Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/608914/Gau-5244.inp" -scrdir="/scratch/webmo-5066/608914/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5245. 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 N 8 B8 3 A7 4 D6 0 O 9 B9 8 A8 3 D7 0 O 9 B10 8 A9 3 D8 0 H 7 B11 8 A10 3 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 1.42334 B2 1.34677 B3 1.4064 B4 1.39181 B5 1.39537 B6 1.38857 B7 1.41944 B8 1.47167 B9 1.22798 B10 1.23534 B11 1.08248 B12 1.08503 B13 1.0866 B14 1.08274 B15 1.09053 B16 1.09696 B17 1.09696 A1 119.144 A2 122.95154 A3 121.23277 A4 120.77449 A5 118.96931 A6 117.41653 A7 122.86427 A8 119.06409 A9 117.04925 A10 117.51487 A11 120.88422 A12 119.00149 A13 119.18353 A14 105.18295 A15 111.49217 A16 111.49217 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 0. D8 180. D9 180. D10 180. D11 180. D12 180. D13 180. D14 -61.43868 D15 61.43868 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 1.423339 3 6 0 1.176267 0.000000 2.079225 4 6 0 2.419143 0.000000 1.421032 5 6 0 3.613875 0.000000 2.135010 6 6 0 3.611725 0.000000 3.530377 7 6 0 2.395862 0.000000 4.201045 8 6 0 1.188354 0.000000 3.498611 9 7 0 -0.040941 0.000000 4.307711 10 8 0 -1.129344 0.000000 3.739101 11 8 0 0.094681 0.000000 5.535581 12 1 0 2.345386 0.000000 5.282347 13 1 0 4.542043 0.000000 4.088761 14 1 0 4.553612 0.000000 1.589480 15 1 0 2.450872 0.000000 0.338754 16 1 0 -1.052463 0.000000 -0.285612 17 1 0 0.487987 0.896471 -0.401896 18 1 0 0.487987 -0.896471 -0.401896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423339 0.000000 3 C 2.388887 1.346770 0.000000 4 C 2.805635 2.419144 1.406400 0.000000 5 C 4.197423 3.683282 2.438246 1.391815 0.000000 6 C 5.050556 4.181407 2.835013 2.423136 1.395369 7 C 4.836210 3.668215 2.447352 2.780111 2.398345 8 C 3.694924 2.391430 1.419438 2.414783 2.782545 9 N 4.307905 2.884662 2.539241 3.792747 4.251859 10 O 3.905931 2.576465 2.840956 4.238539 5.007118 11 O 5.536390 4.113331 3.621633 4.725742 4.893731 12 H 5.779622 4.515836 3.409814 3.862020 3.393346 13 H 6.111311 5.266367 3.920036 3.409323 2.163017 14 H 4.823051 4.556641 3.412669 2.141105 1.086604 15 H 2.474172 2.680130 2.157280 1.082742 2.139885 16 H 1.090528 2.007036 3.249567 3.868421 5.256816 17 H 1.096956 2.091238 2.726417 2.802872 4.124406 18 H 1.096956 2.091238 2.726417 2.802872 4.124406 6 7 8 9 10 6 C 0.000000 7 C 1.388567 0.000000 8 C 2.423579 1.396956 0.000000 9 N 3.734463 2.439136 1.471669 0.000000 10 O 4.745661 3.555344 2.330142 1.227982 0.000000 11 O 4.048510 2.660154 2.312005 1.235337 2.173839 12 H 2.161715 1.082480 2.126132 2.577687 3.802020 13 H 1.085027 2.149116 3.405217 4.588211 5.682156 14 H 2.157368 3.387648 3.869075 5.338417 6.075925 15 H 3.396180 3.862682 3.402741 4.686336 4.937642 16 H 6.026311 5.658713 4.397909 4.703381 4.025447 17 H 5.101389 5.062678 4.063020 4.823259 4.535116 18 H 5.101389 5.062678 4.063020 4.823259 4.535116 11 12 13 14 15 11 O 0.000000 12 H 2.264906 0.000000 13 H 4.676784 2.499989 0.000000 14 H 5.954307 4.302735 2.499308 0.000000 15 H 5.706018 4.944718 4.293664 2.446595 0.000000 16 H 5.933146 6.522848 7.101664 5.911348 3.558537 17 H 6.017639 6.046835 6.115965 4.615034 2.281478 18 H 6.017639 6.046835 6.115965 4.615034 2.281478 16 17 18 16 H 0.000000 17 H 1.786104 0.000000 18 H 1.786104 1.792942 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 0.961832 -2.906821 0.000000 2 8 0 1.052996 -1.486404 0.000000 3 6 0 -0.078847 -0.756527 -0.000000 4 6 0 -1.361328 -1.333764 -0.000000 5 6 0 -2.507877 -0.544730 -0.000000 6 6 0 -2.416360 0.847635 -0.000000 7 6 0 -1.160038 1.439050 -0.000000 8 6 0 0.000000 0.660719 -0.000000 9 7 0 1.278593 1.389423 0.000000 10 8 0 2.328343 0.752269 0.000000 11 8 0 1.221893 2.623458 0.000000 12 1 0 -1.040410 2.514899 -0.000000 13 1 0 -3.309004 1.464458 -0.000000 14 1 0 -3.480625 -1.028951 -0.000000 15 1 0 -1.462311 -2.411787 -0.000000 16 1 0 1.993841 -3.259255 0.000000 17 1 0 0.449106 -3.276637 0.896471 18 1 0 0.449106 -3.276637 -0.896471 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4095786 1.1966700 0.6499104 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 601.3713576820 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= 3.94D-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) = -551.262992398 A.U. after 15 cycles NFock= 15 Conv=0.75D-08 -V/T= 2.0091 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= 1.95D+01 1.36D+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= 8.24D-02 1.95D-01. 3 vectors produced by pass 2 Test12= 1.85D-13 3.33D-08 XBig12= 6.88D-04 9.06D-03. 3 vectors produced by pass 3 Test12= 1.85D-13 3.33D-08 XBig12= 2.20D-06 3.74D-04. 3 vectors produced by pass 4 Test12= 1.85D-13 3.33D-08 XBig12= 6.35D-09 2.13D-05. 3 vectors produced by pass 5 Test12= 1.85D-13 3.33D-08 XBig12= 2.46D-11 1.25D-06. 2 vectors produced by pass 6 Test12= 1.85D-13 3.33D-08 XBig12= 3.85D-14 5.22D-08. InvSVY: IOpt=1 It= 1 EMax= 5.64D-17 Solved reduced A of dimension 20 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 136.7434 Anisotropy = 64.9013 XX= 110.3635 YX= -3.4139 ZX= -0.0000 XY= 0.7165 YY= 179.9848 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 119.8818 Eigenvalues: 110.3373 119.8818 180.0109 2 O Isotropic = 224.1411 Anisotropy = 144.5328 XX= 232.9997 YX= -52.9742 ZX= -0.0000 XY= 3.9775 YY= 118.9274 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 320.4963 Eigenvalues: 113.8887 238.0384 320.4963 3 C Isotropic = 41.0761 Anisotropy = 126.6345 XX= 5.6186 YX= 29.7483 ZX= 0.0000 XY= -8.5226 YY= -7.8893 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 125.4991 Eigenvalues: -13.7151 11.4443 125.4991 4 C Isotropic = 82.8927 Anisotropy = 143.7422 XX= 65.5314 YX= -2.2365 ZX= -0.0000 XY= -19.8607 YY= 4.4258 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 178.7208 Eigenvalues: 2.4895 67.4677 178.7208 5 C Isotropic = 61.7222 Anisotropy = 172.6780 XX= -23.0552 YX= -34.0198 ZX= -0.0000 XY= -31.0507 YY= 31.3808 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 176.8408 Eigenvalues: -38.2560 46.5817 176.8408 6 C Isotropic = 76.9132 Anisotropy = 152.5710 XX= 11.3073 YX= 34.2926 ZX= -0.0000 XY= 35.5079 YY= 40.8052 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 178.6272 Eigenvalues: -11.8326 63.9450 178.6272 7 C Isotropic = 66.3728 Anisotropy = 168.4139 XX= 39.5667 YX= -9.5538 ZX= -0.0000 XY= 10.3325 YY= -19.0971 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 178.6487 Eigenvalues: -19.0997 39.5693 178.6487 8 C Isotropic = 57.6708 Anisotropy = 95.6735 XX= 22.3448 YX= -26.0890 ZX= -0.0000 XY= -2.5431 YY= 29.2144 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 121.4531 Eigenvalues: 11.0573 40.5019 121.4531 9 N Isotropic = -107.9926 Anisotropy = 253.9919 XX= -217.9448 YX= -39.6727 ZX= -0.0000 XY= -47.3288 YY= -167.3683 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 61.3353 Eigenvalues: -242.9737 -142.3395 61.3353 10 O Isotropic = -307.4480 Anisotropy = 717.9021 XX= -597.7573 YX= 241.8481 ZX= 0.0000 XY= -2.8417 YY= -495.7402 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 171.1534 Eigenvalues: -676.6829 -416.8146 171.1534 11 O Isotropic = -258.8224 Anisotropy = 650.9985 XX= -420.6005 YX= -79.4861 ZX= -0.0000 XY= 152.2308 YY= -531.0433 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 175.1766 Eigenvalues: -541.9457 -409.6982 175.1766 12 H Isotropic = 23.8022 Anisotropy = 5.0851 XX= 27.1394 YX= 0.1347 ZX= 0.0000 XY= 0.6293 YY= 24.4304 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 19.8367 Eigenvalues: 19.8367 24.3775 27.1922 13 H Isotropic = 25.3528 Anisotropy = 4.0080 XX= 26.7351 YX= 0.6960 ZX= 0.0000 XY= 0.8821 YY= 27.5420 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.7812 Eigenvalues: 21.7812 26.2523 28.0248 14 H Isotropic = 24.8477 Anisotropy = 5.1293 XX= 25.7300 YX= -1.7610 ZX= 0.0000 XY= -1.4949 YY= 27.2227 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.5903 Eigenvalues: 21.5903 24.6855 28.2673 15 H Isotropic = 25.6310 Anisotropy = 7.8082 XX= 30.6936 YX= -0.5733 ZX= 0.0000 XY= -1.2665 YY= 24.9152 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.2843 Eigenvalues: 21.2843 24.7723 30.8365 16 H Isotropic = 27.9570 Anisotropy = 7.6852 XX= 29.5752 YX= -1.7273 ZX= 0.0000 XY= -4.0515 YY= 30.6987 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 23.5971 Eigenvalues: 23.5971 27.1934 33.0805 17 H Isotropic = 28.5761 Anisotropy = 7.9870 XX= 26.6455 YX= -0.3262 ZX= -0.6735 XY= 1.0791 YY= 31.5416 ZY= -3.9684 XZ= -0.2177 YZ= -3.6834 ZZ= 27.5413 Eigenvalues: 25.1997 26.6279 33.9008 18 H Isotropic = 28.5761 Anisotropy = 7.9870 XX= 26.6455 YX= -0.3262 ZX= 0.6735 XY= 1.0791 YY= 31.5416 ZY= 3.9684 XZ= 0.2177 YZ= 3.6834 ZZ= 27.5413 Eigenvalues: 25.1997 26.6279 33.9008 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 -- -19.20076 -19.16683 -19.16482 -14.56167 -10.28557 Alpha occ. eigenvalues -- -10.25687 -10.24945 -10.21934 -10.21498 -10.21226 Alpha occ. eigenvalues -- -10.20652 -1.21108 -1.09097 -1.03585 -0.88293 Alpha occ. eigenvalues -- -0.80540 -0.77444 -0.72943 -0.69116 -0.62076 Alpha occ. eigenvalues -- -0.60085 -0.55822 -0.52823 -0.52069 -0.50886 Alpha occ. eigenvalues -- -0.48726 -0.48632 -0.48459 -0.46227 -0.43386 Alpha occ. eigenvalues -- -0.40201 -0.39901 -0.38149 -0.35281 -0.34381 Alpha occ. eigenvalues -- -0.29498 -0.29242 -0.27817 -0.27203 -0.24530 Alpha virt. eigenvalues -- -0.07764 -0.01207 0.00608 0.06784 0.09234 Alpha virt. eigenvalues -- 0.11032 0.13610 0.14403 0.14808 0.15540 Alpha virt. eigenvalues -- 0.16179 0.18086 0.19519 0.23930 0.27059 Alpha virt. eigenvalues -- 0.28437 0.30046 0.32345 0.34021 0.39657 Alpha virt. eigenvalues -- 0.47069 0.49442 0.50350 0.50472 0.52124 Alpha virt. eigenvalues -- 0.53606 0.54811 0.56548 0.56943 0.58558 Alpha virt. eigenvalues -- 0.59020 0.59339 0.59458 0.60284 0.64184 Alpha virt. eigenvalues -- 0.65474 0.69398 0.72689 0.73001 0.76594 Alpha virt. eigenvalues -- 0.79697 0.79903 0.81665 0.82806 0.83279 Alpha virt. eigenvalues -- 0.84434 0.85084 0.88602 0.90067 0.91125 Alpha virt. eigenvalues -- 0.93293 0.95440 0.95907 0.97906 1.00453 Alpha virt. eigenvalues -- 1.01041 1.03435 1.04812 1.04907 1.06446 Alpha virt. eigenvalues -- 1.11403 1.16053 1.20381 1.21683 1.25433 Alpha virt. eigenvalues -- 1.28777 1.29917 1.31472 1.35744 1.36650 Alpha virt. eigenvalues -- 1.40147 1.42767 1.43744 1.45056 1.47617 Alpha virt. eigenvalues -- 1.49474 1.50802 1.58085 1.68046 1.69172 Alpha virt. eigenvalues -- 1.71002 1.72666 1.76137 1.78300 1.82271 Alpha virt. eigenvalues -- 1.82945 1.84269 1.85802 1.89779 1.90845 Alpha virt. eigenvalues -- 1.95326 1.98145 1.98680 2.00281 2.03602 Alpha virt. eigenvalues -- 2.06325 2.09318 2.09390 2.13543 2.14002 Alpha virt. eigenvalues -- 2.14590 2.16033 2.20226 2.24020 2.25326 Alpha virt. eigenvalues -- 2.27759 2.33146 2.35531 2.44206 2.46300 Alpha virt. eigenvalues -- 2.51919 2.57065 2.57494 2.60746 2.62345 Alpha virt. eigenvalues -- 2.63255 2.67061 2.70665 2.70827 2.78927 Alpha virt. eigenvalues -- 2.86407 2.88233 2.91695 2.95525 2.99640 Alpha virt. eigenvalues -- 3.07741 3.26346 3.41158 3.73122 3.91507 Alpha virt. eigenvalues -- 3.98519 4.05312 4.08499 4.11450 4.20554 Alpha virt. eigenvalues -- 4.32087 4.36468 4.51401 4.83773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.907707 0.238024 -0.041206 -0.008321 0.000303 0.000004 2 O 0.238024 8.169243 0.311704 -0.070825 0.004018 -0.000075 3 C -0.041206 0.311704 4.672283 0.447533 -0.002743 -0.037169 4 C -0.008321 -0.070825 0.447533 5.122462 0.505346 -0.026416 5 C 0.000303 0.004018 -0.002743 0.505346 4.855698 0.530328 6 C 0.000004 -0.000075 -0.037169 -0.026416 0.530328 4.900179 7 C -0.000089 0.003689 -0.065298 -0.050633 -0.025567 0.498650 8 C 0.005963 -0.067232 0.421856 -0.048715 -0.037945 -0.020630 9 N -0.000192 -0.000288 -0.030605 0.005121 -0.000239 0.004423 10 O 0.000650 -0.011340 -0.005258 0.000220 -0.000017 -0.000010 11 O 0.000002 -0.000009 0.004283 -0.000056 -0.000011 0.001369 12 H 0.000002 -0.000034 0.006276 -0.000106 0.004766 -0.037855 13 H -0.000000 0.000001 0.000533 0.004970 -0.041542 0.363449 14 H -0.000013 -0.000044 0.003697 -0.038851 0.360058 -0.039879 15 H 0.008069 -0.008648 -0.044315 0.358039 -0.037600 0.004627 16 H 0.389002 -0.033461 0.003266 0.000138 -0.000001 -0.000000 17 H 0.362573 -0.032389 -0.006115 0.005263 -0.000077 -0.000002 18 H 0.362573 -0.032389 -0.006115 0.005263 -0.000077 -0.000002 7 8 9 10 11 12 1 C -0.000089 0.005963 -0.000192 0.000650 0.000002 0.000002 2 O 0.003689 -0.067232 -0.000288 -0.011340 -0.000009 -0.000034 3 C -0.065298 0.421856 -0.030605 -0.005258 0.004283 0.006276 4 C -0.050633 -0.048715 0.005121 0.000220 -0.000056 -0.000106 5 C -0.025567 -0.037945 -0.000239 -0.000017 -0.000011 0.004766 6 C 0.498650 -0.020630 0.004423 -0.000010 0.001369 -0.037855 7 C 5.035341 0.496731 -0.046149 0.007682 -0.001832 0.344772 8 C 0.496731 5.054383 0.151615 -0.078377 -0.102989 -0.028497 9 N -0.046149 0.151615 5.975668 0.291635 0.297008 -0.014977 10 O 0.007682 -0.078377 0.291635 8.280678 -0.102784 0.000266 11 O -0.001832 -0.102989 0.297008 -0.102784 8.288445 0.023564 12 H 0.344772 -0.028497 -0.014977 0.000266 0.023564 0.518499 13 H -0.038143 0.003564 -0.000063 0.000001 -0.000001 -0.005006 14 H 0.004468 0.000487 0.000002 -0.000000 0.000000 -0.000150 15 H 0.000582 0.003292 -0.000051 0.000005 0.000001 0.000010 16 H 0.000006 0.000131 -0.000030 0.000092 0.000000 -0.000000 17 H -0.000018 -0.000476 0.000015 -0.000029 -0.000000 -0.000000 18 H -0.000018 -0.000476 0.000015 -0.000029 -0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000013 0.008069 0.389002 0.362573 0.362573 2 O 0.000001 -0.000044 -0.008648 -0.033461 -0.032389 -0.032389 3 C 0.000533 0.003697 -0.044315 0.003266 -0.006115 -0.006115 4 C 0.004970 -0.038851 0.358039 0.000138 0.005263 0.005263 5 C -0.041542 0.360058 -0.037600 -0.000001 -0.000077 -0.000077 6 C 0.363449 -0.039879 0.004627 -0.000000 -0.000002 -0.000002 7 C -0.038143 0.004468 0.000582 0.000006 -0.000018 -0.000018 8 C 0.003564 0.000487 0.003292 0.000131 -0.000476 -0.000476 9 N -0.000063 0.000002 -0.000051 -0.000030 0.000015 0.000015 10 O 0.000001 -0.000000 0.000005 0.000092 -0.000029 -0.000029 11 O -0.000001 0.000000 0.000001 0.000000 -0.000000 -0.000000 12 H -0.005006 -0.000150 0.000010 -0.000000 -0.000000 -0.000000 13 H 0.572413 -0.004850 -0.000167 -0.000000 0.000000 0.000000 14 H -0.004850 0.574797 -0.005655 -0.000000 0.000004 0.000004 15 H -0.000167 -0.005655 0.571889 -0.000047 0.001321 0.001321 16 H -0.000000 -0.000000 -0.000047 0.513734 -0.030220 -0.030220 17 H 0.000000 0.000004 0.001321 -0.030220 0.586931 -0.046630 18 H 0.000000 0.000004 0.001321 -0.030220 -0.046630 0.586931 Mulliken charges: 1 1 C -0.225051 2 O -0.469947 3 C 0.367394 4 C -0.210434 5 C -0.114697 6 C -0.140991 7 C -0.164173 8 C 0.247312 9 N 0.367090 10 O -0.383385 11 O -0.406989 12 H 0.188471 13 H 0.144841 14 H 0.145924 15 H 0.147328 16 H 0.187611 17 H 0.159848 18 H 0.159848 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.282255 2 O -0.469947 3 C 0.367394 4 C -0.063106 5 C 0.031227 6 C 0.003850 7 C 0.024298 8 C 0.247312 9 N 0.367090 10 O -0.383385 11 O -0.406989 Electronic spatial extent (au): = 1670.2808 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0173 Y= -4.1637 Z= -0.0000 Tot= 5.7858 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.3901 YY= -56.6116 ZZ= -63.0923 XY= -6.3966 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3588 YY= 4.4198 ZZ= -2.0610 XY= -6.3966 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.7454 YYY= -39.7738 ZZZ= -0.0000 XYY= -2.2614 XXY= -8.7986 XXZ= -0.0000 XZZ= 12.8622 YZZ= 2.5342 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -943.9371 YYYY= -1012.3079 ZZZZ= -65.0385 XXXY= -39.8833 XXXZ= 0.0000 YYYX= -77.2830 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -324.2929 XXZZ= -183.9562 YYZZ= -186.0441 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -1.6695 N-N= 6.013713576820D+02 E-N=-2.489217495167D+03 KE= 5.463148046295D+02 Symmetry A' KE= 5.245297200320D+02 Symmetry A" KE= 2.178508459751D+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 23339435\C,2,1.346769844,1,119.1440016\C,3,1.406399683,2,122.9515423,1 ,0.,0\C,4,1.391814529,3,121.2327743,2,180.,0\C,5,1.395369361,4,120.774 489,3,0.,0\C,6,1.388566834,5,118.9693143,4,0.,0\C,3,1.419437591,4,117. 4165321,5,0.,0\N,8,1.471668977,3,122.8642686,4,180.,0\O,9,1.227981681, 8,119.0640936,3,0.,0\O,9,1.235336906,8,117.049251,3,180.,0\H,7,1.08247 9528,8,117.5148698,3,180.,0\H,6,1.085027154,5,120.8842207,4,180.,0\H,5 ,1.086604182,4,119.0014878,3,180.,0\H,4,1.08274233,5,119.1835316,6,180 .,0\H,1,1.09052845,2,105.1829493,3,180.,0\H,1,1.096955824,2,111.492166 1,3,-61.43868022,0\H,1,1.096955824,2,111.4921661,3,61.43868022,0\\Vers ion=ES64L-G16RevB.01\State=1-A'\HF=-551.2629924\RMSD=7.530e-09\Dipole= 1.4723806,0.,-1.7359823\Quadrupole=-1.125082,-1.5322718,2.6573538,0.,5 .0388526,0.\PG=CS [SG(C7H5N1O3),X(H2)]\\@ My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 2 minutes 26.0 seconds. Elapsed time: 0 days 0 hours 2 minutes 26.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 3 17:58:08 2019.