.1669 173.4420 9 H Isotropic = 24.5520 Anisotropy = 6.4388 XX= 28.8261 YX= -0.1827 ZX= -0.0000 XY= -0.3712 YY= 24.6815 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 20.1485 Eigenvalues: 20.1485 24.6631 28.8446 10 N Isotropic = -110.9079 Anisotropy = 265.2022 XX= -235.7536 YX= 27.5609 ZX= 0.0000 XY= 27.0541 YY= -162.8637 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 65.8935 Eigenvalues: -244.8492 -153.7682 65.8935 11 O Isotropic = -270.1465 Anisotropy = 710.5083 XX= -468.4820 YX= -205.2052 ZX= 0.0000 XY= 21.5752 YY= -545.4833 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 203.5257 Eigenvalues: -606.5431 -407.4221 203.5257 12 O Isotropic = -267.5955 Anisotropy = 708.5875 XX= -405.9817 YX= 104.2505 ZX= 0.0000 XY= -124.0673 YY= -601.6009 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 204.7962 Eigenvalues: -602.1015 -405.4811 204.7962 13 H Isotropic = 24.4765 Anisotropy = 4.5235 XX= 27.0047 YX= -1.1861 ZX= -0.0000 XY= -0.5798 YY= 25.8930 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 20.5319 Eigenvalues: 20.5319 25.4055 27.4922 14 H Isotropic = 24.9384 Anisotropy = 4.8833 XX= 27.8918 YX= 0.7054 ZX= -0.0000 XY= 1.0352 YY= 25.6866 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.2368 Eigenvalues: 21.2368 25.3845 28.1939 15 H Isotropic = 25.5625 Anisotropy = 7.5364 XX= 25.3024 YX= 2.2129 ZX= -0.0000 XY= 1.6862 YY= 29.8675 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.5175 Eigenvalues: 21.5175 24.5831 30.5868 16 H Isotropic = 28.1548 Anisotropy = 7.8136 XX= 32.0979 YX= 3.6349 ZX= 0.0000 XY= 1.3570 YY= 28.4430 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 23.9236 Eigenvalues: 23.9236 27.1770 33.3639 17 H Isotropic = 28.6110 Anisotropy = 7.9995 XX= 31.2826 YX= -2.1550 ZX= 3.8096 XY= -0.6723 YY= 26.9699 ZY= -1.4818 XZ= 3.3846 YZ= -0.8112 ZZ= 27.5806 Eigenvalues: 25.3384 26.5506 33.9440 18 H Isotropic = 28.6110 Anisotropy = 7.9995 XX= 31.2826 YX= -2.1550 ZX= -3.8096 XY= -0.6723 YY= 26.9699 ZY= 1.4818 XZ= -3.3846 YZ= 0.8112 ZZ= 27.5806 Eigenvalues: 25.3384 26.5506 33.9440 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 -- -19.19787 -19.17811 -19.17801 -14.56907 -10.27390 Alpha occ. eigenvalues -- -10.25729 -10.25295 -10.21734 -10.21611 -10.21339 Alpha occ. eigenvalues -- -10.21144 -1.22099 -1.08496 -1.04810 -0.88695 Alpha occ. eigenvalues -- -0.80494 -0.78113 -0.71817 -0.70138 -0.62823 Alpha occ. eigenvalues -- -0.59194 -0.56282 -0.52828 -0.51907 -0.51290 Alpha occ. eigenvalues -- -0.50692 -0.49132 -0.48620 -0.45326 -0.43677 Alpha occ. eigenvalues -- -0.40001 -0.39968 -0.39417 -0.34984 -0.34266 Alpha occ. eigenvalues -- -0.30652 -0.30429 -0.28769 -0.28050 -0.24352 Alpha virt. eigenvalues -- -0.08547 -0.01767 0.00976 0.07413 0.09123 Alpha virt. eigenvalues -- 0.11382 0.13522 0.14366 0.14807 0.15389 Alpha virt. eigenvalues -- 0.15984 0.18267 0.19938 0.23335 0.26986 Alpha virt. eigenvalues -- 0.28077 0.28791 0.29933 0.36616 0.40618 Alpha virt. eigenvalues -- 0.43513 0.47319 0.49473 0.50319 0.51505 Alpha virt. eigenvalues -- 0.53306 0.53691 0.57051 0.57053 0.57647 Alpha virt. eigenvalues -- 0.58835 0.59646 0.61116 0.64277 0.64357 Alpha virt. eigenvalues -- 0.65586 0.71042 0.72041 0.74049 0.76344 Alpha virt. eigenvalues -- 0.77195 0.80541 0.81179 0.81883 0.83352 Alpha virt. eigenvalues -- 0.84312 0.84915 0.87632 0.89951 0.91711 Alpha virt. eigenvalues -- 0.92511 0.93410 0.95161 0.98132 0.99681 Alpha virt. eigenvalues -- 1.01307 1.03696 1.03849 1.05660 1.07607 Alpha virt. eigenvalues -- 1.10918 1.15993 1.19586 1.21808 1.23652 Alpha virt. eigenvalues -- 1.27695 1.27988 1.30480 1.35205 1.36082 Alpha virt. eigenvalues -- 1.38916 1.42553 1.43178 1.45534 1.46181 Alpha virt. eigenvalues -- 1.47192 1.50513 1.52947 1.65827 1.70239 Alpha virt. eigenvalues -- 1.71262 1.71377 1.76300 1.78407 1.80974 Alpha virt. eigenvalues -- 1.82774 1.85645 1.87622 1.89370 1.91834 Alpha virt. eigenvalues -- 1.93845 1.94562 1.95501 1.99458 2.03024 Alpha virt. eigenvalues -- 2.05704 2.07742 2.08318 2.12726 2.14076 Alpha virt. eigenvalues -- 2.14307 2.15160 2.20885 2.23346 2.23397 Alpha virt. eigenvalues -- 2.27250 2.33883 2.34623 2.40167 2.48642 Alpha virt. eigenvalues -- 2.48700 2.53888 2.53956 2.60339 2.61399 Alpha virt. eigenvalues -- 2.62860 2.68733 2.71111 2.74323 2.79908 Alpha virt. eigenvalues -- 2.81866 2.89733 2.90733 2.96497 3.05806 Alpha virt. eigenvalues -- 3.08504 3.20334 3.42303 3.72591 3.89057 Alpha virt. eigenvalues -- 3.97369 4.02951 4.07632 4.11466 4.18618 Alpha virt. eigenvalues -- 4.30378 4.33377 4.48611 4.73410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899909 0.244588 -0.042684 -0.006273 0.000358 -0.000001 2 O 0.244588 8.190353 0.279515 -0.060813 0.003684 0.000363 3 C -0.042684 0.279515 4.552019 0.471042 0.004067 -0.035523 4 C -0.006273 -0.060813 0.471042 5.092638 0.497911 -0.041191 5 C 0.000358 0.003684 0.004067 0.497911 4.899393 0.498791 6 C -0.000001 0.000363 -0.035523 -0.041191 0.498791 5.045572 7 C -0.000127 0.002492 -0.009169 -0.036744 -0.009445 0.498501 8 C 0.004298 -0.048099 0.474387 -0.078804 -0.037006 -0.103853 9 H -0.000152 -0.000003 -0.032531 0.006482 -0.000374 0.005705 10 N 0.000001 -0.000025 0.003379 0.000293 0.003835 -0.040184 11 O -0.000000 0.000000 -0.000013 -0.000006 0.001131 0.001146 12 O 0.000000 -0.000001 0.001436 -0.000005 -0.000043 0.007189 13 H -0.000000 0.000002 0.000150 0.004403 -0.038279 0.349641 14 H -0.000006 -0.000046 0.003137 -0.037647 0.360974 -0.036924 15 H 0.006362 -0.007486 -0.045252 0.357611 -0.038943 0.004300 16 H 0.387619 -0.032770 0.003307 0.000229 0.000002 0.000000 17 H 0.363675 -0.034669 -0.004669 0.004420 -0.000143 -0.000009 18 H 0.363675 -0.034669 -0.004669 0.004420 -0.000143 -0.000009 7 8 9 10 11 12 1 C -0.000127 0.004298 -0.000152 0.000001 -0.000000 0.000000 2 O 0.002492 -0.048099 -0.000003 -0.000025 0.000000 -0.000001 3 C -0.009169 0.474387 -0.032531 0.003379 -0.000013 0.001436 4 C -0.036744 -0.078804 0.006482 0.000293 -0.000006 -0.000005 5 C -0.009445 -0.037006 -0.000374 0.003835 0.001131 -0.000043 6 C 0.498501 -0.103853 0.005705 -0.040184 0.001146 0.007189 7 C 4.887385 0.473397 -0.028967 0.170082 -0.099146 -0.097826 8 C 0.473397 5.200177 0.336713 -0.033673 0.007584 0.002919 9 H -0.028967 0.336713 0.517772 -0.011613 0.000185 0.017007 10 N 0.170082 -0.033673 -0.011613 5.947659 0.298090 0.294587 11 O -0.099146 0.007584 0.000185 0.298090 8.270724 -0.104077 12 O -0.097826 0.002919 0.017007 0.294587 -0.104077 8.270789 13 H -0.029051 0.005653 -0.000115 -0.011536 0.017053 0.000164 14 H 0.003106 0.000793 0.000013 -0.000085 0.000003 0.000001 15 H 0.000501 0.004444 -0.000119 0.000004 0.000000 0.000000 16 H -0.000001 -0.000115 -0.000024 -0.000000 0.000000 0.000000 17 H 0.000013 0.000008 0.000024 0.000000 -0.000000 -0.000000 18 H 0.000013 0.000008 0.000024 0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000006 0.006362 0.387619 0.363675 0.363675 2 O 0.000002 -0.000046 -0.007486 -0.032770 -0.034669 -0.034669 3 C 0.000150 0.003137 -0.045252 0.003307 -0.004669 -0.004669 4 C 0.004403 -0.037647 0.357611 0.000229 0.004420 0.004420 5 C -0.038279 0.360974 -0.038943 0.000002 -0.000143 -0.000143 6 C 0.349641 -0.036924 0.004300 0.000000 -0.000009 -0.000009 7 C -0.029051 0.003106 0.000501 -0.000001 0.000013 0.000013 8 C 0.005653 0.000793 0.004444 -0.000115 0.000008 0.000008 9 H -0.000115 0.000013 -0.000119 -0.000024 0.000024 0.000024 10 N -0.011536 -0.000085 0.000004 -0.000000 0.000000 0.000000 11 O 0.017053 0.000003 0.000000 0.000000 -0.000000 -0.000000 12 O 0.000164 0.000001 0.000000 0.000000 -0.000000 -0.000000 13 H 0.527768 -0.004527 -0.000126 -0.000000 0.000000 0.000000 14 H -0.004527 0.567562 -0.005257 -0.000000 0.000003 0.000003 15 H -0.000126 -0.005257 0.574704 -0.000097 0.001676 0.001676 16 H -0.000000 -0.000000 -0.000097 0.523237 -0.030602 -0.030602 17 H 0.000000 0.000003 0.001676 -0.030602 0.590931 -0.048066 18 H 0.000000 0.000003 0.001676 -0.030602 -0.048066 0.590931 Mulliken charges: 1 1 C -0.221241 2 O -0.502415 3 C 0.382071 4 C -0.177966 5 C -0.145770 6 C -0.153515 7 C 0.274985 8 C -0.208829 9 H 0.189973 10 N 0.379188 11 O -0.392673 12 O -0.392141 13 H 0.178801 14 H 0.148898 15 H 0.146002 16 H 0.179817 17 H 0.157407 18 H 0.157407 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.273391 2 O -0.502415 3 C 0.382071 4 C -0.031964 5 C 0.003128 6 C 0.025286 7 C 0.274985 8 C -0.018856 10 N 0.379188 11 O -0.392673 12 O -0.392141 Electronic spatial extent (au): = 1970.6663 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7578 Y= -1.8314 Z= -0.0000 Tot= 6.0420 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.3379 YY= -60.7063 ZZ= -63.0638 XY= 1.8699 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9685 YY= 1.6630 ZZ= -0.6945 XY= 1.8699 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 84.4668 YYY= -6.0038 ZZZ= 0.0000 XYY= 4.4562 XXY= 3.6283 XXZ= 0.0000 XZZ= -7.6100 YZZ= 5.8101 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1783.8602 YYYY= -527.6333 ZZZZ= -64.9892 XXXY= -12.0239 XXXZ= 0.0000 YYYX= -46.0165 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -397.4097 XXZZ= -304.6271 YYZZ= -111.7609 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -19.8524 N-N= 5.852508742864D+02 E-N=-2.456760217340D+03 KE= 5.463298863080D+02 Symmetry A' KE= 5.245148831873D+02 Symmetry A" KE= 2.181500312075D+01 1\1\GINC-COMPUTE-2-47\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 20867894\C,2,1.359858732,1,118.4940285\C,3,1.402018374,2,124.8485151,1 ,0.,0\C,4,1.39877434,3,119.8644274,2,180.,0\C,5,1.390246599,4,121.2263 423,3,0.,0\C,6,1.39586887,5,117.6221868,4,0.,0\C,3,1.401071507,4,119.7 357828,5,0.,0\H,8,1.082273097,3,120.4032197,4,180.,0\N,7,1.475015359,8 ,118.32626,3,180.,0\O,10,1.230681213,7,117.5607468,8,180.,0\O,10,1.230 394565,7,117.8335052,8,0.,0\H,6,1.081935729,5,122.3561004,4,180.,0\H,5 ,1.085987119,4,119.1667647,3,180.,0\H,4,1.08369642,5,119.3808269,6,180 .,0\H,1,1.091013143,2,105.7627008,3,180.,0\H,1,1.097726204,2,111.49762 71,3,-61.27391866,0\H,1,1.097726204,2,111.4976271,3,61.27391866,0\\Ver sion=ES64L-G16RevB.01\State=1-A'\HF=-551.2727803\RMSD=5.906e-09\Dipole =0.1114076,0.,-2.3745048\Quadrupole=1.7994324,-0.5163243,-1.283108,0., 0.7171177,0.\PG=CS [SG(C7H5N1O3),X(H2)]\\@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 2 minutes 14.2 seconds. Elapsed time: 0 days 0 hours 2 minutes 14.1 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 3 17:48:41 2019.